diff --git a/sharc/software/apps/CASTEP.rst b/sharc/software/apps/CASTEP.rst index 8de0eda20..b670d1b37 100644 --- a/sharc/software/apps/CASTEP.rst +++ b/sharc/software/apps/CASTEP.rst @@ -8,13 +8,18 @@ CASTEP Licensing --------- -Only licensed users of CASTEP are entitled to use it and license details are available on `CASTEP's website `_. Access to CASTEP on the system is controlled using a Unix group. That is, only members of the ``castep`` group can access and run the program. To be added to this group, you will need to contact ``research-it@sheffield.ac.uk`` and provide evidence of your eligibility to use CASTEP. +Only licensed users of CASTEP are entitled to use it and license details are available on `CASTEP's website `_. +Access to CASTEP on the system is controlled using a Unix group. +That is, only members of the ``castep`` group can access and run the program. +To be added to this group, you will need to contact ``research-it@sheffield.ac.uk`` and provide evidence of your eligibility to use CASTEP. Interactive Usage ----------------- -The serial version of CASTEP should be used for interactive usage. After connecting to ShARC (see :ref:`ssh`), start an interactive session with the ``qrsh`` or ``qsh`` command. Make the serial version of CASTEP available using the following command: :: +The serial version of CASTEP should be used for interactive usage. +After connecting to ShARC (see :ref:`ssh`), start an interactive session with the ``qrsh`` or ``qsh`` command. +Make the serial version of CASTEP available using the following command: :: - module load apps/castep/16.11/gcc-5.4 + module load apps/castep/16.11/intel-15.0.7 The CASTEP executable is called ``castep.serial`` so if you execute :: @@ -38,69 +43,70 @@ If, instead, you get: :: -bash: castep.serial: command not found -It is probably because you are not a member of the ``castep`` group. See the section on Licensing above for details on how to be added to this group. +It is probably because you are not a member of the ``castep`` group. +See `Licensing` for details on how to be added to this group. Interactive usage is fine for small CASTEP jobs such as the Silicon example given at http://www.castep.org/Tutorials/BasicsAndBonding To run this example, you can do: :: - # Get the files, decompress them and enter the directory containing them - wget http://www.castep.org/files/Si2.tgz - tar -xvzf ./Si2.tgz - cd Si2 + # Get the files, decompress them and enter the directory containing them + wget http://www.castep.org/files/Si2.tgz + tar -xvzf ./Si2.tgz + cd Si2 - #Run the CASTEP job in serial - castep.serial Si2 + # Run the CASTEP job in serial + castep.serial Si2 - #Read the output using the more command - more Si2.castep + # Read the output using the more command + less Si2.castep CASTEP has a built in help system. To get more information on using castep use: :: - castep.serial -help + castep.serial -help Alternatively you can search for help on a particular topic: :: - castep.serial -help search keyword + castep.serial -help search keyword or list all of the input parameters: :: - castep.serial -help search all + castep.serial -help search all Batch Submission - Parallel --------------------------- The parallel version of CASTEP is called ``castep.mpi``. To make the parallel environment available, use the following command: :: - module load apps/castep/16.11/gcc-5.4-openmpi-2.0.1 + module load apps/castep/16.11/intel-15.0.7-openmpi-2.0.1 As an example of a parallel submission, we will calculate the bandstructure of graphite following the tutorial at http://www.castep.org/Tutorials/BandStructureAndDOS After connecting to ShARC (see :ref:`ssh`), start an interactive session with the ``qrsh`` or ``qsh`` command. Download and decompress the example input files with the commands :: - wget http://www.castep.org/files/bandstructure.tgz - tar -xvzf ./bandstructure.tgz + wget http://www.castep.org/files/bandstructure.tgz + tar -xvzf ./bandstructure.tgz -Enter the directory containing the input files for graphite :: +Enter the directory containing the input files for graphite: :: - cd bandstructure/graphite/ + cd bandstructure/graphite/ -Create a file called ``submit.sge`` that contains the following :: +Create a file called ``submit.sge`` that contains the following: :: - #!/bin/bash - #$ -pe mpi 4 # Run the calculation on 4 CPU cores - #$ -l rmem=4G # Request 4 Gigabytes of real memory per core - #$ -l mem=4G # Request 4 Gigabytes of virtual memory per core - module load apps/castep/16.11/gcc-5.4-openmpi-2.0.1 + #!/bin/bash + #$ -pe mpi 4 # Run the calculation on 4 CPU cores + #$ -l rmem=4G # Request 4 Gigabytes of real memory per core + #$ -l mem=4G # Request 4 Gigabytes of virtual memory per core + module load apps/castep/16.11/intel-15.0.7-openmpi-2.0.1 - mpirun castep.mpi graphite + mpirun castep.mpi graphite -Submit it to the system with the command :: +Submit it to the system with the command: :: - qsub submit.sge + qsub submit.sge -After the calculation has completed, get an overview of the calculation by looking at the file ``graphite.castep`` :: +After the calculation has completed, get an overview of the calculation by looking at the file ``graphite.castep``: :: - more graphite.castep + more graphite.castep Installation Notes ------------------ @@ -110,14 +116,18 @@ Version 16.11 ^^^^^^^^^^^^^ Serial (1 CPU core) and parallel (MPI) builds were compiled. -Both builds were compiled with GCC 5.4, Intel MKL 2017.1 (for BLAS and FFT routines). +Both builds were compiled with Intel compiler 15.0.7 (including the Intel MKL 2015.7 for BLAS and FFT routines). The parallel build was compiled using OpenMPI 2.0.1. -Both builds were installed using :download:`this script `. -**Note** that this compiles both builds in ``/data/$USER`` as the build directory must be availble to all cluster nodes to allow for subsequent `Testing` of the parallel build. ~2.2 GB of free space is required. +Both builds were installed using :download:`this script `. +**Note** that this compiles both builds in ``/data/$USER`` as the build directory must be availble to all cluster nodes +to allow for subsequent `Testing` of the parallel build. +~2.2 GB of free space is required. -* :download:`The serial build modulefile ` was installed as ``/usr/local/modulefiles/apps/castep/16.11/gcc-5.4`` -* :download:`The parallel build modulefile ` was installed as ``/usr/local/modulefiles/apps/castep/16.11/gcc-5.4-openmpi-2.0.1`` +* :download:`The serial build modulefile ` was installed as + ``/usr/local/modulefiles/apps/castep/16.11/intel-15.0.7`` +* :download:`The parallel build modulefile ` was installed as + ``/usr/local/modulefiles/apps/castep/16.11/intel-15.0.7-openmpi-2.0.1`` Testing ------- @@ -125,30 +135,28 @@ Testing Version 16.11, serial build ^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The following script was submitted via ``qsub`` from inside the build directory: :: +The following script was submitted via ``qsub`` from the ``Test`` subdirectory of the build directory: :: #!/bin/bash #$ -l mem=10G #$ -l rmem=10G - module load apps/castep/16.11/gcc-5.4 + module load apps/castep/16.11/intel-15.0.7 - cd /scratch/$USER/castep/16.11/gcc-5.4/serial/Test + cd /scratch/$USER/castep/16.11/intel-15.0.7/serial/Test ../bin/testcode.py -q --total-processors=1 -e castep.serial -c simple -v -v -v -All 416 tests passed. Results can be found at ``/usr/local/packages/apps/castep/16.11/gcc-5.4/castep-serial-tests-2016-11-23.txt`` - -Version 16.1, parallel build +All 416 tests passed. Results can be found in :download:`castep_16_11_serial_sharc_build_tests.log `. +Version 16.11, parallel build ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The following script was submitted via ``qsub`` from inside the build directory: :: +The following script was submitted via ``qsub`` from the ``Test`` subdirectory of the build directory: :: #!/bin/bash #$ -pe mpi 4 #$ -l mem=10G #$ -l rmem=10G - module load apps/castep/16.11/gcc-5.4-openmpi-2.0.1 + module load apps/castep/16.11/intel-15.0.7-openmpi-2.0.1 - cd /scratch/$USER/castep/16.11/gcc-5.4/parallel/Test ../bin/testcode.py -q --total-processors=4 --processors=4 -e castep.parallel -c simple -v -v -v -All 416 tests passed. Results can be found at ``/usr/local/packages/apps/castep/16.11/gcc-5.4/castep-parallel-tests-2016-11-23.txt`` +All 416 tests passed. Results can be found at ``/usr/local/packages/apps/castep/16.11/intel-15.0.7/castep-parallel-tests-2016-11-23.txt`` diff --git a/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_mpi4_sharc_build_tests.log b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_mpi4_sharc_build_tests.log new file mode 100644 index 000000000..9158affc1 --- /dev/null +++ b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_mpi4_sharc_build_tests.log @@ -0,0 +1,17335 @@ +Wed 14 Dec 14:38:35 GMT 2016 +Using executable: /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi. +Test id: 141216. +Benchmark: 7.1. + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-dipole-static.param .param) 2> test.err.141216.inp=BN-dipole-static.param >&2 && mv $(basename BN-dipole-static.param .param).castep test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. +Passed. + Charge Charge Energy Force Force Force Force +benchmark 0.62 -0.62 -341.12600385 0.05127 0.05127 0.05127 -0.05127 +test 0.62 -0.62 -341.12600792 0.05124 0.05124 0.05124 -0.05124 + Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion +benchmark -0.05127 -0.05127 -341.24413919 0.0 0.0 1.0 1.0 +test -0.05124 -0.05124 -341.2441388 0.0 0.0 1.0 1.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d +benchmark -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 +test -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 + f f p p s s +benchmark 0.0 0.0 1.58 3.84 0.8 1.78 +test 0.0 0.0 1.58 3.84 0.8 1.78 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-dipole-sc.param .param) 2> test.err.141216.inp=BN-dipole-sc.param >&2 && mv $(basename BN-dipole-sc.param .param).castep test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. +Passed. + Charge Charge Energy Force Force Force Force +benchmark 0.56 -0.56 -340.96333384 0.0017 0.0017 0.0017 -0.0017 +test 0.56 -0.56 -340.9633343 0.00169 0.00169 0.00169 -0.00169 + Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion +benchmark -0.0017 -0.0017 -341.10374871 0.0 0.0 1.0 1.0 +test -0.00169 -0.00169 -341.10374921 0.0 0.0 1.0 1.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d +benchmark -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 +test -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 + f f p p s s +benchmark 0.0 0.0 1.59 3.78 0.85 1.78 +test 0.0 0.0 1.59 3.78 0.85 1.78 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename methane-efield.param .param) 2> test.err.141216.inp=methane-efield.param >&2 && mv $(basename methane-efield.param .param).castep test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Electrostatics. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.29 0.32 0.32 0.32 -1.25 -212.0291663 -0.43154 -0.43154 +test 0.29 0.32 0.32 0.32 -1.25 -212.02916545 -0.43152 -0.43152 + Force Force Force Force Force Force Force +benchmark -0.43154 -0.32778 -0.32778 -0.32217 -0.32778 -0.32217 -0.32778 +test -0.43152 -0.32784 -0.32784 -0.32213 -0.32784 -0.32213 -0.32784 + Force Force Force Force Force Force FreeEnergy +benchmark -0.32217 -0.32778 -0.32778 1.40928 1.40928 1.40928 -212.0291663 +test -0.32213 -0.32784 -0.32784 1.40934 1.40934 1.40934 -212.02916545 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.71 0.68 +test C H H H H H C 0.71 0.68 + Total Total Total d d d d d f f f f f p p +benchmark 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + p p p s s s s s +benchmark 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 +test 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H-Gamma.param .param) 2> test.err.141216.inp=H-Gamma.param >&2 && mv $(basename H-Gamma.param .param).castep test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/H-Gamma + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/H-Gamma. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/H-Gamma. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.00752 0.0 -13.54022624 0.0 0.0 0.0 -13.54022624 +test 1.00752 0.0 -13.54022659 0.0 0.0 0.0 -13.54022659 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-edft-24extra.param .param) 2> test.err.141216.inp=K-edft-24extra.param >&2 && mv $(basename K-edft-24extra.param .param).castep test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. +Passed. + Charge Energy Force Force Force FreeEnergy Identity_Diff Ion +benchmark 0.0 -778.68289235 0.0 0.0 0.0 -778.77716009 0.0 1.0 +test 0.0 -778.68289489 0.0 0.0 0.0 -778.77716666 0.0 1.0 + PS_Energy Pseudo Species Total d f p s +benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 +test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-edft.param .param) 2> test.err.141216.inp=K-edft.param >&2 && mv $(basename K-edft.param .param).castep test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/K-edft. +Passed. + Charge Energy Force Force Force FreeEnergy Identity_Diff Ion +benchmark 0.0 -778.6828943 0.0 0.0 0.0 -778.77716001 0.0 1.0 +test 0.0 -778.68289489 0.0 0.0 0.0 -778.77716659 0.0 1.0 + PS_Energy Pseudo Species Total d f p s +benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 +test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename KCl-stress.param .param) 2> test.err.141216.inp=KCl-stress.param >&2 && mv $(basename KCl-stress.param .param).castep test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/KCl-Gamma + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/KCl-Gamma. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/KCl-Gamma. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 +test -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 + Force Force Force Force Force Force Force +benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 +test 0.08818 0.08818 0.08818 0.08818 0.08818 0.08818 0.08818 + Force Force Force Force Force Force Force +benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 -0.08817 -0.08817 +test 0.08818 0.08818 0.08818 0.08818 0.08818 -0.08818 -0.08818 + Force Force Force Force Force Force Force +benchmark -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 +test -0.08818 -0.08818 -0.08818 -0.08818 -0.08818 -0.08818 -0.08818 + Force Force Force Identity_Diff Identity_Diff Ion Ion Ion Ion +benchmark -0.08817 -0.08817 -0.08817 0.0 0.0 1.0 2.0 3.0 4.0 +test -0.08818 -0.08818 -0.08818 0.0 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species +benchmark 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl +test 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl + Species Species Species Species Species Species Stress Stress +benchmark Cl Cl K K K K -29.5527 0.280911 +test Cl Cl K K K K -29.5531 0.280954 + Stress Stress Stress Stress Total Total Total Total Total +benchmark 0.280911 -29.5527 0.280911 -29.5527 7.97 7.97 7.97 7.97 8.03 +test 0.280954 -29.5531 0.280954 -29.5531 7.97 7.97 7.97 7.97 8.03 + Total Total Total d d d d d d d d f f f f f +benchmark 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f p p p p p p p p s s s +benchmark 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 +test 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 + s s s s s +benchmark 1.94 2.06 2.06 2.06 2.06 +test 1.94 2.06 2.06 2.06 2.06 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/MnO2-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/MnO2-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/MnO2-spe. +Passed. + AbsSpin Charge Charge Charge Energy Force Force Force +benchmark 3.18578 -0.54 -0.54 1.08 -1526.92396758 0.0 0.0 1.14889 +test 3.18578 -0.54 -0.54 1.08 -1526.92396752 -0.0 -0.0 1.14889 + Force Force Force Force Force Force FreeEnergy +benchmark 0.0 0.0 -1.14889 0.0 0.0 0.0 -1526.92397578 +test 0.0 0.0 -1.14889 0.0 0.0 0.0 -1526.92397571 + Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn +test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn + Pseudo Species Species Species Spin Spin Spin Spin +benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 +test O O O Mn 2.99999 -0.01 -0.01 3.03 + Stress Stress Stress Stress Stress Stress Total Total +benchmark -7.75704 0.0 0.0 -7.75704 0.0 -4.91574 6.54 6.54 +test -7.75705 0.0 0.0 -7.75705 -0.0 -4.91576 6.54 6.54 + Total d d d f f f p p p s s s +benchmark 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 +test 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-allbands + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-allbands. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-allbands. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.10723013 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.10723006 -0.0 0.0 -0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.66 2.66 1.34 1.34 +test 0.0 0.0 0.0 2.66 2.66 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-fine-grid + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-fine-grid. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-fine-grid. +Passed. + Charge Charge Eigenvalue Eigenvalue Energy Energy +benchmark 0.0 0.0 -0.39997928 -0.15318264 -337.63411976 -337.66115786 +test 0.0 0.0 -0.39997928 -0.15318264 -337.63415804 -337.66119614 + Energy Force Force Force Force Force Force Identity_Diff Ion +benchmark -337.69863142 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00031 1.0 +test -337.6986697 0.0 0.0 0.0 0.0 0.0 -0.0 0.00031 1.0 + Ion PS_Energy Pseudo Species Species Stress Stress Stress +benchmark 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 +test 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 + Stress Stress Stress Total Total d d dEtot/dlogE f f +benchmark -1.47265 0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 +test -1.47265 0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 + p p s s +benchmark 2.66 2.66 1.34 1.34 +test 2.66 2.66 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si2-spe. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.68 2.68 1.32 1.32 +test 0.0 0.0 0.0 2.68 2.68 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si.param .param) 2> test.err.141216.inp=Si.param >&2 && mv $(basename Si.param .param).castep test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si8-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si8-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Electronic/Si8-spe. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091369 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091369 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 +test 0.0 -0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 -0.0 -0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 +test 0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark -0.0 -0.0 -855.76091369 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 +test 0.0 0.0 -855.76091369 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 + Ion PS_Energy Pseudo Species Species Species Species Species Species +benchmark 8.0 -101.323 Si Si Si Si Si Si Si +test 8.0 -101.323 Si Si Si Si Si Si Si + Species Species Total Total Total Total Total Total Total Total d +benchmark Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 +test Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 + d d d d d d d f f f f f f f f p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 + p p p p p p s s s s s s s s +benchmark 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 +test 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename GaAs.param .param) 2> test.err.141216.inp=GaAs.param >&2 && mv $(basename GaAs.param .param).castep test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. +Passed. + Energy Force Force Force Force Force Force +benchmark -236.59532042 0.366 0.28295 0.28238 -0.366 -0.28295 -0.28238 +test -236.59532044 0.36625 0.28201 0.28195 -0.36625 -0.28201 -0.28195 + FreeEnergy Identity_Diff Identity_Diff PS_Energy PS_Energy Pseudo +benchmark -236.59532042 0.0 0.0 -167.7948 -57.541 As +test -236.59532044 0.0 0.0 -167.7948 -57.541 As + Pseudo +benchmark Ga +test Ga + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/MnO2-bs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/MnO2-bs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/MnO2-bs. +Passed. + AbsSpin Charge Charge Charge Eigenvalue Eigenvalue Eigenvalue +benchmark 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 +test 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 +test -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 +test -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 +test 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 +test 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 +test -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 +test -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.499113 9.000403 9.472537 10.305172 12.35135 12.773584 +test 6.499113 9.000402 9.472537 10.305172 12.35135 12.773584 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 +test 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 +test 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 +test -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 +test -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.810349 12.992716 15.297885 15.789108 18.76053 19.242708 +test 11.810349 12.992716 15.297885 15.789108 18.760529 19.242708 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 +test 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 +test -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 +test -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 +test 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 +test 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 +test -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182565 +test -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182566 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.649308 9.455211 9.968019 10.896529 12.914931 13.350219 +test 6.649308 9.455211 9.968019 10.896528 12.914931 13.350219 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 +test 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 +test 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 +test -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 +test -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 +test 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 21.107273 22.819104 26.180117 -1526.92396752 -0.0 -0.0 +test 21.107273 22.819104 26.180117 -1526.92396753 -0.0 0.0 + Force Force Force Force Force Force Force FreeEnergy +benchmark 1.1493 0.0 0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 +test 1.1493 0.0 0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 + Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn +test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn + Pseudo Species Species Species Spin Spin Spin Spin Total +benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 +test O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 + Total Total d d d f f f k k k k k k k k +benchmark 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 +test 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 + k k k k k k k k k k p p p s s s +benchmark 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 +test 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-k222.param .param) 2> test.err.141216.inp=Si2-k222.param >&2 && mv $(basename Si2-k222.param .param).castep test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-Elnes + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-Elnes. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-Elnes. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 +test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.960819 0.288499 3.311192 3.323993 6.243523 +test -6.96075 0.288548 3.311281 3.324083 6.243531 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.229974 8.232763 10.521079 12.475961 12.480043 +test 8.229963 8.232751 10.521134 12.475981 12.480064 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.157561 16.779087 19.75657 19.757177 22.431033 +test 14.157549 16.779071 19.756583 19.757189 22.431066 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.939262 22.944685 25.265287 29.127003 29.128053 +test 22.939287 22.94471 25.265289 29.127043 29.128093 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 30.769653 30.777738 32.832075 34.400715 35.76357 +test 30.769677 30.777762 32.832095 34.400728 35.763583 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 37.26784 37.268014 38.980992 38.981956 39.975329 +test 37.267877 37.268051 38.980993 38.981957 39.97532 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 39.977879 43.577547 -5.275524 -2.053931 0.923013 +test 39.977869 43.577587 -5.275417 -2.053927 0.923064 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.066672 6.310558 8.987651 10.143306 10.582079 +test 2.066738 6.310564 8.987703 10.143307 10.582092 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.416665 15.51372 16.733999 17.169995 18.076231 +test 14.416699 15.513755 16.734028 17.170011 18.07624 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.762659 22.806577 22.899722 24.412905 24.648048 +test 21.762656 22.806613 22.899776 24.412927 24.648043 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.202025 28.133931 28.759753 30.361636 30.885031 +test 25.202025 28.133967 28.759745 30.36164 30.885024 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 33.091578 33.93882 34.755268 34.928105 36.591255 +test 33.091587 33.938853 34.755277 34.928116 36.591267 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 37.58836 39.830112 40.87757 41.585285 -6.570609 +test 37.588368 39.830117 40.877579 41.585322 -6.570538 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.678854 3.649016 3.662869 6.706366 8.696643 +test 0.678904 3.649106 3.662958 6.706379 8.696636 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.703038 10.962587 12.924963 12.929383 14.716921 +test 8.703032 10.962642 12.924985 12.929405 14.71691 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.312005 20.265501 20.267924 22.894356 23.379162 +test 17.311991 20.265516 20.267939 22.894391 23.379188 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.384506 25.850184 29.561452 29.566701 31.159012 +test 23.384532 25.850185 29.561495 29.566744 31.159038 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.17326 33.264871 34.888463 36.163748 37.751266 +test 31.173286 33.264895 34.888476 36.163764 37.751302 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 37.752285 39.471627 39.472507 40.459291 40.46054 +test 37.752321 39.471631 39.472511 40.459284 40.460533 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 44.10919 -4.908148 -1.654036 1.328338 2.43415 +test 44.109222 -4.90804 -1.654029 1.328391 2.434217 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.799868 9.455026 10.592452 11.044048 14.888457 +test 6.799877 9.455078 10.592458 11.044064 14.888493 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.93931 17.150296 17.597507 18.596425 22.238026 +test 15.939348 17.150328 17.597524 18.596434 22.238027 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.269786 23.325339 24.889236 25.123244 25.70994 +test 23.269824 23.325394 24.889258 25.123241 25.709941 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.602032 29.24121 30.847374 31.390464 33.618807 +test 28.602069 29.241204 30.847381 31.390459 33.618817 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 34.351434 35.245637 35.398376 37.070623 38.094469 +test 34.351467 35.245648 35.398389 37.070636 38.094478 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force +benchmark 40.325518 41.373962 42.05599 -390.04652264 0.0 0.0 0.0 +test 40.325524 41.373972 42.056031 -390.04650861 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si +test 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si + Species Spin Spin Spin Total Total d d f f k k k +benchmark Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 +test Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 + k k k k k k k k k p p s +benchmark 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 +test 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 + s +benchmark 1.56 +test 1.56 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-bs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-bs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-bs. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 +test 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 +test 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 +test 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.646429 28.946862 31.022069 32.11761 33.443754 33.708878 +test 26.646429 28.946862 31.022069 32.11761 33.443754 33.708878 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.396186 -0.525595 2.81489 3.602247 7.136975 8.235863 +test -2.396186 -0.525595 2.81489 3.602247 7.136976 8.235863 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.706547 14.777898 17.206959 17.323392 18.931949 19.34113 +test 14.706546 14.777898 17.206959 17.323392 18.931949 19.34113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.382692 21.677639 22.432855 25.184676 25.529717 26.012082 +test 21.382691 21.677639 22.432855 25.184676 25.529717 26.012082 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485972 +test 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485972 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 +test 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.330243 15.483733 16.135336 18.41065 19.497032 20.708868 +test 12.330243 15.483733 16.135336 18.41065 19.497032 20.708868 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 +test 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.575426 31.403412 32.479723 32.730464 -2.759413 -0.367414 +test 29.575426 31.403412 32.479723 32.730464 -2.759413 -0.367414 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 +test 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.398356 14.433254 18.960304 21.524747 21.537745 22.642259 +test 14.398356 14.433254 18.960304 21.524747 21.537745 22.642259 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 +test 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.595095 32.168405 32.479148 -4.471801 1.668359 3.976301 +test 31.595095 32.168405 32.479148 -4.471801 1.668359 3.976301 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.551403 9.073841 10.042464 10.19598 12.661305 12.893858 +test 5.551403 9.073841 10.042464 10.19598 12.661305 12.893858 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 +test 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.730409 25.490428 28.210702 28.966784 30.064159 33.296608 +test 24.730408 25.490428 28.210702 28.966784 30.064159 33.296608 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 +test 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 +test 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.753844 20.69639 22.026914 22.646463 24.123952 24.913038 +test 18.753844 20.69639 22.026914 22.646463 24.123952 24.913038 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.536214 26.281216 27.739734 28.636634 29.772584 30.87042 +test 25.536214 26.281216 27.739734 28.636634 29.772584 30.87042 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.804845 -4.990295 3.097415 4.988719 5.076022 8.464661 +test 31.804845 -4.990295 3.097415 4.988719 5.076022 8.464661 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 +test 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 +test 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.389543 28.611922 30.063117 33.705612 34.305906 35.835875 +test 28.389543 28.611922 30.063116 33.705612 34.305906 35.835875 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 +test -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 +test 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 +test 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 +test 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 +test 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 +test 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.855155 22.908134 27.999889 27.999889 28.260381 31.293366 +test 18.855155 22.908134 27.999889 27.999889 28.26038 31.293366 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.293366 33.224951 33.224951 34.393973 -4.014893 0.312749 +test 31.293366 33.224951 33.224951 34.393973 -4.014893 0.312749 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 +test 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 +test 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 +test 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 0.0 0.0 +test 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -216.31469747 0.0 1.0 2.0 -102.1518 Si +test 0.0 0.0 -216.31469747 0.0 1.0 2.0 -102.1518 Si + Species Species Total Total d d f f k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 + k k k k k k k k k k +benchmark -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 +test -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 + k k k k k k k k k k +benchmark -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 +test -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 + k k k k k k k p p s s +benchmark -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 +test -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-optics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-optics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-optics. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 -0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-core.param .param) 2> test.err.141216.inp=Si2-core.param >&2 && mv $(basename Si2-core.param .param).castep test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 +test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 + Energy Force Force Force Force Force Force Identity_Diff Ion +benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 +test -390.04650896 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00126 1.0 + Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d +benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 +test 1.0 -205.1678 Si Si Si:c 1.0 0.55 0.45 4.1 4.9 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 +test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-dos.param .param) 2> test.err.141216.inp=Si2-dos.param >&2 && mv $(basename Si2-dos.param .param).castep test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468782 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469746 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-all.param .param) 2> test.err.141216.inp=Si2-all.param >&2 && mv $(basename Si2-all.param .param).castep test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 +test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 + Energy Force Force Force Force Force Force Identity_Diff Ion +benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 +test -390.04650896 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00126 1.0 + Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d +benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 +test 1.0 -205.1678 Si Si Si:c 1.0 0.55 0.45 4.1 4.9 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 +test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468784 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -216.31468783 -0.0 0.0 -0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-spin-geom.param .param) 2> test.err.141216.inp=N2-LDA-spin-geom.param >&2 && mv $(basename N2-LDA-spin-geom.param .param).castep test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.0 0.0 0.0 0.0 0.0 -521.2553606 0.0 +test 0.0 0.0 0.0 -0.0 -0.0 -521.2553606 0.0 + Energy Energy Energy Energy Force +benchmark -520.595309 0.0 -520.43455946 0.0 7.83579 +test -520.59534262 0.0 -520.43460319 0.0 7.83551 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -7.83579 0.0 0.0 1.11312 0.0 +test -0.0 -0.0 -7.83551 0.0 0.0 1.11307 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -1.11312 0.0 0.0 0.04844 0.0 0.0 +test -0.0 -1.11307 0.0 0.0 0.04872 -0.0 -0.0 + Force Force Force Force Force Force Force +benchmark -0.04844 0.0 0.0 0.04844 0.0 0.0 -0.04844 +test -0.04872 0.0 0.0 0.04872 -0.0 -0.0 -0.04872 + Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 1.0 2.0 -253.2142 N N +test 0.0 0.0 0.0 1.0 2.0 -253.2142 N N + Species Spin Spin Spin Spin Spin TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark N 0.0 0.0 -0.0 0.0 0.0 4.48924976119 3.33991859164 +test N 0.0 0.0 -0.0 -0.0 -0.0 4.48924953936 3.33995749354 + TDDFT_Eigenvalues Total Total d d f f p p s s +benchmark 3.16882985835 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 +test 3.16887536058 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-geom.param .param) 2> test.err.141216.inp=N2-LDA-geom.param >&2 && mv $(basename N2-LDA-geom.param .param).castep test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 0.0 -527.59007561 0.0 -527.11283976 0.0 +test 0.0 -0.0 -527.59007561 0.0 -527.11281865 0.0 + Energy Energy Force Force Force Force +benchmark -527.10205734 0.0 3.58529 0.0 0.0 -3.58529 +test -527.10204733 0.0 3.58543 -0.0 -0.0 -3.58543 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.07041 0.0 0.0 -0.07041 0.0 +test 0.0 0.0 0.07034 -0.0 -0.0 -0.07034 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.00426 0.0 0.0 -0.00426 0.0 0.0 +test 0.0 0.00409 -0.0 -0.0 -0.00409 0.0 0.0 + Force Force Force Force Force Force Identity_Diff +benchmark 0.00426 0.0 0.0 -0.00426 0.0 0.0 0.0 +test 0.00409 -0.0 -0.0 -0.00409 0.0 0.0 0.0 + Ion Ion PS_Energy Pseudo Species Species TDDFT_Eigenvalues +benchmark 1.0 2.0 -256.4404 N N N 5.75350631766 +test 1.0 2.0 -256.4404 N N N 5.75350509165 + TDDFT_Eigenvalues TDDFT_Eigenvalues Total Total d d f f p +benchmark 5.18615798803 5.17533140714 5.0 5.0 0.0 0.0 0.0 0.0 3.12 +test 5.18613413149 5.17532375772 5.0 5.0 0.0 0.0 0.0 0.0 3.12 + p s s +benchmark 3.12 1.88 1.88 +test 3.12 1.88 1.88 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE-gammaoff.param .param) 2> test.err.141216.inp=N2-PBE-gammaoff.param >&2 && mv $(basename N2-PBE-gammaoff.param .param).castep test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark 0.0 0.0 -530.23961934 0.0 3.59258 0.0 0.0 +test 0.0 0.0 -530.23961934 0.0 3.59244 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.59258 0.0 0.0 0.0 1.0 2.0 -258.0326 N +test -3.59244 0.0 0.0 0.0 1.0 2.0 -258.0326 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.6998905556 5.0 5.0 0.0 0.0 0.0 0.0 3.13 +test N N 5.69989083287 5.0 5.0 0.0 0.0 0.0 0.0 3.13 + p s s +benchmark 3.13 1.87 1.87 +test 3.13 1.87 1.87 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-dav.param .param) 2> test.err.141216.inp=N2-LDA-dav.param >&2 && mv $(basename N2-LDA-dav.param .param).castep test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark -0.0 0.0 -527.59007561 0.0 3.58529 0.0 0.0 +test 0.0 0.0 -527.59007561 0.0 3.58543 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.58529 0.0 0.0 0.0 1.0 2.0 -256.4404 N +test -3.58543 0.0 0.0 0.0 1.0 2.0 -256.4404 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.75350631766 5.0 5.0 0.0 0.0 0.0 0.0 3.14 +test N N 5.75350509165 5.0 5.0 0.0 0.0 0.0 0.0 3.14 + p s s +benchmark 3.14 1.86 1.86 +test 3.14 1.86 1.86 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE-spin.param .param) 2> test.err.141216.inp=N2-PBE-spin.param >&2 && mv $(basename N2-PBE-spin.param .param).castep test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + AbsSpin Charge Charge Energy Energy Force Force +benchmark 1e-06 -0.0 0.0 -530.23961933 0.0 3.60363 0.0 +test 1e-06 0.0 0.0 -530.23961933 0.0 3.60252 -0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -3.60363 0.0 0.0 0.0 1.0 2.0 -258.0326 +test -0.0 -3.60252 0.0 0.0 0.0 1.0 2.0 -258.0326 + Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total +benchmark N N N -0.0 0.0 0.0 3.76149632415 5.0 5.0 +test N N N 0.0 0.0 0.0 3.76149627159 5.0 5.0 + d d f f p p s s +benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 +test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE0-spin.param .param) 2> test.err.141216.inp=N2-PBE0-spin.param >&2 && mv $(basename N2-PBE0-spin.param .param).castep test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + AbsSpin Charge Charge Energy Energy Force Force +benchmark 5e-06 -0.0 -0.0 -518.1378579 0.0 0.45076 0.0 +test 5e-06 0.0 0.0 -518.1378579 0.0 0.45076 -0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 +test -0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 + Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total +benchmark N N N -0.0 0.0 0.0 4.19570409562 5.0 5.0 +test N N N -0.0 -0.0 -0.0 4.19564568236 5.0 5.0 + d d f f p p s s +benchmark 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 +test 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE.param .param) 2> test.err.141216.inp=N2-PBE.param >&2 && mv $(basename N2-PBE.param .param).castep test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark 0.0 0.0 -530.23961933 0.0 3.59275 0.0 0.0 +test -0.0 -0.0 -530.23961933 0.0 3.59286 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.59275 0.0 0.0 0.0 1.0 2.0 -258.0326 N +test -3.59286 0.0 0.0 0.0 1.0 2.0 -258.0326 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.69988975317 5.0 5.0 0.0 0.0 0.0 0.0 3.14 +test N N 5.69989069797 5.0 5.0 0.0 0.0 0.0 0.0 3.14 + p s s +benchmark 3.14 1.86 1.86 +test 3.14 1.86 1.86 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-cg.param .param) 2> test.err.141216.inp=N2-LDA-cg.param >&2 && mv $(basename N2-LDA-cg.param .param).castep test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark -0.0 0.0 -527.59007561 0.0 3.58543 0.0 0.0 +test 0.0 0.0 -527.59007561 0.0 3.58553 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.58543 0.0 0.0 0.0 1.0 2.0 -256.4404 N +test -3.58553 0.0 0.0 0.0 1.0 2.0 -256.4404 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.75350315969 5.0 5.0 0.0 0.0 0.0 0.0 3.14 +test N N 5.7535028571 5.0 5.0 0.0 0.0 0.0 0.0 3.14 + p s s +benchmark 3.14 1.86 1.86 +test 3.14 1.86 1.86 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-PBE0.param .param) 2> test.err.141216.inp=N2-PBE0.param >&2 && mv $(basename N2-PBE0.param .param).castep test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark 0.0 0.0 -518.1378579 0.0 0.45076 0.0 0.0 +test 0.0 0.0 -518.1378579 0.0 0.45076 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 N +test -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 6.12079145761 5.0 5.0 0.0 0.0 0.0 0.0 3.11 +test N N 6.12077826053 5.0 5.0 0.0 0.0 0.0 0.0 3.11 + p s s +benchmark 3.11 1.89 1.89 +test 3.11 1.89 1.89 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA-spin.param .param) 2> test.err.141216.inp=N2-LDA-spin.param >&2 && mv $(basename N2-LDA-spin.param .param).castep test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + AbsSpin Charge Charge Energy Energy Force Force +benchmark 0.0 -0.0 0.0 -527.59007697 0.0 3.67083 0.0 +test 3e-06 0.0 0.0 -527.59007697 0.0 3.67074 -0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -3.67083 0.0 0.0 0.0 1.0 2.0 -256.4404 +test -0.0 -3.67074 0.0 0.0 0.0 1.0 2.0 -256.4404 + Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total +benchmark N N N -0.0 -0.0 -0.0 4.24878749177 5.0 5.0 +test N N N -0.0 0.0 0.0 4.24878291795 5.0 5.0 + d d f f p p s s +benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 +test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N2-LDA.param .param) 2> test.err.141216.inp=N2-LDA.param >&2 && mv $(basename N2-LDA.param .param).castep test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Excitations/TDDFT-spectral. +Passed. + Charge Charge Energy Force Force Force Force +benchmark -0.0 0.0 -527.59007561 -8.27769 0.0 0.0 8.27769 +test 0.0 0.0 -527.59007561 -8.27769 0.0 0.0 8.27769 + Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 1.0 2.0 -256.4404 N N +test -0.0 -0.0 0.0 1.0 2.0 -256.4404 N N + Species TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark N 5.75350276603 6.40209472026 6.40294924043 +test N 5.75350295823 6.4020950958 6.40294913231 + TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark 6.80728740962 6.80728813651 8.41652644931 +test 6.80728745071 6.80728786171 8.41652596081 + TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark 8.41652764141 8.91971727587 11.5317815972 +test 8.41652691102 8.91971604373 11.5317807526 + TDDFT_Eigenvalues Total Total d d f f p p s s +benchmark 11.7423153577 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 +test 11.7423144342 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BC2N-geom.param .param) 2> test.err.141216.inp=BC2N-geom.param >&2 && mv $(basename BC2N-geom.param .param).castep test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/BC2N-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/BC2N-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/BC2N-geom. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 +test 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 + Energy Energy Energy Energy Force +benchmark -1317.70586732 -1317.70711555 -1317.70717524 -1317.70721572 -0.0 +test -1317.70586927 -1317.70711437 -1317.70717485 -1317.70721552 -0.0 + Force Force Force Force Force Force Force +benchmark 0.09078 0.0 0.0 -0.09078 0.0 0.06366 0.0 +test 0.09136 0.0 0.0 -0.09136 0.0 0.06397 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.06366 0.0 0.0 0.0 -0.35418 0.0 +test 0.0 -0.06397 0.0 0.0 0.0 -0.35453 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.35418 0.0 0.13374 0.0 0.0 -0.13374 +test 0.0 0.35453 0.0 0.13388 0.0 0.0 -0.13388 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.03344 0.0 0.0 -0.03344 +test 0.0 0.0 0.0 0.03306 0.0 0.0 -0.03306 + Force Force Force Force Force Force Force +benchmark 0.0 0.04141 0.0 0.0 -0.04141 0.0 0.0 +test 0.0 0.04096 0.0 0.0 -0.04096 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.21221 0.0 0.0 0.21221 0.0 0.09985 +test 0.0 -0.21195 0.0 0.0 0.21195 0.0 0.09993 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.09985 0.0 0.0 0.0 -0.05129 +test 0.0 0.0 -0.09993 0.0 0.0 0.0 -0.05111 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.05129 0.0 0.01011 0.0 0.0 +test 0.0 0.0 0.05111 0.0 0.01006 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.01011 0.0 0.0 0.0 0.0015 0.0 0.0 +test -0.01006 0.0 0.0 0.0 0.00032 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.0015 0.0 0.04176 0.0 0.0 -0.04176 0.0 +test -0.00032 0.0 0.04225 0.0 0.0 -0.04225 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.0305 0.0 0.0 0.0305 0.0 +test 0.0 0.0 -0.03076 0.0 0.0 0.03076 0.0 + Force Force Force Force Force Force Force +benchmark 0.00578 0.0 0.0 -0.00578 0.0 0.0 0.0 +test 0.00573 0.0 0.0 -0.00573 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.00056 0.0 -0.0 0.00056 0.0 0.02564 0.0 +test -0.00054 0.0 0.0 0.00054 0.0 0.02565 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.02564 0.0 0.0 0.0 -0.00219 0.0 +test 0.0 -0.02565 0.0 0.0 0.0 -0.00313 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.00219 0.0 -0.00243 0.0 0.0 0.00243 +test 0.0 0.00313 0.0 -0.00258 0.0 0.0 0.00258 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.00067 0.0 0.0 0.00067 +test 0.0 0.0 0.0 0.00109 0.0 0.0 -0.00109 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00258 0.0 0.0 0.00258 0.0 0.0 +test 0.0 -0.00311 0.0 0.0 0.00311 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00219 0.0 0.0 0.00219 0.0 -0.00243 +test 0.0 -0.00313 0.0 0.0 0.00313 0.0 -0.00258 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00243 0.0 0.0 0.0 -0.00067 +test 0.0 0.0 0.00258 0.0 0.0 0.0 0.00109 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00067 0.0 -0.00258 0.0 0.0 +test 0.0 0.0 -0.00109 0.0 -0.00311 0.0 0.0 + Force Force Force FreeEnergy FreeEnergy +benchmark 0.00258 0.0 0.0 -1317.7038525 -1317.70586732 +test 0.00311 0.0 0.0 -1317.7038525 -1317.70586927 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff +benchmark -1317.70711555 -1317.70717524 -1317.70721572 0.0 +test -1317.70711437 -1317.70717485 -1317.70721552 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 +test 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 + PS_Energy PS_Energy Pseudo Pseudo Pseudo Species Species Species +benchmark -145.2891 -260.5166 B C N B B C +test -145.2891 -260.5166 B C N B B C + Species Species Species Species Species Total Total Total Total Total +benchmark C C C N N 2.54 2.54 4.3 4.3 3.8 +test C C C N N 2.54 2.54 4.3 4.3 3.8 + Total Total Total d d d d d d d d f f f f f +benchmark 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f p p p p p p p p s s s +benchmark 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 +test 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 + s s s s s +benchmark 1.08 1.07 1.07 1.45 1.45 +test 1.08 1.07 1.07 1.45 1.45 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename polyacetylene-constr.param .param) 2> test.err.141216.inp=polyacetylene-constr.param >&2 && mv $(basename polyacetylene-constr.param .param).castep test.out.141216.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=polyacetylene-constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. +Passed. + Charge Charge Charge Charge Energy Energy Energy +benchmark 0.28 0.28 -0.28 -0.28 -341.43021158 -341.50118159 -341.55308283 +test 0.28 0.28 -0.28 -0.28 -341.43021158 -341.50118159 -341.55308283 + Energy Energy Energy Energy Energy 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/data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639676 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639676 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark -0.0 0.0 -864.55639676 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 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.param).castep test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Constraints. +Passed. + Energy Energy Energy Energy Energy +benchmark -864.1663104 -864.26229141 -864.45053809 -864.49660395 -864.49852152 +test -864.1663104 -864.26229062 -864.45053756 -864.49660359 -864.49852119 + Energy Energy Energy Energy Energy +benchmark -864.49866473 -864.49862175 -864.49857152 -864.49854273 -864.49847161 +test -864.49866452 -864.49862167 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-0.685521 15.6291 4e-06 2e-06 15.6291 + Stress Stress Stress Stress Stress Stress Stress +benchmark -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 +test -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 -8e-06 + Stress Total Total d d dEtot/dlogE f f p p s s +benchmark -0.685521 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.63 2.63 1.37 1.37 +test -0.685521 4.0 4.0 0.0 0.0 -0.749585 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H2_Geom.param .param) 2> test.err.141216.inp=H2_Geom.param >&2 && mv $(basename H2_Geom.param .param).castep test.out.141216.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/H2-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/H2-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H2_Geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/H2-geom. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark -0.0 0.0 -30.17529816 -27.50676944 -30.36109425 -28.46608381 +test -0.0 0.0 -30.17548889 -27.5068893 -30.36130595 -28.46546238 + Energy Energy Energy Energy Energy +benchmark -30.51502606 -30.3991055 -30.6678457 -30.68941607 -30.70141055 +test -30.51522993 -30.39930939 -30.66806703 -30.68963855 -30.7016335 + Energy Energy Force Force Force Force Force +benchmark -30.7017345 -30.70174713 -0.0 -0.0 3.59983 0.0 0.0 +test -30.70195744 -30.70197006 0.0 0.0 3.60004 -0.0 -0.0 + Force Force Force Force Force Force Force +benchmark -3.59983 -1e-05 -1e-05 -31.4199 1e-05 1e-05 31.4199 +test -3.60004 0.0 1e-05 -31.4201 -0.0 -1e-05 31.4201 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 3.20355 -0.0 -0.0 -3.20355 0.0001 +test -0.0 -0.0 3.20375 0.0 0.0 -3.20375 -3e-05 + Force Force Force Force Force Force Force +benchmark 4e-05 -23.6762 -0.0001 -4e-05 23.6762 -0.0 -0.0 +test -5e-05 -23.6827 3e-05 5e-05 23.6827 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 2.63382 0.0 0.0 -2.63382 1e-05 0.0 -5.87107 +test 2.63405 -0.0 -0.0 -2.63405 -0.0 -0.0 -5.87137 + Force Force Force Force Force Force Force +benchmark -1e-05 -0.0 5.87107 -0.0 -0.0 1.32043 0.0 +test 0.0 0.0 5.87137 0.0 0.0 1.32051 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -1.32043 0.0 0.0 -0.94845 -0.0 -0.0 +test -0.0 -1.32051 -0.0 -0.0 -0.9485 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.94845 0.0 0.0 0.14815 -0.0 -0.0 -0.14815 +test 0.9485 -0.0 -0.0 0.14815 0.0 0.0 -0.14815 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.02707 -0.0 -0.0 0.02707 0.0 +test -0.0 -0.0 -0.02707 0.0 0.0 0.02707 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00025 -0.0 -0.0 0.00025 0.0 0.0 +test -0.0 -0.00025 0.0 0.0 0.00025 -0.0 -0.0 + Force Force Force Force FreeEnergy FreeEnergy +benchmark -0.00025 -0.0 -0.0 0.00025 -30.17529816 -27.50676944 +test -0.00025 0.0 0.0 0.00025 -30.17548889 -27.5068893 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -30.36109425 -28.46608381 -30.51502606 -30.3991055 -30.6678457 +test -30.36130595 -28.46546238 -30.51522993 -30.39930939 -30.66806703 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion +benchmark -30.68941607 -30.70141055 -30.7017345 -30.70174713 0.0 1.0 +test -30.68963855 -30.7016335 -30.70195744 -30.70197006 0.0 1.0 + Ion PS_Energy Pseudo Species Species Total Total d d f f p +benchmark 2.0 -12.0487 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 +test 2.0 -12.0488 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 + p s s +benchmark 0.0 1.0 1.0 +test 0.0 1.0 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename HeNe_G06_PBE-geom.param .param) 2> test.err.141216.inp=HeNe_G06_PBE-geom.param >&2 && mv $(basename HeNe_G06_PBE-geom.param .param).castep test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/HeNe_SEDC + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/HeNe_SEDC. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/HeNe_SEDC. +Passed. + Charge Charge Energy Energy Energy +benchmark -0.0 -0.0 -1034.28977342 -1034.29156503 -1034.28611238 +test 0.0 0.0 -1034.28977342 -1034.29156547 -1034.28611187 + Energy Energy Energy Force Force +benchmark -1034.29141409 -1034.29207275 -1034.29187795 0.0 0.0 +test -1034.29141374 -1034.29207337 -1034.2918788 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.01712 0.0 0.0 -0.01712 0.0 0.0 0.05409 +test 0.01712 0.0 0.0 -0.01712 -0.0 -0.0 0.05409 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.05409 0.0 0.0 -0.03335 0.0 +test 0.0 0.0 -0.05409 0.0 0.0 -0.03335 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.03335 0.0 0.0 -0.00702 0.0 0.0 +test 0.0 0.03335 0.0 0.0 -0.00703 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00702 0.0 0.0 0.00391 0.0 0.0 -0.00391 +test 0.00703 0.0 0.0 0.0039 -0.0 -0.0 -0.0039 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00461 0.0 0.0 -0.00461 0.0 +test 0.0 -0.0 0.00464 0.0 0.0 -0.00464 0.0 + Force Force Force Force Force FreeEnergy +benchmark 0.0 0.00461 0.0 0.0 -0.00461 -1034.28977342 +test -0.0 0.00464 0.0 0.0 -0.00464 -1034.28977342 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -1034.29156503 -1034.28611238 -1034.29141409 -1034.29207275 +test -1034.29156547 -1034.28611187 -1034.29141374 -1034.29207337 + FreeEnergy Hirshfeld Hirshfeld Identity_Diff Identity_Diff Ion Ion +benchmark -1034.29187795 -0.0 0.0 0.0 0.0 1.0 1.0 +test -1034.2918788 -0.0 0.0 0.0 0.0 1.0 1.0 + Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species Species +benchmark 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He +test 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He + Species Total Total d d f f p p s s +benchmark Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 +test Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename MgCl2-geom.param .param) 2> test.err.141216.inp=MgCl2-geom.param >&2 && mv $(basename MgCl2-geom.param .param).castep test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MgCl2-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MgCl2-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MgCl2-geom. +Passed. + Charge Charge Charge Energy Energy Energy +benchmark 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 +test 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 + Energy Energy Energy Energy Energy +benchmark -976.25237268 -976.32531135 -976.35165954 -976.32833999 -976.32908338 +test -976.25237266 -976.32531135 -976.35165954 -976.32833999 -976.32908339 + Energy Energy Energy Force Force Force +benchmark -976.32930722 -976.32978167 -976.32944533 0.0 0.0 -0.0 +test -976.32930722 -976.32978168 -976.32944534 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.75571 -0.0 -0.0 0.75571 0.0 +test 0.0 0.0 -0.75571 -0.0 0.0 0.75571 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 0.0 0.0 0.83004 0.0 0.0 +test 0.0 0.0 -0.0 0.0 0.83004 -0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.83004 0.0 0.0 -0.0 0.0 0.0 -0.15417 +test -0.83004 0.0 0.0 0.0 0.0 -0.0 -0.15417 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.15417 0.0 0.0 0.0 0.0 +test -0.0 0.0 0.15417 0.0 0.0 0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.04238 0.0 -0.0 -0.04238 0.0 0.0 +test 0.0 0.04238 0.0 -0.0 -0.04238 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 +test 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.01812 -0.0 +test 0.0 0.0 0.0 0.0 0.0 0.01812 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.01812 0.0 0.0 0.0 -0.0 0.0 +test 0.0 -0.01812 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00655 -0.0 0.0 -0.00655 0.0 0.0 -0.0 +test 0.00655 0.0 -0.0 -0.00655 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00041 0.0 0.0 -0.00041 0.0 +test 0.0 -0.0 0.00041 -0.0 0.0 -0.00041 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 -0.00097 -0.0 0.0 +test 0.0 0.0 -0.0 0.0 -0.00097 0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.00097 0.0 0.0 0.0 0.0 0.0 -0.00097 +test 0.00097 0.0 0.0 0.0 -0.0 0.0 -0.00097 + Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark -0.0 0.0 0.00097 0.0 0.0 1.0 1.0 2.0 +test 0.0 -0.0 0.00097 0.0 0.0 1.0 1.0 2.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Species Stress +benchmark -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274762 +test -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274763 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 +test 0.0 0.0 0.274763 0.0 2.49578 0.274763 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 +test 0.0 0.274763 0.0 2.49578 0.274763 0.0 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 0.274762 +test 0.274763 0.0 2.49578 0.274763 0.0 0.0 0.274763 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 +test 0.0 2.49578 0.274763 0.0 0.0 0.274763 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 +test 2.49578 0.274763 0.0 0.0 0.274763 0.0 2.49578 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 +test 0.274763 0.0 0.0 0.274763 0.0 2.49578 0.274763 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 +test 0.0 0.0 0.274763 0.0 2.49578 0.274763 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 +test 0.0 0.274763 0.0 2.49578 0.274763 0.0 0.0 + Stress Stress Stress Total Total Total d d d dEtot/dlogE +benchmark 0.274762 -0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 +test 0.274763 0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 + f f f p p p s s s +benchmark 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 +test 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename MoS2_mono_1x1-small.param .param) 2> test.err.141216.inp=MoS2_mono_1x1-small.param >&2 && mv $(basename MoS2_mono_1x1-small.param .param).castep test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MoS2 + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MoS2. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/MoS2. +Passed. + Charge Charge Charge Energy Energy Energy +benchmark -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93445592 +test -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93445592 + Energy Energy Force Force Force Force +benchmark -2494.8481384 -2494.88699845 0.0 -0.0 0.29446 0.0 +test -2494.8481384 -2494.88699845 0.0 -0.0 0.29446 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 -0.52493 0.0 0.0 0.23047 0.0 -0.0 +test -0.0 -0.52493 0.0 0.0 0.23047 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.29259 0.0 0.0 -0.52268 -0.0 -0.0 0.23009 +test 0.29259 0.0 0.0 -0.52268 -0.0 -0.0 0.23009 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 -0.16773 0.0 0.0 0.03913 -0.0 +test 0.0 0.0 -0.16773 0.0 0.0 0.03913 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.1286 -0.0 0.0 -0.34336 -0.0 0.0 +test 0.0 0.1286 0.0 -0.0 -0.34336 0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.32701 0.0 0.0 0.01635 0.0 0.0 -0.18464 +test 0.32701 -0.0 0.0 0.01635 0.0 -0.0 -0.18464 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 0.18215 -0.0 0.0 0.00249 0.0 +test 0.0 -0.0 0.18215 -0.0 0.0 0.00249 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 -0.18464 -0.0 0.0 0.18215 -0.0 0.0 +test 0.0 -0.18464 -0.0 -0.0 0.18215 -0.0 -0.0 + Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00249 -2495.02697934 -2495.02779986 -2494.93445592 -2494.8481384 +test 0.00249 -2495.02697934 -2495.02779986 -2494.93445592 -2494.8481384 + FreeEnergy Hirshfeld Hirshfeld Hirshfeld Identity_Diff +benchmark -2494.88699845 -0.1 -0.1 0.2 0.0 +test -2494.88699845 -0.1 -0.1 0.2 0.0 + Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo +test 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo + Pseudo Species Species Species Species Species Species Stress Stress +benchmark S S S Mo S S Mo 5.31009 -0.0 +test S S S Mo S S Mo 5.31009 -0.0 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 +test 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 0.0 5.31009 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 +test -0.0 7.4527 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 +test 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 +test 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 0.0 5.31009 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 +test -0.0 7.4527 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 +test 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 +test 0.0 5.31009 -0.0 7.4527 5.31009 -0.0 0.0 5.31009 + Stress Stress Stress Stress Stress Stress Stress Stress Total +benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 6.0 +test -0.0 7.4527 5.31009 -0.0 0.0 5.31009 -0.0 7.4527 6.0 + Total Total d d d f f f p p p s s s +benchmark 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.46 +test 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.47 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-tpsd.param .param) 2> test.err.141216.inp=si2-tpsd.param >&2 && mv $(basename si2-tpsd.param .param).castep test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98617226 -217.00311832 -217.00426795 +test 0.0 -0.0 -216.98562183 -216.98617225 -217.00314243 -217.00426896 + Energy Energy Force Force Force Force +benchmark -217.00433376 -217.00433402 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00433376 -217.00433402 -0.0839 -0.46107 -0.46107 0.0839 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.08162 -0.4547 -0.4547 0.08162 0.4547 +test 0.46107 0.46107 -0.08162 -0.4547 -0.4547 0.08162 0.4547 + Force Force Force Force Force Force Force +benchmark 0.4547 0.00565 0.14209 0.14209 -0.00565 -0.14209 -0.14209 +test 0.4547 0.00558 0.14067 0.14067 -0.00558 -0.14067 -0.14067 + Force Force Force Force Force Force Force +benchmark 0.01587 -0.03057 -0.03057 -0.01587 0.03057 0.03057 8e-05 +test 0.01571 -0.03035 -0.03035 -0.01571 0.03035 0.03035 6e-05 + Force Force Force Force Force Force Force +benchmark -0.00214 -0.00214 -8e-05 0.00214 0.00214 -0.00018 4e-05 +test -0.00212 -0.00212 -6e-05 0.00212 0.00212 -0.00018 4e-05 + Force Force Force Force Force Force Force +benchmark 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 +test 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00018 -4e-05 -4e-05 -216.98562467 -216.98617501 -217.00311902 +test 0.00018 -4e-05 -4e-05 -216.98562467 -216.986175 -217.00314312 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.00426856 -217.00433437 -217.00433464 0.0 1.0 2.0 +test -217.00426958 -217.00433438 -217.00433464 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-fire.param .param) 2> test.err.141216.inp=si2-fire.param >&2 && mv $(basename si2-fire.param .param).castep test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692951 +test 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692952 + Energy Energy Energy Energy Energy +benchmark -216.9879067 -216.98911406 -216.99051796 -216.99224313 -216.99429114 +test -216.98790672 -216.98911412 -216.99051804 -216.99224324 -216.99429128 + Energy Energy Energy Energy Energy +benchmark -216.99662102 -216.99911551 -217.00153361 -217.0034643 -217.00432539 +test -216.99662118 -216.9991157 -217.00153378 -217.00346441 -217.0043254 + Energy Energy Energy Energy Energy +benchmark -217.00355299 -217.00356319 -217.0035932 -217.00364143 -217.00370534 +test -217.00355304 -217.00356324 -217.00359325 -217.00364148 -217.00370538 + Energy Energy Energy Energy Energy +benchmark -217.00378153 -217.00386597 -217.0039632 -217.00406833 -217.00417257 +test -217.00378156 -217.00386601 -217.00396322 -217.00406833 -217.00417257 + Energy Energy Energy Force Force Force +benchmark -217.00426257 -217.00432074 -217.00432775 -0.08392 -0.46106 -0.46106 +test -217.00426256 -217.00432073 -217.00432776 -0.0839 -0.46107 -0.46107 + Force Force Force Force Force Force Force +benchmark 0.08392 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 +test 0.0839 0.46107 0.46107 -0.08329 -0.45936 -0.45936 0.08329 + Force Force Force Force Force Force Force +benchmark 0.45936 0.45936 -0.08146 -0.45425 -0.45425 0.08146 0.45425 +test 0.45936 0.45936 -0.08146 -0.45425 -0.45425 0.08146 0.45425 + Force Force Force Force Force Force Force +benchmark 0.45425 -0.07852 -0.4459 -0.4459 0.07852 0.4459 0.4459 +test 0.45425 -0.07853 -0.44592 -0.44592 0.07853 0.44592 0.44592 + Force Force Force Force Force Force Force +benchmark -0.07466 -0.4345 -0.4345 0.07466 0.4345 0.4345 -0.07008 +test -0.07466 -0.43452 -0.43452 0.07466 0.43452 0.43452 -0.07008 + Force Force Force Force Force Force Force +benchmark -0.42026 -0.42026 0.07008 0.42026 0.42026 -0.06501 -0.40326 +test -0.42027 -0.42027 0.07008 0.42027 0.42027 -0.06501 -0.40327 + Force Force Force Force Force Force Force +benchmark -0.40326 0.06501 0.40326 0.40326 -0.0591 -0.38133 -0.38133 +test -0.40327 0.06501 0.40327 0.40327 -0.05909 -0.38133 -0.38132 + Force Force Force Force Force Force Force +benchmark 0.0591 0.38133 0.38133 -0.05246 -0.35302 -0.35302 0.05246 +test 0.05909 0.38133 0.38132 -0.05246 -0.35302 -0.35302 0.05246 + Force Force Force Force Force Force Force +benchmark 0.35302 0.35302 -0.04517 -0.31595 -0.31595 0.04517 0.31595 +test 0.35302 0.35302 -0.04518 -0.31599 -0.31599 0.04518 0.31599 + Force Force Force Force Force Force Force +benchmark 0.31595 -0.03725 -0.26662 -0.26662 0.03725 0.26662 0.26662 +test 0.31599 -0.03725 -0.2666 -0.2666 0.03725 0.2666 0.2666 + Force Force Force Force Force Force Force +benchmark -0.02878 -0.20063 -0.20062 0.02878 0.20063 0.20062 -0.02042 +test -0.02878 -0.20061 -0.20061 0.02878 0.20061 0.20061 -0.02043 + Force Force Force Force Force Force Force +benchmark -0.11421 -0.11422 0.02042 0.11421 0.11422 -0.01294 -0.0061 +test -0.11417 -0.11418 0.02043 0.11417 0.11418 -0.01293 -0.00608 + Force Force Force Force Force Force Force +benchmark -0.0061 0.01294 0.0061 0.0061 0.00455 0.11384 0.11383 +test -0.00608 0.01293 0.00608 0.00608 0.00457 0.11382 0.11383 + Force Force Force Force Force Force Force +benchmark -0.00455 -0.11384 -0.11383 0.00463 0.11294 0.11293 -0.00463 +test -0.00457 -0.11382 -0.11383 0.00464 0.11293 0.11293 -0.00464 + Force Force Force Force Force Force Force +benchmark -0.11294 -0.11293 0.00479 0.11067 0.11066 -0.00479 -0.11067 +test -0.11293 -0.11293 0.0048 0.11066 0.11066 -0.0048 -0.11066 + Force Force Force Force Force Force Force +benchmark -0.11066 0.00504 0.10685 0.10685 -0.00504 -0.10685 -0.10685 +test -0.11066 0.00506 0.10685 0.10685 -0.00506 -0.10685 -0.10685 + Force Force Force Force Force Force Force +benchmark 0.00538 0.10155 0.10156 -0.00538 -0.10155 -0.10156 0.00579 +test 0.00538 0.10156 0.10156 -0.00538 -0.10156 -0.10156 0.00582 + Force Force Force Force Force Force Force +benchmark 0.09494 0.09495 -0.00579 -0.09494 -0.09495 0.00625 0.08735 +test 0.09497 0.09496 -0.00582 -0.09497 -0.09496 0.00626 0.08725 + Force Force Force Force Force Force Force +benchmark 0.08735 -0.00625 -0.08735 -0.08735 0.00677 0.07774 0.07774 +test 0.08723 -0.00626 -0.08725 -0.08723 0.00678 0.07778 0.07778 + Force Force Force Force Force Force Force +benchmark -0.00677 -0.07774 -0.07774 0.00731 0.06557 0.06557 -0.00731 +test -0.00678 -0.07778 -0.07778 0.00732 0.06557 0.06558 -0.00732 + Force Force Force Force Force Force Force +benchmark -0.06557 -0.06557 0.0078 0.05074 0.05074 -0.0078 -0.05074 +test -0.06557 -0.06558 0.00781 0.05074 0.05074 -0.00781 -0.05074 + Force Force Force Force Force Force Force +benchmark -0.05074 0.00809 0.03319 0.03319 -0.00809 -0.03319 -0.03319 +test -0.05074 0.00809 0.03319 0.0332 -0.00809 -0.03319 -0.0332 + Force Force Force Force Force Force Force +benchmark 0.00792 0.01305 0.01305 -0.00792 -0.01305 -0.01305 0.00651 +test 0.00792 0.01304 0.01304 -0.00792 -0.01304 -0.01304 0.00651 + Force Force Force Force Force Force Force +benchmark -0.00921 -0.00921 -0.00651 0.00921 0.00921 0.00651 -0.00921 +test -0.00921 -0.00921 -0.00651 0.00921 0.00921 0.00651 -0.00921 + Force Force Force Force FreeEnergy FreeEnergy +benchmark -0.00921 -0.00651 0.00921 0.00921 -216.98562467 -216.98577289 +test -0.00921 -0.00651 0.00921 0.00921 -216.98562467 -216.98577289 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.98621306 -216.98693213 -216.98790915 -216.98911633 -216.99052001 +test -216.98621306 -216.98693214 -216.98790918 -216.98911638 -216.99052009 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.99224494 -216.99429269 -216.9966223 -216.99911654 -217.00153442 +test -216.99224505 -216.99429282 -216.99662245 -216.99911672 -217.00153459 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00346497 -217.00432602 -217.00355366 -217.00356386 -217.00359386 +test -217.00346508 -217.00432603 -217.00355371 -217.00356391 -217.00359391 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00364209 -217.003706 -217.00378218 -217.00386662 -217.00396384 +test -217.00364214 -217.00370603 -217.00378221 -217.00386665 -217.00396385 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00406896 -217.00417319 -217.00426318 -217.00432135 -217.00432837 +test -217.00406896 -217.00417319 -217.00426318 -217.00432135 -217.00432837 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-cellopt-aniso.param .param) 2> test.err.141216.inp=Si2-cellopt-aniso.param >&2 && mv $(basename Si2-cellopt-aniso.param .param).castep test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.67056726 +test 0.0 0.0 -216.41912422 -216.44582837 -216.46770772 -216.67056717 + Energy Energy Energy Energy Energy +benchmark -216.98100104 -216.99642207 -217.00127133 -217.00395097 -217.0048827 +test -216.98100106 -216.99642207 -217.00127134 -217.00395097 -217.0048827 + Energy Energy Energy Force Force Force +benchmark -217.00542443 -217.00532385 -217.00531702 -0.0 -0.0 -1.08523 +test -217.00542443 -217.00532385 -217.00531702 -0.0 -0.0 -1.08523 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 1.08523 0.0 0.0 -0.95086 -0.0 +test 0.0 0.0 1.08523 -0.0 0.0 -0.95086 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.95086 -0.0 0.0 -0.09048 0.0 -0.0 +test 0.0 0.95086 -0.0 0.0 -0.09048 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.09048 -0.0 0.0 -0.24103 0.0 -0.0 0.24103 +test 0.09048 0.0 0.0 -0.24103 -0.0 0.0 0.24103 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 -0.13533 -0.0 0.0 0.13533 0.0 +test 0.0 0.0 -0.13533 -0.0 0.0 0.13533 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0624 0.0 -0.0 0.0624 -0.0 0.0 +test 0.0 -0.0624 -0.0 0.0 0.0624 -0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.02033 0.0 -0.0 0.02033 0.0 -0.0 -0.01224 +test -0.02033 0.0 0.0 0.02033 -0.0 0.0 -0.01224 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 0.01224 -0.0 0.0 -0.00858 0.0 +test 0.0 0.0 0.01224 0.0 0.0 -0.00858 -0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.00858 0.0 0.0 -0.00854 -0.0 0.0 +test 0.0 0.00858 -0.0 0.0 -0.00854 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00854 0.0 0.0 -0.00854 -0.0 0.0 0.00854 +test 0.00854 -0.0 0.0 -0.00854 0.0 0.0 0.00854 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.42016623 -216.44693449 -216.46881617 -216.67071815 -216.98100373 +test -216.42016623 -216.44693449 -216.46881617 -216.67071805 -216.98100375 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.99642362 -217.00127295 -217.00395246 -217.00488411 -217.00542576 +test -216.99642362 -217.00127296 -217.00395246 -217.00488411 -217.00542576 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si +test -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si + Species Species Stress Stress Stress Stress Stress +benchmark Si Si 15.6297 0.0 0.0 15.6297 -0.0 +test Si Si 15.6296 0.0 -0.0 15.6296 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 +test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 +test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 +test 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 +test -0.0 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 15.6297 +test 15.6296 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 -0.684347 15.6297 0.0 0.0 15.6297 -0.0 +test 0.0 -0.684352 15.6296 0.0 -0.0 15.6296 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 +test -0.684352 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 +test 15.6296 0.0 -0.0 15.6296 0.0 -0.684352 15.6296 + Stress Stress Stress Stress Stress Total Total d d +benchmark 0.0 0.0 15.6297 -0.0 -0.684347 4.0 4.0 0.0 0.0 +test 0.0 -0.0 15.6296 0.0 -0.684352 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 +test -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-bfgs.param .param) 2> test.err.141216.inp=si2-bfgs.param >&2 && mv $(basename si2-bfgs.param .param).castep test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 +test 0.0 -0.0 -216.98562183 -216.9885188 -217.00356091 -217.00428989 + Energy Energy Force Force Force Force +benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00433396 -217.00433401 -0.0839 -0.46107 -0.46107 0.0839 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 +test 0.46107 0.46107 -0.07231 -0.42752 -0.42752 0.07231 0.42752 + Force Force Force Force Force Force Force +benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 +test 0.42752 0.00575 0.11315 0.11315 -0.00575 -0.11315 -0.11315 + Force Force Force Force Force Force Force +benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 +test -0.00272 -0.02607 -0.02607 0.00272 0.02607 0.02607 -0.00087 + Force Force Force Force Force Force Force +benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 +test -0.00082 -0.00082 0.00087 0.00082 0.00082 -0.00069 0.00014 + Force Force Force Force Force Force Force +benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 +test 0.00014 0.00069 -0.00014 -0.00014 -0.00069 0.00014 0.00014 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 +test 0.00069 -0.00014 -0.00014 -216.98562467 -216.98852116 -217.00356158 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 +test -217.00429051 -217.00433458 -217.00433463 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-deloc.param .param) 2> test.err.141216.inp=si2-deloc.param >&2 && mv $(basename si2-deloc.param .param).castep test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.99172724 -217.00331244 -217.00429068 +test 0.0 -0.0 -216.98562183 -216.99172735 -217.00331354 -217.00429071 + Energy Energy Force Force Force Force +benchmark -217.00432995 -217.00433177 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00432995 -217.00433177 -0.0839 -0.46107 -0.46107 0.0839 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.06266 -0.38833 -0.38833 0.06266 0.38833 +test 0.46107 0.46107 -0.06266 -0.38833 -0.38833 0.06266 0.38833 + Force Force Force Force Force Force Force +benchmark 0.38833 -0.01378 0.13111 0.13111 0.01378 -0.13111 -0.13111 +test 0.38833 -0.01378 0.13104 0.13104 0.01378 -0.13104 -0.13104 + Force Force Force Force Force Force Force +benchmark -0.01445 -0.02301 -0.02301 0.01445 0.02301 0.02301 -0.01093 +test -0.01445 -0.023 -0.023 0.01445 0.023 0.023 -0.01093 + Force Force Force Force Force Force Force +benchmark -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 +test -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 + Force Force Force Force Force Force Force +benchmark 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 +test 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172911 -217.00331316 +test 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172921 -217.00331426 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.0042913 -217.00433058 -217.0043324 0.0 1.0 2.0 +test -217.00429133 -217.00433058 -217.0043324 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-lbfgs.param .param) 2> test.err.141216.inp=si2-lbfgs.param >&2 && mv $(basename si2-lbfgs.param .param).castep test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 +test 0.0 -0.0 -216.98562183 -216.9885188 -217.00356091 -217.00428989 + Energy Energy Force Force Force Force +benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00433396 -217.00433401 -0.0839 -0.46107 -0.46107 0.0839 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 +test 0.46107 0.46107 -0.07231 -0.42752 -0.42752 0.07231 0.42752 + Force Force Force Force Force Force Force +benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 +test 0.42752 0.00575 0.11315 0.11315 -0.00575 -0.11315 -0.11315 + Force Force Force Force Force Force Force +benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 +test -0.00272 -0.02607 -0.02607 0.00272 0.02607 0.02607 -0.00087 + Force Force Force Force Force Force Force +benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 +test -0.00082 -0.00082 0.00087 0.00082 0.00082 -0.00069 0.00014 + Force Force Force Force Force Force Force +benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 +test 0.00014 0.00069 -0.00014 -0.00014 -0.00069 0.00014 0.00014 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 +test 0.00069 -0.00014 -0.00014 -216.98562467 -216.98852116 -217.00356158 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 +test -217.00429051 -217.00433458 -217.00433463 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename si2-dmd.param .param) 2> test.err.141216.inp=si2-dmd.param >&2 && mv $(basename si2-dmd.param .param).castep test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632045 +test 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632044 + Energy Energy Energy Energy Energy +benchmark -216.9869399 -216.98773589 -216.98867043 -216.98970829 -216.99081747 +test -216.98693986 -216.98773579 -216.98867025 -216.989708 -216.99081706 + Energy Energy Energy Energy Energy +benchmark -216.99196937 -216.99313868 -216.99430314 -216.99544337 -216.99654267 +test -216.99196883 -216.99313799 -216.99430229 -216.99544237 -216.99654153 + Energy Energy Energy Energy Energy +benchmark -216.99758696 -216.99856477 -216.9994672 -217.00028796 -217.00102328 +test -216.9975857 -216.9985634 -216.99946575 -217.00028646 -217.00102175 + Energy Energy Energy Energy Energy +benchmark -217.00167179 -217.00223435 -217.00271377 -217.00311453 -217.00344243 +test -217.00167027 -217.00223286 -217.00271235 -217.0031132 -217.0034412 + Energy Energy Energy Energy Energy +benchmark -217.00370421 -217.00390727 -217.00405929 -217.00416796 -217.00424074 +test -217.00370311 -217.00390631 -217.00405848 -217.0041673 -217.00424022 + Energy Energy Force Force Force Force +benchmark -217.00428463 -217.00430605 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00428425 -217.0043058 -0.0839 -0.46107 -0.46107 0.0839 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 0.45936 +test 0.46107 0.46107 -0.08329 -0.45936 -0.45936 0.08329 0.45936 + Force Force Force Force Force Force Force +benchmark 0.45936 -0.08267 -0.45764 -0.45764 0.08267 0.45764 0.45764 +test 0.45936 -0.08267 -0.45764 -0.45764 0.08267 0.45764 0.45764 + Force Force Force Force Force Force Force +benchmark -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 +test -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 + Force Force Force Force Force Force Force +benchmark -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43656 +test -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43656 + Force Force Force Force Force Force Force +benchmark -0.43656 0.07562 0.43656 0.43656 -0.07226 -0.42558 -0.42558 +test -0.43656 0.07562 0.43656 0.43656 -0.07227 -0.42559 -0.42559 + Force Force Force Force Force Force Force +benchmark 0.07226 0.42558 0.42558 -0.06873 -0.41317 -0.41317 0.06873 +test 0.07227 0.42559 0.42559 -0.06873 -0.41318 -0.41318 0.06873 + Force Force Force Force Force Force Force +benchmark 0.41317 0.41317 -0.06517 -0.39958 -0.39958 0.06517 0.39958 +test 0.41318 0.41318 -0.06518 -0.39959 -0.39958 0.06518 0.39959 + Force Force Force Force Force Force Force +benchmark 0.39958 -0.06169 -0.38494 -0.38493 0.06169 0.38494 0.38493 +test 0.39958 -0.0617 -0.38494 -0.38494 0.0617 0.38494 0.38494 + Force Force Force Force Force Force Force +benchmark -0.05836 -0.36934 -0.36934 0.05836 0.36934 0.36934 -0.05523 +test -0.05838 -0.36934 -0.36934 0.05838 0.36934 0.36934 -0.05525 + Force Force Force Force Force Force Force +benchmark -0.35282 -0.35281 0.05523 0.35282 0.35281 -0.0523 -0.33541 +test -0.35284 -0.35284 0.05525 0.35284 0.35284 -0.05232 -0.33542 + Force Force Force Force Force Force Force +benchmark -0.3354 0.0523 0.33541 0.3354 -0.04958 -0.31715 -0.31714 +test -0.33542 0.05232 0.33542 0.33542 -0.04961 -0.31717 -0.31717 + Force Force Force Force Force Force Force +benchmark 0.04958 0.31715 0.31714 -0.04706 -0.29809 -0.29808 0.04706 +test 0.04961 0.31717 0.31717 -0.0471 -0.29811 -0.29811 0.0471 + Force Force Force Force Force Force Force +benchmark 0.29809 0.29808 -0.04474 -0.27833 -0.27831 0.04474 0.27833 +test 0.29811 0.29811 -0.04478 -0.27835 -0.27835 0.04478 0.27835 + Force Force Force Force Force Force Force +benchmark 0.27831 -0.04261 -0.25798 -0.25796 0.04261 0.25798 0.25796 +test 0.27835 -0.04265 -0.25799 -0.25799 0.04265 0.25799 0.25799 + Force Force Force Force Force Force Force +benchmark -0.04067 -0.2372 -0.23718 0.04067 0.2372 0.23718 -0.0389 +test -0.04072 -0.23722 -0.23723 0.04072 0.23722 0.23723 -0.03896 + Force Force Force Force Force Force Force +benchmark -0.21615 -0.21613 0.0389 0.21615 0.21613 -0.03732 -0.19505 +test -0.21619 -0.21619 0.03896 0.21619 0.21619 -0.03738 -0.19509 + Force Force Force Force Force Force Force +benchmark -0.19502 0.03732 0.19505 0.19502 -0.03591 -0.17409 -0.17406 +test -0.19509 0.03738 0.19509 0.19509 -0.03597 -0.17413 -0.17413 + Force Force Force Force Force Force Force +benchmark 0.03591 0.17409 0.17406 -0.03465 -0.15345 -0.15342 0.03465 +test 0.03597 0.17413 0.17413 -0.03472 -0.15349 -0.1535 0.03472 + Force Force Force Force Force Force Force +benchmark 0.15345 0.15342 -0.03353 -0.13332 -0.13329 0.03353 0.13332 +test 0.15349 0.1535 -0.0336 -0.13335 -0.13336 0.0336 0.13335 + Force Force Force Force Force Force Force +benchmark 0.13329 -0.03252 -0.11386 -0.11382 0.03252 0.11386 0.11382 +test 0.13336 -0.0326 -0.1139 -0.1139 0.0326 0.1139 0.1139 + Force Force Force Force Force Force Force +benchmark -0.03162 -0.09522 -0.09518 0.03162 0.09522 0.09518 -0.03078 +test -0.0317 -0.09528 -0.09528 0.0317 0.09528 0.09528 -0.03086 + Force Force Force Force Force Force Force +benchmark -0.07755 -0.07751 0.03078 0.07755 0.07751 -0.02998 -0.06092 +test -0.0776 -0.0776 0.03086 0.0776 0.0776 -0.03006 -0.06098 + Force Force Force Force Force Force Force +benchmark -0.06088 0.02998 0.06092 0.06088 -0.0292 -0.04544 -0.0454 +test -0.06098 0.03006 0.06098 0.06098 -0.02929 -0.0455 -0.0455 + Force Force Force Force Force Force Force +benchmark 0.0292 0.04544 0.0454 -0.02843 -0.03115 -0.03111 0.02843 +test 0.02929 0.0455 0.0455 -0.02851 -0.03121 -0.03122 0.02851 + Force Force Force Force Force Force Force +benchmark 0.03115 0.03111 -0.02763 -0.0181 -0.01806 0.02763 0.0181 +test 0.03121 0.03122 -0.02772 -0.01816 -0.01816 0.02772 0.01816 + Force Force Force Force Force Force Force +benchmark 0.01806 -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 +test 0.01816 -0.0269 -0.00637 -0.00637 0.0269 0.00637 0.00637 + Force Force Force Force Force Force FreeEnergy +benchmark -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 -216.98562467 +test -0.0269 -0.00637 -0.00637 0.0269 0.00637 0.00637 -216.98562467 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.98577289 -216.98591998 -216.98632317 -216.98694252 -216.98773837 +test -216.98577289 -216.98591998 -216.98632316 -216.98694247 -216.98773827 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.98867276 -216.98971045 -216.99081947 -216.99197121 -216.99314035 +test -216.98867258 -216.98971017 -216.99081906 -216.99197066 -216.99313966 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.99430466 -216.99544475 -216.99654393 -216.99758811 -216.99856582 +test -216.99430382 -216.99544376 -216.99654279 -216.99758685 -216.99856446 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.99946817 -217.00028886 -217.00102411 -217.00167258 -217.00223509 +test -216.99946672 -217.00028735 -217.00102259 -217.00167105 -217.00223361 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00271448 -217.00311522 -217.00344309 -217.00370486 -217.00390792 +test -217.00271306 -217.00311389 -217.00344187 -217.00370377 -217.00390696 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00405993 -217.0041686 -217.00424138 -217.00428527 -217.00430669 +test -217.00405912 -217.00416794 -217.00424086 -217.00428489 -217.00430644 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2-qst.param .param) 2> test.err.141216.inp=h2-qst.param >&2 && mv $(basename h2-qst.param .param).castep test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 +test 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 + Energy Energy Energy Energy Energy +benchmark -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 +test -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 + Energy Energy Energy Energy Energy +benchmark -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 +test -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 + Energy Energy Energy Energy Energy +benchmark -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 +test -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 + Force Force Force Force Force Force 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-30.76329838 -29.52328577 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -12.4146 H H H 1.0 1.0 0.0 +test 0.0 1.0 2.0 -12.4146 H H H 1.0 1.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 1.0 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2-lst.param .param) 2> test.err.141216.inp=h2-lst.param >&2 && mv $(basename h2-lst.param .param).castep test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TS-Search. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark -0.0 0.0 -32.02904358 -32.02904359 -32.02904344 -30.75856653 +test -0.0 0.0 -32.02904358 -32.02904359 -32.02904344 -30.75856653 + Energy Energy Energy Energy Energy +benchmark -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 +test -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 + Energy Energy Energy Energy Energy +benchmark -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 +test -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 + Energy Energy Energy Energy Energy +benchmark -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 +test -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 + Energy Energy Energy Energy Energy +benchmark -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 +test -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 + Energy Energy Energy Energy Force Force +benchmark -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 +test -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 + Force Force Force Force FreeEnergy FreeEnergy +benchmark -0.00023 0.0 0.0 0.00023 -32.02904358 -32.02904359 +test -0.00023 0.0 0.0 0.00023 -32.02904358 -32.02904359 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 +test -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 +test -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -29.51037763 -29.64543784 -29.52886868 -29.52887343 -29.51300347 +test -29.51037763 -29.64543784 -29.52886868 -29.52887343 -29.51300347 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -29.51300292 -29.51075875 -29.51075851 -29.51043321 -29.5104332 +test -29.51300292 -29.51075875 -29.51075851 -29.51043321 -29.5104332 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -29.51038586 -29.5103859 -29.51037781 -29.51160707 -29.51160709 +test -29.51038586 -29.5103859 -29.51037781 -29.51160707 -29.51160709 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -29.51037753 0.0 1.0 2.0 -12.4146 H H H +test -29.51037753 0.0 1.0 2.0 -12.4146 H H H + Total Total d d f f p p s s +benchmark 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 +test 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom.param .param) 2> test.err.141216.inp=TiO2-geom.param >&2 && mv $(basename TiO2-geom.param .param).castep test.out.141216.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TiO2-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TiO2-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Geometry/TiO2-geom. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 + Energy Energy Energy Energy +benchmark -2293.30447395 -2293.72447028 -2293.68734001 -2293.6540776 +test -2293.30447395 -2293.72447028 -2293.68741827 -2293.65386928 + Energy Energy Force Force Force Force +benchmark -2293.67344175 -2293.66786478 -0.30169 -0.30169 -0.0 0.30169 +test -2293.67348311 -2293.66784904 -0.30173 -0.30173 0.0 0.30173 + Force Force Force Force Force Force Force +benchmark 0.30169 -0.0 -0.30169 0.30169 0.0 0.30169 -0.30169 +test 0.30173 -0.0 -0.30173 0.30173 -0.0 0.30173 -0.30173 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.29755 0.29755 0.0 -0.29755 -0.29755 -0.0 0.29755 +test 0.29761 0.29761 0.0 -0.29761 -0.29761 -0.0 0.29761 + Force Force Force Force Force Force Force +benchmark -0.29755 0.0 -0.29755 0.29755 0.0 0.0 -0.0 +test -0.29761 0.0 -0.29761 0.29761 -0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.02023 0.02023 0.0 +test 0.0 0.0 0.0 0.0 0.02032 0.02032 -0.0 + Force Force Force Force Force Force Force +benchmark -0.02023 -0.02023 -0.0 0.02023 -0.02023 0.0 -0.02023 +test -0.02032 -0.02032 0.0 0.02032 -0.02032 -0.0 -0.02032 + Force Force Force Force Force Force Force +benchmark 0.02023 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.02032 0.0 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00184 -0.00184 0.0 0.00184 0.00184 0.0 +test 0.0 -0.00188 -0.00188 0.0 0.00188 0.00188 -0.0 + Force Force Force Force Force Force Force +benchmark -0.00184 0.00184 0.0 0.00184 -0.00184 0.0 0.0 +test -0.00188 0.00188 -0.0 0.00188 -0.00188 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 -0.00064 -0.00064 +test 0.0 0.0 0.0 0.0 0.0 -0.00063 -0.00063 + Force Force Force Force Force Force Force +benchmark -0.0 0.00064 0.00064 0.0 -0.00064 0.00064 0.0 +test 0.0 0.00063 0.00063 -0.0 -0.00063 0.00063 0.0 + Force Force Force Force Force Force Force +benchmark 0.00064 -0.00064 0.0 -0.0 0.0 0.0 0.0 +test 0.00063 -0.00063 -0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 -0.00064 -0.00064 -0.0 0.00064 0.00064 +test 0.0 0.0 -0.00063 -0.00063 0.0 0.00063 0.00063 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00064 0.00064 0.0 0.00064 -0.00064 0.0 +test -0.0 -0.00063 0.00063 0.0 0.00063 -0.00063 -0.0 + Force Force Force Force Force Force Identity_Diff +benchmark -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O +test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O + Pseudo Species Species Species Species Species Species Stress +benchmark Ti O O O O Ti Ti -10.0801 +test Ti O O O O Ti Ti -10.0775 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 +test 0.0 0.0 -10.0775 0.0 -12.783 -10.0775 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -10.0801 0.0 -12.7849 -10.0801 0.0 0.0 +test 0.0 -10.0775 0.0 -12.783 -10.0775 0.0 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -10.0801 0.0 -12.7849 -10.0801 0.0 0.0 -10.0801 +test -10.0775 0.0 -12.783 -10.0775 0.0 0.0 -10.0775 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -12.7849 -10.0801 0.0 0.0 -10.0801 0.0 +test 0.0 -12.783 -10.0775 0.0 0.0 -10.0775 0.0 + Stress Stress Stress Stress Stress Stress Stress Total +benchmark -12.7849 -10.0801 0.0 0.0 -10.0801 0.0 -12.7849 6.61 +test -12.783 -10.0775 0.0 0.0 -10.0775 0.0 -12.783 6.61 + Total Total Total Total Total d d d d d d +benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 +test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 + dEtot/dlogE f f f f f f p p p p p p s +benchmark -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 +test -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 + s s s s s +benchmark 1.86 1.86 1.86 0.17 0.17 +test 1.86 1.86 1.86 0.17 0.17 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE-extrap0.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrap0.param >&2 && mv $(basename Si8-md-NVE-extrap0.param .param).castep test.out.141216.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrap0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 +test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.4600958 -855.46460901 -855.47440886 -855.48853301 -855.50541126 +test -855.46009581 -855.46460902 -855.47440887 -855.48853301 -855.50541125 + Energy Energy Energy Energy Energy +benchmark -855.5231209 -855.53973017 -855.55379015 -855.56437671 -855.57092621 +test -855.52312089 -855.53973015 -855.55379013 -855.56437669 -855.5709262 + Force Force Force Force Force Force Force +benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 +test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 + Force Force Force Force Force Force Force +benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 +test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 + Force Force Force Force Force Force Force +benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 +test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 + Force Force Force Force Force Force Force +benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 +test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 + Force Force Force Force Force Force Force +benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 +test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 + Force Force Force Force Force Force Force +benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 +test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 + Force Force Force Force Force Force Force +benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23642 +test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23642 + Force Force Force Force Force Force Force +benchmark -0.17601 0.50857 0.58761 0.37635 -1.06619 0.23501 0.51166 +test -0.17601 0.50857 0.58761 0.37635 -1.06619 0.23501 0.51166 + Force Force Force Force Force Force Force +benchmark -1.05429 -0.14649 -0.37465 -0.14758 -0.99706 -0.13222 0.68734 +test -1.05429 -0.14649 -0.37465 -0.14758 -0.99706 -0.13222 0.68734 + Force Force Force Force Force Force Force +benchmark 0.45548 0.03813 0.39085 0.07121 -0.67375 0.42942 0.03066 +test 0.45548 0.03813 0.39085 0.07121 -0.67375 0.42942 0.03066 + Force Force Force Force Force Force Force +benchmark 0.4305 0.25189 -0.22599 -0.09179 0.58855 0.65986 0.3763 +test 0.4305 0.25189 -0.22599 -0.09179 0.58855 0.65986 0.3763 + Force Force Force Force Force Force Force +benchmark -1.05695 0.1686 0.57841 -0.94594 -0.07804 -0.43826 -0.07795 +test -1.05695 0.1686 0.57841 -0.94594 -0.07804 -0.43826 -0.07795 + Force Force Force Force Force Force Force +benchmark -1.02685 -0.13525 0.7201 0.38615 0.02785 0.31096 0.03577 +test -1.02685 -0.13525 0.7201 0.38615 0.02785 0.31096 0.03577 + Force Force Force Force Force Force Force +benchmark -0.68412 0.34964 0.0805 0.36687 0.11159 -0.21122 -0.00698 +test -0.68412 0.34964 0.0805 0.36687 0.11159 -0.21122 -0.00698 + Force Force Force Force Force Force Force +benchmark 0.65532 0.70775 0.3548 -1.01188 0.08419 0.63193 -0.80418 +test 0.65532 0.70775 0.3548 -1.01188 0.08419 0.63193 -0.80418 + Force Force Force Force Force Force Force +benchmark -0.00682 -0.4989 0.00365 -1.02282 -0.1239 0.72757 0.31618 +test -0.00682 -0.4989 0.00365 -1.02282 -0.1239 0.72757 0.31618 + Force Force Force Force Force Force Force +benchmark 0.01871 0.22026 0.00208 -0.67015 0.25689 0.13066 0.29448 +test 0.01871 0.22026 0.00208 -0.67015 0.25689 0.13066 0.29448 + Force Force Force Force Force Force Force +benchmark -0.04761 -0.19097 0.07707 0.70689 0.73116 0.31207 -0.93169 +test -0.04761 -0.19097 0.07707 0.70689 0.73116 0.31207 -0.93169 + Force Force Force Force Force Force Force +benchmark -0.01599 0.67223 -0.63193 0.066 -0.55661 0.09561 -0.98445 +test -0.01599 0.67223 -0.63193 0.066 -0.55661 0.09561 -0.98445 + Force Force Force Force Force Force Force +benchmark -0.09877 0.70867 0.24566 0.01107 0.12148 -0.03307 -0.63285 +test -0.09877 0.70867 0.24566 0.01107 0.12148 -0.03307 -0.63285 + Force Force Force Force Force Force Force +benchmark 0.15349 0.18165 0.2158 -0.22252 -0.16478 0.15811 0.74003 +test 0.15349 0.18165 0.2158 -0.22252 -0.16478 0.15811 0.74003 + Force Force Force Force Force Force Force +benchmark 0.73072 0.2498 -0.8196 -0.12743 0.69844 -0.43566 0.13781 +test 0.73072 0.24981 -0.8196 -0.12743 0.69844 -0.43566 0.13781 + Force Force Force Force Force Force Force +benchmark -0.6097 0.19417 -0.91246 -0.06207 0.66468 0.17525 0.00555 +test -0.6097 0.19417 -0.91246 -0.06207 0.66468 0.17525 0.00555 + Force Force Force Force Force Force Force +benchmark 0.01831 -0.07188 -0.57395 0.0434 0.23275 0.13381 -0.40534 +test 0.01831 -0.07188 -0.57395 0.0434 0.23275 0.13381 -0.40534 + Force Force Force Force Force Force Force +benchmark -0.13204 0.23499 0.75196 0.70801 0.1717 -0.68089 -0.24385 +test -0.13204 0.23499 0.75196 0.70801 0.1717 -0.68089 -0.24386 + Force Force Force Force Force Force Force +benchmark 0.70915 -0.22274 0.2063 -0.65547 0.29548 -0.80956 -0.01731 +test 0.70915 -0.22274 0.2063 -0.65547 0.29548 -0.80956 -0.01731 + Force Force Force Force Force Force Force +benchmark 0.59735 0.10432 0.00206 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FreeEnergy FreeEnergy +benchmark -0.99306 -855.46457838 -855.46354152 -855.46789801 -855.4774228 +test -0.9931 -855.46457838 -855.46354153 -855.46789802 -855.47742283 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -855.49119605 -855.50770839 -855.525104 -855.54150717 -855.55551506 +test -855.49119598 -855.50770828 -855.52510381 -855.54150676 -855.55551388 + FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -855.56618878 -855.57295104 -854.776739 -854.778319 -854.781417 +test -855.56618625 -855.57294645 -854.776739 -854.778319 -854.781417 + HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -854.785945 -854.79176 -854.798655 -854.806373 -854.814596 +test -854.785945 -854.791759 -854.798654 -854.806369 -854.814587 + HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion +benchmark -854.823133 -854.831755 -854.839969 0.0 1.0 2.0 3.0 4.0 +test -854.823118 -854.831739 -854.839953 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy +benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 +test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 + KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy +benchmark 0.691478 0.699436 0.709053 0.718731 0.726911 +test 0.691478 0.699437 0.709054 0.718735 0.72692 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 0.732382 0.734433 0.732982 -101.0726 -855.464578 +test 0.732396 0.734447 0.732993 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463542 -855.467898 -855.477423 -855.491196 +test -855.463542 -855.467898 -855.477423 -855.491196 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.507708 -855.525104 -855.541507 -855.555515 +test -855.507708 -855.525104 -855.541507 -855.555514 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.566189 -855.572951 Si Si Si Si Si 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-854.823118 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.831755 -854.839969 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.831739 -854.839953 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.63 2.64 2.62 2.65 2.65 1.36 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.37 1.35 1.36 +test 1.35 1.36 1.36 1.37 1.35 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-Berensen.param .param) 2> test.err.141216.inp=Si8-md-Berensen.param >&2 && mv $(basename Si8-md-Berensen.param .param).castep test.out.141216.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-Berensen.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 0.0 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 +test -0.0 0.0 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.4600958 -855.46428199 -855.47321374 -855.48553066 -855.49909455 +test -855.46009581 -855.464282 -855.47321378 -855.48553074 -855.49909472 + Energy Energy Energy Energy Energy +benchmark -855.51139897 -855.52040415 -855.52432518 -855.52230548 -855.51472371 +test -855.5113992 -855.5204044 -855.52432547 -855.52230579 -855.51472404 + Force Force Force Force Force Force Force +benchmark 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-0.45558 -0.0656 +test -1.06739 0.15742 0.60011 -0.93188 -0.06352 -0.45559 -0.0656 + Force Force Force Force Force Force Force +benchmark -1.04496 -0.13994 0.73617 0.37362 0.02582 0.29866 0.02584 +test -1.04497 -0.13994 0.73617 0.37362 0.02582 0.29865 0.02585 + Force Force Force Force Force Force Force +benchmark -0.69492 0.33765 0.09334 0.35589 0.08288 -0.20999 0.02661 +test -0.69492 0.33765 0.09335 0.35588 0.08287 -0.20999 0.02662 + Force Force Force Force Force Force Force +benchmark 0.69347 0.75061 0.36478 -1.02708 0.05823 0.67319 -0.77099 +test 0.69349 0.7506 0.36477 -1.02709 0.05822 0.6732 -0.771 + Force Force Force Force Force Force Force +benchmark 0.02206 -0.53357 0.03045 -1.05318 -0.13023 0.75429 0.29353 +test 0.02207 -0.53357 0.03047 -1.05318 -0.13022 0.75429 0.29353 + Force Force Force Force Force Force Force +benchmark 0.015 0.19599 -0.01781 -0.68816 0.23266 0.15655 0.27239 +test 0.015 0.19598 -0.01781 -0.68818 0.23264 0.15655 0.27239 + Force Force Force Force Force Force 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0.70897 0.12989 -0.00153 + Force Force Force Force Force Force Force +benchmark -0.03075 -0.12624 -0.59229 -0.01728 0.29711 0.0809 -0.56377 +test -0.03075 -0.12623 -0.59229 -0.01729 0.2971 0.08089 -0.56377 + Force Force Force Force Force Force Force +benchmark -0.12428 0.32905 0.83712 0.80656 0.16752 -0.68207 -0.35932 +test -0.12427 0.32905 0.83711 0.80656 0.16752 -0.68205 -0.35931 + Force Force Force Force Force Force Force +benchmark 0.82716 -0.08944 0.29452 -0.77722 0.38871 -0.84559 -0.01012 +test 0.82716 -0.08945 0.29454 -0.77722 0.38871 -0.84559 -0.01012 + Force Force Force Force Force Force Force +benchmark 0.64209 0.04438 -0.00841 -0.15115 -0.18685 -0.50849 -0.15649 +test 0.64209 0.04437 -0.00842 -0.15115 -0.18686 -0.50848 -0.15649 + Force Force Force Force Force Force Force +benchmark 0.37058 -0.01949 -0.78876 -0.07831 0.42426 0.83862 0.77693 +test 0.37057 -0.0195 -0.78877 -0.07831 0.42426 0.83862 0.77692 + Force Force Force Force Force Force Force +benchmark 0.06974 -0.514 -0.50211 0.84468 0.17524 0.38117 -0.84498 +test 0.06974 -0.51399 -0.50211 0.84465 0.17526 0.38118 -0.84498 + Force Force Force Force Force Force Force +benchmark 0.51465 -0.71012 0.04856 0.54985 -0.04942 -0.01521 -0.27088 +test 0.51465 -0.71011 0.04856 0.54985 -0.04941 -0.0152 -0.27089 + Force Force Force Force Force Force Force +benchmark -0.26121 -0.40908 -0.29416 0.44306 -0.11798 -0.99931 -0.02254 +test -0.26121 -0.40908 -0.29418 0.44305 -0.11795 -0.99932 -0.02253 + Force Force Force Force Force Force Force +benchmark 0.51506 0.80678 0.72264 -0.03893 -0.32621 -0.63176 0.83361 +test 0.51503 0.80679 0.72264 -0.03892 -0.3262 -0.63175 0.83362 + Force Force Force Force Force Force Force +benchmark 0.43764 0.46157 -0.89296 0.63311 -0.54862 0.10593 0.43225 +test 0.43764 0.46157 -0.89295 0.63312 -0.54863 0.10593 0.43225 + Force Force Force Force Force Force Force +benchmark -0.15425 -0.01566 -0.38936 -0.33918 -0.29593 -0.41995 0.51213 +test -0.15426 -0.01568 -0.38936 -0.33918 -0.29591 -0.41997 0.51212 + Force Force Force Force Force Force Force +benchmark -0.21113 -1.17427 0.04638 0.59909 0.73649 0.64692 -0.15512 +test -0.21113 -1.17427 0.04639 0.59911 0.73649 0.64693 -0.15512 + Force Force Force Force Force Force Force +benchmark -0.13593 -0.73524 0.79573 0.69005 0.52582 -0.90253 0.7394 +test -0.13593 -0.73523 0.79573 0.69003 0.52582 -0.90253 0.73939 + Force Force Force Force Force Force Force +benchmark -0.36964 0.15426 0.3038 -0.26463 -0.02206 -0.50221 -0.4131 +test -0.36967 0.15426 0.3038 -0.26461 -0.02205 -0.50218 -0.4131 + Force Force Force Force Force Force Force +benchmark -0.17653 -0.5318 0.56349 -0.29285 -1.29981 0.04638 0.59909 +test -0.17652 -0.5318 0.56347 -0.29288 -1.2998 0.04639 0.59911 + Force Force Force Force Force Force Force +benchmark 0.73649 0.64692 -0.15512 -0.13593 -0.73524 0.79573 0.69005 +test 0.73649 0.64693 -0.15512 -0.13593 -0.73523 0.79573 0.69003 + Force Force Force Force Force Force Force +benchmark 0.52582 -0.90253 0.7394 -0.36964 0.15426 0.3038 -0.26463 +test 0.52582 -0.90253 0.73939 -0.36967 0.15426 0.3038 -0.26461 + Force Force Force Force Force Force Force +benchmark -0.02206 -0.50221 -0.4131 -0.17653 -0.5318 0.56349 -0.29285 +test -0.02205 -0.50218 -0.4131 -0.17652 -0.5318 0.56347 -0.29288 + Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -1.29981 -855.46457838 -855.46354152 -855.46757046 -855.47622098 +test -1.2998 -855.46457838 -855.46354153 -855.46757047 -855.47622102 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -855.48818002 -855.50138032 -855.51339992 -855.52226878 -855.52622905 +test -855.48818009 -855.50138048 -855.51340013 -855.52226903 -855.52622933 + FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -855.52443485 -855.51725569 -854.776739 -854.663815 -854.563803 +test -855.52443515 -855.51725602 -854.776739 -854.663815 -854.563803 + HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -854.476096 -854.399845 -854.333871 -854.276694 -854.226819 +test -854.476096 -854.399845 -854.333871 -854.276694 -854.226819 + HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion +benchmark -854.182222 -854.140969 -854.10155 0.0 1.0 2.0 3.0 4.0 +test -854.182223 -854.14097 -854.10155 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy +benchmark 5.0 6.0 7.0 8.0 0.687839 0.799727 0.903767 +test 5.0 6.0 7.0 8.0 0.687839 0.799727 0.903767 + KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy +benchmark 1.000125 1.088335 1.167509 1.236706 1.29545 +test 1.000125 1.088335 1.167509 1.236706 1.29545 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 1.344007 1.383466 1.415706 -101.0726 -855.464578 +test 1.344007 1.383466 1.415706 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463542 -855.46757 -855.476221 -855.48818 +test -855.463542 -855.46757 -855.476221 -855.48818 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.50138 -855.5134 -855.522269 -855.526229 +test -855.50138 -855.5134 -855.522269 -855.526229 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.524435 -855.517256 Si Si Si Si Si +test -855.524435 -855.517256 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 773.370221 873.981874 +test Si Si Si Si 665.170048 773.370219 873.981808 + Temperature Temperature Temperature Temperature Temperature +benchmark 967.16441 1052.467525 1129.031806 1195.947777 1252.755776 +test 967.164351 1052.46746 1129.032035 1195.948247 1252.755989 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 1299.712685 1337.871208 1369.048734 4.0 4.0 4.01 3.99 3.99 +test 1299.712584 1337.871082 1369.049092 4.0 4.0 4.01 3.99 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.01 -854.776739 -854.663815 -854.563803 -854.476096 +test 4.0 4.0 4.01 -854.776739 -854.663815 -854.563803 -854.476096 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.399845 -854.333871 -854.276694 -854.226819 -854.182222 +test -854.399845 -854.333871 -854.276694 -854.226819 -854.182223 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.140969 -854.10155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.14097 -854.10155 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.64 2.63 2.62 2.65 2.65 1.37 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.38 1.35 1.35 +test 1.35 1.36 1.36 1.38 1.35 1.35 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NPT.param .param) 2> test.err.141216.inp=Si8-md-NPT.param >&2 && mv $(basename Si8-md-NPT.param .param).castep test.out.141216.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPT.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.01 0.0 -0.0 0.0 0.01 -0.0 -0.0 -0.0 -855.25110395 +test -0.01 0.0 -0.0 0.0 0.01 -0.0 -0.0 -0.0 -855.25110396 + Energy Energy Energy Energy Energy +benchmark -855.37198176 -855.46111473 -855.52166954 -855.54078729 -855.44523839 +test -855.37198176 -855.46111473 -855.52166954 -855.54078738 -855.44524393 + Energy Energy Energy Energy Energy +benchmark -855.40998288 -855.50255664 -855.56546012 -855.54368375 -855.52439413 +test -855.40998886 -855.5025581 -855.56545463 -855.54368105 -855.52439301 + Energy Energy Enthalpy Enthalpy Enthalpy +benchmark -855.51681617 -855.47847654 -854.785225 -854.906371 -854.61702 +test -855.51681891 -855.47849154 -854.785225 -854.906371 -854.61702 + Enthalpy Enthalpy Enthalpy Enthalpy Enthalpy +benchmark -854.069726 -853.62837 -853.265893 -853.183121 -853.573727 +test -854.069728 -853.628373 -853.265895 -853.183123 -853.57373 + Enthalpy Enthalpy Enthalpy Force Force Force +benchmark -854.271673 -854.644678 -854.563514 -0.24418 -0.33042 0.32253 +test -854.271671 -854.644679 -854.563524 -0.24418 -0.33042 0.32253 + Force Force Force Force Force Force Force +benchmark 0.37922 0.32243 -0.98582 0.31348 0.33991 -1.16067 -0.26756 +test 0.37922 0.32244 -0.98582 0.31348 0.33991 -1.16067 -0.26756 + Force Force Force Force Force Force Force +benchmark 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4.82612 -7.54584 2.03989 1.43862 +test 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 + Stress Stress Stress Stress Stress Stress Stress +benchmark 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 +test 2.71911 -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 + Stress Stress Stress Stress Stress Stress Stress +benchmark -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 +test -6.07047 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 + Stress Stress Stress Stress Stress Stress Stress +benchmark 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 +test 4.82612 -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 + Stress Stress Stress Stress Stress Stress Stress +benchmark -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 +test -7.54584 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 + Stress Stress Stress Stress Stress Stress Stress +benchmark 2.03989 1.43862 2.71911 -6.07047 4.82612 -7.54584 2.03989 +test 2.03989 1.43862 2.71911 -6.07047 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Si8-md-NPH-ParrinelloRahman.param .param) 2> test.err.141216.inp=Si8-md-NPH-ParrinelloRahman.param >&2 && mv $(basename Si8-md-NPH-ParrinelloRahman.param .param).castep test.out.141216.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NPH-ParrinelloRahman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 -855.25110408 +test -0.01 0.01 -0.02 0.01 0.02 0.03 -0.02 -0.02 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-854.531135 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.57127 -854.531133 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.66 2.63 2.63 2.62 2.65 2.65 1.37 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.38 1.35 1.35 +test 1.35 1.36 1.36 1.38 1.35 1.35 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE-extrapm.param .param) 2> test.err.141216.inp=Si8-md-NVE-extrapm.param >&2 && mv $(basename Si8-md-NVE-extrapm.param .param).castep test.out.141216.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrapm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 +test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.4600958 -855.4646088 -855.47441085 -855.48853731 -855.50542005 +test -855.46009581 -855.4646088 -855.47441094 -855.48853725 -855.50541985 + Energy Energy Energy Energy Energy +benchmark -855.52313544 -855.53975595 -855.55383179 -855.56444071 -855.57101477 +test -855.52313524 -855.53975592 -855.55383221 -855.56444173 -855.57101641 + Force Force Force Force Force Force Force +benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 +test -0.24425 -0.33045 0.32248 0.37919 0.32244 -0.9859 0.31347 + Force Force Force Force Force Force Force +benchmark 0.33994 -1.16078 -0.26764 -0.23554 -0.24212 -0.84913 -0.08911 +test 0.33995 -1.16077 -0.26764 -0.23553 -0.24211 -0.84913 -0.08912 + Force Force Force Force Force Force Force +benchmark 0.55066 0.58406 0.05749 0.5059 0.15433 -0.58676 0.5394 +test 0.55065 0.58406 0.0575 0.5059 0.15432 -0.58676 0.53942 + Force Force Force Force Force Force Force +benchmark -0.07004 0.52196 0.47033 -0.24252 -0.25647 0.41878 0.49293 +test -0.07003 0.52197 0.47034 -0.24252 -0.25647 0.41878 0.49293 + Force Force Force Force Force Force Force +benchmark 0.35714 -1.04125 0.28287 0.43199 -1.12614 -0.21017 -0.30755 +test 0.35714 -1.04124 0.28287 0.43199 -1.12614 -0.21017 -0.30755 + Force Force Force Force Force Force Force +benchmark -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 +test -0.20273 -0.93636 -0.11591 0.63006 0.52217 0.04838 0.45663 + Force Force Force Force Force Force Force +benchmark 0.11035 -0.64048 0.49338 -0.01928 0.4829 0.37128 -0.23655 +test 0.11035 -0.64047 0.49338 -0.01928 0.4829 0.37128 -0.23655 + Force Force Force Force Force Force Force +benchmark -0.17613 0.5088 0.58788 0.37653 -1.06634 0.23511 0.51183 +test -0.17612 0.5088 0.58789 0.37653 -1.06634 0.23511 0.51185 + Force Force Force Force Force Force Force +benchmark -1.05444 -0.14644 -0.37474 -0.14771 -0.99735 -0.13235 0.68757 +test -1.05444 -0.14643 -0.37475 -0.14771 -0.99735 -0.13234 0.68757 + Force Force Force Force Force Force Force +benchmark 0.45545 0.03812 0.39092 0.0711 -0.67382 0.42928 0.03079 +test 0.45544 0.03811 0.39092 0.0711 -0.67382 0.42928 0.03078 + Force Force Force Force Force Force Force +benchmark 0.43056 0.25192 -0.22601 -0.09171 0.58879 0.66012 0.37636 +test 0.43055 0.25192 -0.22602 -0.0917 0.5888 0.66009 0.37634 + Force Force Force Force Force Force Force +benchmark -1.05694 0.1684 0.57854 -0.94571 -0.07785 -0.43838 -0.07782 +test -1.05693 0.16843 0.57854 -0.94569 -0.07782 -0.4384 -0.07781 + Force Force Force Force Force Force Force +benchmark -1.02692 -0.13528 0.72017 0.38598 0.02781 0.31089 0.03565 +test -1.02692 -0.13527 0.72013 0.38597 0.02783 0.3109 0.03566 + Force Force Force Force Force Force Force +benchmark -0.68403 0.34933 0.08063 0.3667 0.11128 -0.21101 -0.00654 +test -0.68403 0.34929 0.08061 0.36669 0.11131 -0.21101 -0.00656 + Force Force Force Force Force Force Force +benchmark 0.65598 0.70809 0.35508 -1.01195 0.08415 0.63218 -0.80356 +test 0.65599 0.70809 0.35507 -1.01192 0.08415 0.63218 -0.80355 + Force Force Force Force Force Force Force +benchmark -0.00641 -0.49918 0.00414 -1.02319 -0.12395 0.72726 0.3157 +test -0.00642 -0.49917 0.00413 -1.02319 -0.12395 0.72727 0.3157 + Force Force Force Force Force Force Force +benchmark 0.01852 0.21994 0.00175 -0.6705 0.25635 0.13093 0.29439 +test 0.01852 0.21992 0.00174 -0.6705 0.25633 0.13093 0.2944 + Force Force Force Force Force Force Force +benchmark -0.04816 -0.19063 0.07768 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0.08036 -0.52378 -0.36041 0.69961 -0.00267 0.26683 -0.6924 + Force Force Force Force Force Force Force +benchmark 0.39262 -0.66991 0.03354 0.50788 0.0294 -0.0011 -0.18306 +test 0.3926 -0.66993 0.03352 0.5079 0.0294 -0.00109 -0.18306 + Force Force Force Force Force Force Force +benchmark -0.16082 -0.39554 -0.18167 0.32713 -0.02991 -0.74664 -0.04849 +test -0.16081 -0.39554 -0.18164 0.32712 -0.02992 -0.74662 -0.0485 + Force Force Force Force Force Force Force +benchmark 0.37207 0.69809 0.59909 -0.01473 -0.35308 -0.46408 0.67087 +test 0.37203 0.69808 0.59909 -0.01474 -0.35306 -0.46412 0.67086 + Force Force Force Force Force Force Force +benchmark 0.21713 0.3206 -0.71188 0.48525 -0.51603 0.08367 0.40172 +test 0.21715 0.32058 -0.71189 0.48523 -0.51601 0.0837 0.40172 + Force Force Force Force Force Force Force +benchmark -0.04752 -0.00303 -0.27952 -0.2098 -0.29287 -0.28525 0.36623 +test -0.04749 -0.00301 -0.27953 -0.20979 -0.29287 -0.28523 0.36623 + Force Force Force Force Force Force Force +benchmark -0.1041 -0.88434 0.00331 0.4331 0.64345 0.51907 -0.10156 +test -0.10407 -0.88436 0.00331 0.43309 0.64343 0.51907 -0.10155 + Force Force Force Force Force Force Force +benchmark -0.17506 -0.53743 0.61879 0.42662 0.36176 -0.71292 0.56678 +test -0.17508 -0.53745 0.61879 0.42662 0.36174 -0.71293 0.56677 + Force Force Force Force Force Force Force +benchmark -0.34859 0.12598 0.28 -0.13049 -0.00672 -0.37037 -0.26322 +test -0.34858 0.12598 0.28002 -0.13048 -0.00673 -0.37036 -0.26322 + Force Force Force Force Force Force Force +benchmark -0.18786 -0.37822 0.39559 -0.16881 -0.99321 0.00331 0.4331 +test -0.18786 -0.37819 0.39562 -0.1688 -0.9932 0.00331 0.43309 + Force Force Force Force Force Force Force +benchmark 0.64345 0.51907 -0.10156 -0.17506 -0.53743 0.61879 0.42662 +test 0.64343 0.51907 -0.10155 -0.17508 -0.53745 0.61879 0.42662 + Force Force Force Force Force Force Force +benchmark 0.36176 -0.71292 0.56678 -0.34859 0.12598 0.28 -0.13049 +test 0.36174 -0.71293 0.56677 -0.34858 0.12598 0.28002 -0.13048 + Force Force Force Force Force Force Force +benchmark -0.00672 -0.37037 -0.26322 -0.18786 -0.37822 0.39559 -0.16881 +test -0.00673 -0.37036 -0.26322 -0.18786 -0.37819 0.39562 -0.1688 + Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -0.99321 -855.46457838 -855.46354152 -855.46789801 -855.4774228 +test -0.9932 -855.46457838 -855.46354153 -855.46789802 -855.47742283 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -855.49119611 -855.50770984 -855.52510599 -855.54150963 -855.55551577 +test -855.49119603 -855.50770963 -855.52510581 -855.54150963 -855.5555162 + FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -855.56618611 -855.57294271 -854.776739 -854.778319 -854.781417 +test -855.56618712 -855.57294433 -854.776739 -854.778319 -854.781417 + HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -854.785945 -854.791754 -854.798643 -854.806352 -854.814564 +test -854.785945 -854.791754 -854.798644 -854.806355 -854.814567 + HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion +benchmark -854.823091 -854.831708 -854.839917 0.0 1.0 2.0 3.0 4.0 +test -854.823094 -854.831711 -854.83992 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy +benchmark 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 +test 5.0 6.0 7.0 8.0 0.687839 0.685222 0.686481 + KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy +benchmark 0.691478 0.699442 0.709067 0.718754 0.726945 +test 0.691478 0.699442 0.709065 0.718751 0.726942 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 0.732425 0.734478 0.733026 -101.0726 -855.464578 +test 0.732422 0.734476 0.733024 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463542 -855.467898 -855.477423 -855.491196 +test -855.463542 -855.467898 -855.477423 -855.491196 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.50771 -855.525106 -855.54151 -855.555516 +test -855.50771 -855.525106 -855.54151 -855.555516 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.566186 -855.572943 Si Si Si Si Si +test -855.566187 -855.572944 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 662.639724 663.856711 +test Si Si Si Si 665.170048 662.639722 663.856601 + Temperature Temperature Temperature Temperature Temperature +benchmark 668.689297 676.391121 685.698155 695.065789 702.987644 +test 668.68907 676.390901 685.696861 695.063431 702.984786 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 708.286214 710.272382 708.867894 4.0 4.0 4.0 4.0 3.99 +test 708.283544 710.270299 708.865984 4.0 4.0 4.0 4.0 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 +test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.785945 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.791754 -854.798643 -854.806352 -854.814564 -854.823091 +test -854.791754 -854.798644 -854.806355 -854.814567 -854.823094 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.831708 -854.839917 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.831711 -854.83992 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.63 2.65 2.63 2.64 2.62 2.65 2.65 1.36 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.37 1.35 1.36 +test 1.35 1.36 1.36 1.37 1.35 1.36 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVE.param .param) 2> test.err.141216.inp=Si8-md-NVE.param >&2 && mv $(basename Si8-md-NVE.param .param).castep test.out.141216.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.0 -855.46111436 +test -0.0 0.0 -0.0 0.0 0.01 0.0 -0.0 -0.01 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.4600958 -855.4646088 -855.47441066 -855.48853866 -855.5054218 +test -855.46009581 -855.4646088 -855.47441067 -855.48853875 -855.50542191 + Energy Energy Energy Energy Energy +benchmark -855.52313839 -855.53975816 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PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463542 -855.467898 -855.477423 -855.491197 +test -855.463542 -855.467898 -855.477423 -855.491198 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.507712 -855.525109 -855.541512 -855.555517 +test -855.507712 -855.525109 -855.541512 -855.555517 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.566184 -855.572937 Si Si Si Si Si +test -855.566184 -855.572937 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 662.639724 663.856711 +test Si Si Si Si 665.170048 662.639722 663.856601 + Temperature Temperature Temperature Temperature Temperature +benchmark 668.694238 676.402351 685.714658 695.087951 703.014564 +test 668.694107 676.402412 685.714766 695.087898 703.014511 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 708.317507 710.303497 708.897856 4.0 4.0 4.0 4.0 3.99 +test 708.317482 710.30319 708.897739 4.0 4.0 4.0 4.0 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.78594 +test 4.0 4.0 4.01 -854.776739 -854.778319 -854.781417 -854.78594 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.791743 -854.798628 -854.806332 -854.814539 -854.82306 +test -854.791743 -854.798628 -854.806333 -854.814539 -854.82306 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.831673 -854.83988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.831674 -854.83988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.64 2.65 2.64 2.64 2.62 2.65 2.65 1.36 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.37 1.35 1.36 +test 1.35 1.36 1.36 1.37 1.35 1.36 + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVT-Langevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-Langevin.param >&2 && mv $(basename Si8-md-NVT-Langevin.param .param).castep test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-md-NVT-HooverLangevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-HooverLangevin.param >&2 && mv $(basename Si8-md-NVT-HooverLangevin.param .param).castep test.out.141216.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 +test -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.46010896 -855.46387579 -855.47389805 -855.4759955 -855.47399825 +test -855.46010896 -855.46387578 -855.47389806 -855.47599544 -855.47399821 + Energy Energy Energy Energy Energy +benchmark -855.48130018 -855.47983582 -855.4737005 -855.46427879 -855.46677459 +test -855.48130006 -855.47983555 -855.47369995 -855.46427798 -855.46677338 + Force Force Force Force Force Force Force +benchmark -0.24424 -0.33045 0.32248 0.3792 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-854.599172 -854.554662 -854.556042 -854.515657 + HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion +benchmark -854.468791 -854.425526 -854.320386 0.0 1.0 2.0 3.0 4.0 +test -854.468789 -854.425524 -854.320383 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy +benchmark 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 +test 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 + KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy +benchmark 0.808851 0.87994 0.922199 0.927663 0.966302 +test 0.808851 0.879941 0.922201 0.927664 0.966303 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 1.006821 1.04062 1.148199 -101.0726 -855.464578 +test 1.006823 1.040621 1.148201 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463555 -855.467334 -855.477112 -855.479113 +test -855.463555 -855.467334 -855.477112 -855.479113 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.476863 -855.483706 -855.48196 -855.475612 +test -855.476863 -855.483706 -855.48196 -855.475612 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.466146 -855.468585 Si Si Si Si Si +test -855.466145 -855.468584 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 658.720822 725.482711 +test Si Si Si Si 665.170048 658.720822 725.482812 + Temperature Temperature Temperature Temperature Temperature +benchmark 782.193836 850.940447 891.806693 897.089825 934.455493 +test 782.19416 850.941148 891.80797 897.090985 934.45686 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 973.63986 1006.324257 1110.358363 4.0 4.0 4.0 3.99 3.99 +test 973.64145 1006.325802 1110.359796 4.0 4.0 4.0 3.99 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.668261 +test 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.66826 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.599172 -854.554664 -854.556043 -854.515659 -854.468791 +test -854.599172 -854.554662 -854.556042 -854.515657 -854.468789 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.425526 -854.320386 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.425524 -854.320383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.37 1.35 1.35 +test 1.35 1.36 1.36 1.37 1.35 1.35 + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-HooverLangevin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/MD/Si8-MD-Serial. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 +test -0.0 0.01 -0.01 0.01 0.01 0.0 -0.0 -0.01 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.45990441 -855.46345069 -855.46922987 -855.47498268 -855.47961941 +test -855.45990441 -855.46345069 -855.46922986 -855.47498272 -855.47961937 + Energy Energy Energy Energy Energy +benchmark -855.47936455 -855.47089347 -855.45418744 -855.42554351 -855.38336267 +test -855.47936445 -855.47089311 -855.45418667 -855.42554214 -855.38336047 + Force Force Force Force Force Force Force +benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 +test -0.24424 -0.33045 0.32248 0.3792 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-0.0157 0.48013 0.36425 -0.23589 +test 0.10733 -0.6443 0.49025 -0.0157 0.48013 0.36425 -0.23588 + Force Force Force Force Force Force Force +benchmark -0.14813 0.54279 0.62719 0.38787 -1.08404 0.21962 0.54569 +test -0.14814 0.54279 0.62719 0.38787 -1.08403 0.21962 0.54568 + Force Force Force Force Force Force Force +benchmark -1.03475 -0.124 -0.40139 -0.12953 -1.02701 -0.14067 0.71411 +test -1.03476 -0.12402 -0.40137 -0.12952 -1.02702 -0.14067 0.71411 + Force Force Force Force Force Force Force +benchmark 0.43414 0.03474 0.37104 0.05565 -0.69178 0.4108 0.05031 +test 0.43414 0.03474 0.37104 0.05564 -0.69178 0.4108 0.05032 + Force Force Force Force Force Force Force +benchmark 0.41367 0.20958 -0.22484 -0.02734 0.66483 0.74785 0.40042 +test 0.41367 0.20959 -0.22483 -0.02733 0.66483 0.74784 0.40042 + Force Force Force Force Force Force Force +benchmark -1.09437 0.1253 0.65877 -0.89184 -0.02412 -0.50306 -0.03094 +test -1.0944 0.1253 0.65876 -0.89184 -0.02411 -0.50304 -0.03091 + Force Force Force Force Force Force Force +benchmark -1.09251 -0.15166 0.77836 0.34099 0.02048 0.26546 -0.00107 +test -1.09251 -0.15166 0.77836 0.341 0.02048 0.26547 -0.00109 + Force Force Force Force Force Force Force +benchmark -0.72353 0.30584 0.12842 0.3259 0.00265 -0.20932 0.09302 +test -0.72354 0.30585 0.1284 0.3259 0.00265 -0.20933 0.09302 + Force Force Force Force Force Force Force +benchmark 0.77096 0.8427 0.38941 -1.06659 0.00559 0.76295 -0.71105 +test 0.77095 0.8427 0.38941 -1.06658 0.00558 0.76293 -0.71105 + Force Force Force Force Force Force Force +benchmark 0.07993 -0.60822 0.08317 -1.12238 -0.14527 0.81532 0.25296 +test 0.07993 -0.60822 0.08317 -1.12239 -0.14528 0.81533 0.25296 + Force Force Force Force Force Force Force +benchmark 0.00802 0.15261 -0.06054 -0.73049 0.18966 0.21107 0.23058 +test 0.00803 0.15261 -0.06053 -0.73048 0.18964 0.21106 0.23059 + Force Force Force Force Force Force Force +benchmark -0.23407 -0.18718 0.2161 0.86027 0.9127 0.34713 -0.99324 +test -0.23407 -0.1872 0.21609 0.86026 0.91271 0.34713 -0.99326 + Force Force Force Force Force Force Force +benchmark -0.14798 0.86036 -0.48452 0.19039 -0.72493 0.21579 -1.10122 +test -0.14799 0.86035 -0.48453 0.19038 -0.72495 0.2158 -1.10122 + Force Force Force Force Force Force Force +benchmark -0.1203 0.82132 0.16367 -0.00347 0.03441 -0.13272 -0.69857 +test -0.12029 0.82133 0.16368 -0.00345 0.03441 -0.13273 -0.69859 + Force Force Force Force Force Force Force +benchmark 0.05452 0.30233 0.12369 -0.50855 -0.15579 0.34545 0.92946 +test 0.05455 0.30237 0.12372 -0.50855 -0.15577 0.34544 0.92947 + Force Force Force Force Force Force Force +benchmark 0.95925 0.27379 -0.87248 -0.33559 0.9534 -0.20952 0.31216 +test 0.95923 0.27378 -0.87249 -0.33559 0.9534 -0.20955 0.31215 + Force Force Force Force Force Force Force +benchmark -0.8536 0.36831 -1.03997 -0.06918 0.7924 0.06695 -0.01589 +test -0.8536 0.36829 -1.03997 -0.06918 0.79242 0.06697 -0.01588 + Force Force Force Force Force Force Force +benchmark 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HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion +benchmark -852.858699 -852.050512 -851.992845 0.0 1.0 2.0 3.0 4.0 +test -852.858698 -852.050512 -851.992843 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy +benchmark 5.0 6.0 7.0 8.0 0.687839 0.88758 1.461574 +test 5.0 6.0 7.0 8.0 0.687839 0.88758 1.461574 + KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy +benchmark 1.526685 1.447959 1.917002 2.139831 2.082573 +test 1.526685 1.447959 1.917002 2.139831 2.082574 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 2.450409 3.228234 3.234587 -101.0726 -855.464578 +test 2.450409 3.228233 3.234587 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.46335 -855.466728 -855.472227 -855.477661 +test -855.46335 -855.466728 -855.472227 -855.477661 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.48199 -855.481535 -855.473056 -855.456584 +test -855.48199 -855.481534 -855.473056 -855.456583 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.428504 -855.387207 Si Si Si Si Si +test -855.428503 -855.387204 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 858.32785 1413.405432 +test Si Si Si Si 665.170048 858.32785 1413.405657 + Temperature Temperature Temperature Temperature Temperature +benchmark 1476.370493 1400.239082 1853.823951 2069.308737 2013.93782 +test 1476.370763 1400.239286 1853.824064 2069.30946 2013.938922 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 2369.651266 3121.841866 3127.986059 4.0 3.99 4.01 3.99 3.99 +test 2369.651426 3121.841236 3127.985466 4.0 3.99 4.01 3.99 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.01 -854.776739 -854.575771 -854.005154 -853.945542 +test 4.0 4.0 4.01 -854.776739 -854.575771 -854.005154 -853.945542 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.029702 -853.564988 -853.341704 -853.390484 -853.006175 +test -854.029702 -853.564988 -853.341703 -853.390482 -853.006174 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -852.20027 -852.152619 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -852.20027 -852.152618 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.66 2.63 2.63 2.62 2.65 2.66 1.37 1.37 +test 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.67 2.63 2.63 2.62 2.65 2.66 1.37 1.37 + s s s s s s +benchmark 1.34 1.36 1.36 1.38 1.35 1.35 +test 1.34 1.36 1.36 1.38 1.35 1.35 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. +Passed. + Charge Charge Energy Force Force Force Force Force +benchmark 0.0 -0.0 -293.93727816 -2.0352 -2.0352 -2.0352 2.0352 2.0352 +test -0.0 0.0 -293.93727867 -2.0352 -2.0352 -2.0352 2.0352 2.0352 + Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 2.0352 -293.93727816 0.0 1.0 2.0 -144.6642 C C +test 2.0352 -293.93727867 0.0 1.0 2.0 -144.6642 C C + Species Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d +benchmark C 4.0 4.0 175.37 175.37 0.0 0.0 162.02 162.01 0.0 +test C 4.0 4.0 175.38 175.38 0.0 0.0 162.03 162.01 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.99 2.99 1.01 1.01 +test 0.0 0.0 0.0 2.99 2.99 1.01 1.01 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -308.20400256 -0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -308.20400306 0.0 0.0 -0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C +test -308.20400306 0.0 1.0 2.0 -144.6642 C C C + Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f +benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 +test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 + f p p s s +benchmark 0.0 2.96 2.96 1.04 1.04 +test 0.0 2.96 2.96 1.04 1.04 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -308.20400256 0.0 0.0 -0.0 -0.0 0.0 0.0 +test 0.0 0.0 -308.20400306 0.0 0.0 0.0 -0.0 0.0 -0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C +test -308.20400306 0.0 1.0 2.0 -144.6642 C C C + Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f +benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 +test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 + f p p s s +benchmark 0.0 2.96 2.96 1.04 1.04 +test 0.0 2.96 2.96 1.04 1.04 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq +benchmark 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.32 -0.81 0.2 +test 0.3 0.28 0.27 0.29 0.54 0.31 -0.88 -0.32 -0.8 0.2 + Cq Cq Cq Cq Cq Cq Cq Cq Energy Force +benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 +test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498911 -0.36261 + Force Force Force Force Force Force Force +benchmark -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 +test -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 + Force Force Force Force Force Force Force +benchmark -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 +test -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 + Force Force Force Force Force Force Force +benchmark -0.1095 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 +test -0.10949 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 + Force Force Force Force Force FreeEnergy +benchmark -0.71915 -0.43214 0.11451 0.49369 -0.0727 -842.66498829 +test -0.71915 -0.43214 0.11452 0.49369 -0.0727 -842.66498911 + Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 +test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 + Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species +benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H +test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H + Species Species Species Species Species Species Species Species Total +benchmark H H H H H C C O 0.7 +test H H H H H C C O 0.7 + Total Total Total Total Total Total Total Total cs_aniso cs_aniso +benchmark 0.72 0.72 0.71 0.46 0.69 4.87 4.32 6.81 8.55 9.29 +test 0.72 0.73 0.71 0.46 0.69 4.88 4.32 6.8 8.55 9.29 + cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 +test 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 + cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso +benchmark 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 +test 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 + cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso d d d d d +benchmark 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 +test 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 + d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q +benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 +test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 + f f f f f f f f f p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.46 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 + p p s s s s s s s s s +benchmark 3.04 4.97 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 +test 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.69 1.41 1.28 1.84 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq +benchmark 0.3 0.28 0.27 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 +test 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 + Cq Cq Cq Cq Cq Cq Cq Cq Energy Force +benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 +test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498911 -0.36261 + Force Force Force Force Force Force Force +benchmark -0.04797 -0.27469 0.07803 -0.40078 0.22469 0.40638 0.1129 +test -0.04797 -0.2747 0.07803 -0.40079 0.22469 0.40638 0.11289 + Force Force Force Force Force Force Force +benchmark -0.28921 -0.4022 -0.06201 0.24571 0.10023 -0.48022 0.32546 +test -0.28921 -0.4022 -0.06201 0.2457 0.10023 -0.48022 0.32546 + Force Force Force Force Force Force Force +benchmark -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 +test -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 + Force Force Force Force Force FreeEnergy +benchmark -0.71916 -0.43214 0.11453 0.49367 -0.07266 -842.66498829 +test -0.71916 -0.43214 0.11453 0.49367 -0.07266 -842.66498911 + Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 +test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 + Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species +benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H +test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H + Species Species Species Species Species Species Species Species Total +benchmark H H H H H C C O 0.7 +test H H H H H C C O 0.7 + Total Total Total Total Total Total Total Total d d d d d +benchmark 0.72 0.73 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 +test 0.72 0.72 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 + d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q +benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 +test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 + f f f f f f f f f p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 + p p s s s s s s s s s +benchmark 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.69 1.41 1.28 1.84 +test 3.04 4.96 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.31 0.31 0.31 0.31 -1.24 -218.66764496 0.18853 0.18853 +test 0.31 0.31 0.31 0.31 -1.24 -218.66764531 0.18853 0.18853 + Force Force Force Force Force Force Force +benchmark 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 +test 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 + Force Force Force Force Force Force FreeEnergy +benchmark 0.18853 -0.18853 -0.18853 0.0 0.0 0.0 -218.66764496 +test 0.18853 -0.18853 -0.18853 -0.0 0.0 0.0 -218.66764531 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.69 0.69 +test C H H H H H C 0.69 0.69 + Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 0.69 0.69 5.24 9.31 9.31 9.31 9.31 0.0 0.0 +test 0.69 0.69 5.24 9.31 9.31 9.31 9.31 -0.0 0.0 + cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d +benchmark 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 +test 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 + d d d f f f f f p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 + s s s +benchmark 0.69 0.69 1.6 +test 0.69 0.69 1.6 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 +test 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 + Force Force Force Force Force Force Force +benchmark 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 +test 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 + Force Force Force Force Force Force FreeEnergy +benchmark 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 +test 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.71 0.71 +test C H H H H H C 0.71 0.71 + Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 0.71 0.71 5.17 8.58 8.58 8.58 8.58 -0.0 0.0 +test 0.71 0.71 5.17 8.58 8.58 8.58 8.58 -0.0 0.0 + cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d +benchmark 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 +test 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 + d d d f f f f f p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 + s s s +benchmark 0.71 0.71 1.52 +test 0.71 0.71 1.52 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.3 0.3 0.3 0.3 -1.21 -218.84895754 0.24076 0.24076 +test 0.3 0.3 0.3 0.3 -1.21 -218.84895789 0.24076 0.24076 + Force Force Force Force Force Force Force +benchmark 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 +test 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 + Force Force Force Force Force Force FreeEnergy +benchmark 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895754 +test 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895789 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.7 0.7 +test C H H H H H C 0.7 0.7 + Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 +test 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 + cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d +benchmark 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 +test 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 + d d d f f f f f p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 + s s s +benchmark 0.7 0.7 1.53 +test 0.7 0.7 1.53 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-hf-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-hf-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-hf-mag. +Passed. + AbsSpin Charge Energy Force Force Force Identity_Diff Ion +benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 +test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 + PS_Energy Pseudo Species Spin Spin Total d f hf_iso p s +benchmark -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 +test -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. +Passed. + AbsSpin Charge Energy Force Force Force Identity_Diff Ion +benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 +test 1.0 -0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 + PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d +benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 +test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 + f p s +benchmark 0.0 0.0 1.0 +test 0.0 0.0 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. +Passed. + AbsSpin Charge Energy Force Force Force Identity_Diff Ion +benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 +test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 + PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d +benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 +test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 + f p s +benchmark 0.0 0.0 1.0 +test 0.0 0.0 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename CeO2-distorted-base.param .param) 2> test.err.141216.inp=CeO2-distorted-base.param >&2 && mv $(basename CeO2-distorted-base.param .param).castep test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + AbsSpin Energy Force Force Force Force Force +benchmark 2.08069 -1936.47596043 -1.26421 -1.33839 -1.0909 1.26421 1.33839 +test 2.08069 -1936.47596019 -1.26421 -1.33839 -1.0909 1.26421 1.33839 + Force Force Force Force FreeEnergy Identity_Diff +benchmark 1.0909 0.0 0.0 -0.0 -1936.52107732 0.0 +test 1.0909 -0.0 0.0 0.0 -1936.52107708 0.0 + Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress +benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 +test 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 + Stress Stress Stress Stress Stress +benchmark 11.759 9.58454 -18.1638 10.1469 -22.3422 +test 11.759 9.58455 -18.1639 10.1469 -22.3422 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename CeO2-distorted-cont.param .param) 2> test.err.141216.inp=CeO2-distorted-cont.param >&2 && mv $(basename CeO2-distorted-cont.param .param).castep test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + AbsSpin Energy Force Force Force Force Force +benchmark 2.08015 -1936.64429464 -1.24748 -1.32068 -1.07646 1.24748 1.32068 +test 2.0799 -1936.64428067 -1.24992 -1.32326 -1.07857 1.24992 1.32326 + Force Force Force Force FreeEnergy Identity_Diff +benchmark 1.07646 -0.0 0.0 0.0 -1936.68619009 0.0 +test 1.07857 0.0 -0.0 -0.0 -1936.68615116 0.0 + Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress +benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.6384 +test 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.5122 + Stress Stress Stress Stress Stress +benchmark 11.607 9.46069 -17.3141 10.0158 -21.4384 +test 11.5611 9.42327 -17.193 9.97619 -21.3011 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-1-grid.param .param) 2> test.err.141216.inp=Si2-1-grid.param >&2 && mv $(basename Si2-1-grid.param .param).castep test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.28247608 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -215.28247608 -0.0 0.0 0.0 0.0 0.0 -0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.014 519.014 519.014 104.271 104.271 373.07 420.676 +test 519.015 519.015 519.015 104.284 104.284 373.074 420.694 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 497.361 497.361 136.024 136.024 413.759 413.759 470.079 +test 497.352 497.352 136.02 136.02 413.759 413.759 470.081 + Phonon Pseudo Species Species Total Total d d f f p p +benchmark 470.079 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 +test 470.081 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 + q q q q q q q q q s s +benchmark 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 +test 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-2-interp.param .param) 2> test.err.141216.inp=Si2-2-interp.param >&2 && mv $(basename Si2-2-interp.param .param).castep test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Force Force Force Force Force Force Identity_Diff Ion +benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 +test 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 + Ion PS_Energy Phonon Phonon Phonon Phonon Phonon +benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 +test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.015 104.266 104.266 373.085 420.677 497.359 497.359 +test 519.015 104.284 104.284 373.074 420.694 497.352 497.352 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark 136.019 136.019 413.759 413.759 470.082 470.082 Si +test 136.02 136.02 413.759 413.759 470.081 470.081 Si + Species Species Total Total d d f f p p q q q +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 + q q q q q q s s +benchmark 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 +test 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-3-interp.param .param) 2> test.err.141216.inp=Si2-3-interp.param >&2 && mv $(basename Si2-3-interp.param .param).castep test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Force Force Force Force Force Force Identity_Diff Ion +benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 +test 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 + Ion PS_Energy Phonon Phonon Phonon Phonon Phonon +benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 +test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.015 16.2315 16.2315 41.374 518.375 518.375 518.669 +test 519.015 16.2346 16.2346 41.3755 518.375 518.375 518.669 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 32.2744 32.2744 82.4036 516.466 516.466 517.574 47.9455 +test 32.2802 32.2802 82.4065 516.466 516.466 517.574 47.9537 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 47.9455 122.756 513.332 513.332 515.569 63.0689 63.0689 +test 47.9537 122.76 513.332 513.332 515.568 63.0786 63.0786 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 162.121 509.058 509.058 512.41 77.4682 77.4682 200.216 +test 162.126 509.057 509.057 512.408 77.4784 77.4784 200.221 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 503.793 503.793 507.802 90.9507 90.9507 236.791 497.772 +test 503.792 503.792 507.799 90.9607 90.9607 236.797 497.77 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 497.772 501.434 103.286 103.286 271.628 491.328 491.328 +test 497.77 501.432 103.294 103.294 271.633 491.326 491.326 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 493.017 114.183 114.183 304.534 482.301 484.903 484.903 +test 493.014 114.19 114.19 304.539 482.298 484.901 484.901 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 123.288 123.288 335.343 469.102 479.027 479.027 130.203 +test 123.293 123.293 335.346 469.1 479.026 479.026 130.206 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 130.203 363.902 453.303 474.271 474.271 134.544 134.544 +test 130.206 363.905 453.301 474.27 474.27 134.546 134.546 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 390.079 434.852 471.162 471.162 136.026 136.026 413.76 +test 390.081 434.851 471.162 471.162 136.027 136.027 413.76 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 413.76 470.08 470.08 135.606 143.259 410.679 412.491 +test 413.76 470.079 470.079 135.609 143.26 410.679 412.491 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 470.55 471.743 134.199 161.939 402.514 409.024 471.978 +test 470.549 471.743 134.203 161.937 402.512 409.024 471.978 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 475.699 131.838 185.338 391.012 404.631 474.281 480.293 +test 475.699 131.844 185.333 391.01 404.632 474.28 480.294 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 128.5 206.711 377.36 401.638 477.348 484.482 124.161 +test 128.509 206.705 377.358 401.64 477.347 484.483 124.173 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 220.242 362.11 403.187 481.037 487.874 118.797 222.334 +test 220.235 362.108 403.188 481.036 487.874 118.813 222.329 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 345.379 411.477 485.185 490.488 112.393 213.272 326.983 +test 345.377 411.478 485.185 490.488 112.412 213.269 326.982 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 425.667 489.621 492.594 104.944 196.041 306.539 442.774 +test 425.665 489.62 492.594 104.965 196.041 306.539 442.771 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 494.171 494.576 96.461 173.83 283.591 460.017 496.808 +test 494.17 494.575 96.4843 173.833 283.592 460.013 496.807 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 498.67 86.9773 149.075 257.731 475.667 499.536 502.97 +test 498.67 87.0013 149.08 257.733 475.662 499.535 502.969 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 76.5473 123.534 228.713 488.877 502.813 506.937 65.2494 +test 76.5708 123.541 228.715 488.873 502.811 506.937 65.2712 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 98.5021 196.502 499.379 506.489 510.463 53.1853 74.9109 +test 98.5097 196.505 499.375 506.487 510.463 53.2043 74.9188 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 161.286 507.26 510.259 513.459 40.4785 53.3385 123.446 +test 161.289 507.258 510.257 513.458 40.4938 53.3457 123.449 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 512.809 513.741 515.854 27.2718 33.9498 83.5136 516.399 +test 512.808 513.741 515.854 27.2824 33.9553 83.5153 516.399 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 516.555 517.599 13.7228 16.4312 42.1283 518.382 518.384 +test 516.555 517.599 13.7282 16.4342 42.1292 518.382 518.384 + Phonon Phonon 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507.131 +test 510.205 510.205 76.3965 76.3965 234.754 490.902 507.129 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 507.131 85.8827 85.8827 270.353 478.952 504.101 504.101 +test 507.129 85.9066 85.9066 270.351 478.948 504.099 504.099 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 93.7059 93.7059 303.87 464.489 501.377 501.377 99.5492 +test 93.7316 93.7316 303.865 464.486 501.375 501.375 99.576 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 99.5492 334.519 447.822 499.211 499.211 103.166 103.166 +test 99.576 334.512 447.82 499.209 499.209 103.193 103.193 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 360.336 430.548 497.815 497.815 104.391 104.391 373.05 +test 360.323 430.55 497.813 497.813 104.418 104.418 373.033 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 420.708 497.333 497.333 105.039 111.407 371.966 420.301 +test 420.714 497.331 497.331 105.066 111.432 371.95 420.307 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 496.813 497.154 107.179 129.396 368.886 419.112 495.325 +test 496.811 497.152 107.205 129.416 368.871 419.117 495.324 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 496.563 111.317 152.45 364.378 417.195 493.073 495.433 +test 496.561 111.34 152.463 364.364 417.2 493.071 495.432 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 118.036 175.369 359.584 414.559 490.351 493.652 127.694 +test 118.054 175.376 359.572 414.563 490.35 493.651 127.708 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 193.918 356.376 411.08 487.506 491.226 140.197 204.616 +test 193.92 356.369 411.083 487.505 491.226 140.207 204.614 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 356.999 406.465 484.902 488.369 154.922 205.801 362.58 +test 356.994 406.467 484.901 488.369 154.926 205.797 362.579 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 400.3 482.893 485.509 170.742 198.649 371.898 392.258 +test 400.301 482.893 485.51 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471.148 136.026 136.026 413.76 413.76 +test 411.579 471.147 471.147 136.027 136.027 413.76 413.76 + Phonon Phonon Pseudo Species Species Total Total d d f f +benchmark 470.08 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 +test 470.079 470.079 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 + p p q q q q q q q q q q +benchmark 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 +test 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 + q q q q q q q q q q q +benchmark 0.125 0.0 0.167 0.167 0.0 0.208 0.208 0.0 0.25 0.25 0.0 +test 0.125 0.0 0.167 0.167 0.0 0.208 0.208 0.0 0.25 0.25 0.0 + q q q q q q q q q q q +benchmark 0.292 0.292 0.0 0.333 0.333 0.0 0.375 0.375 0.0 0.417 0.417 +test 0.292 0.292 0.0 0.333 0.333 0.0 0.375 0.375 0.0 0.417 0.417 + q q q q q q q q q q q +benchmark 0.0 0.458 0.458 0.0 0.5 0.5 0.0 0.529 0.529 0.059 0.559 +test 0.0 0.458 0.458 0.0 0.5 0.5 0.0 0.529 0.529 0.059 0.559 + q q q q q q q q q q q +benchmark 0.559 0.118 0.588 0.588 0.176 0.618 0.618 0.235 0.647 0.647 0.294 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Si2-OTF-1.param .param).castep test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -323.25802111 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -323.25804178 -0.0 0.0 -0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -323.25802111 0.0 1.0 2.0 -155.7488 Si Si Si +test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-OTF-2.param .param) 2> test.err.141216.inp=Si2-OTF-2.param >&2 && mv $(basename Si2-OTF-2.param .param).castep test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -323.25802112 0.0 0.0 -0.0 0.0 0.0 0.0 +test 0.0 0.0 -323.25804178 0.0 0.0 0.0 -0.0 0.0 -0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -323.25802112 0.0 1.0 2.0 -155.7488 Si Si Si +test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-1-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-bfgs.param >&2 && mv $(basename TiO2-geom-1-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 + Energy Energy Energy Energy +benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 +test -2293.30447395 -2293.72447028 -2293.68732673 -2293.65380606 + Energy Force Force Force Force Force Force +benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 +test -2293.67258043 -0.3017 -0.3017 -0.0 0.3017 0.3017 0.0 + Force Force Force Force Force Force Force +benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 +test -0.3017 0.3017 -0.0 0.3017 -0.3017 0.0 0.0 + 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-10.0804 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 +test 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 +test 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 +test -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 -10.0804 + Stress Stress Total Total Total Total Total Total d d d +benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 +test 0.0 -12.7854 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 + d d d dEtot/dlogE f f f f f f p p p p +benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 +test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 + p p s s s s s s +benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 +test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-1-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-lbfgs.param >&2 && mv $(basename TiO2-geom-1-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 + Energy Energy Energy Energy +benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 +test -2293.30447395 -2293.72447028 -2293.68732673 -2293.65380606 + Energy Force Force Force Force Force Force +benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 +test -2293.67258043 -0.3017 -0.3017 -0.0 0.3017 0.3017 0.0 + Force Force Force Force Force Force Force +benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 +test -0.3017 0.3017 -0.0 0.3017 -0.3017 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 +test 0.0 0.0 0.0 0.0 0.0 0.29758 0.29758 + Force Force Force Force Force Force Force +benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 +test 0.0 -0.29758 -0.29758 -0.0 0.29758 -0.29758 0.0 + Force Force Force Force Force Force Force +benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 +test -0.29758 0.29758 -0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 +test 0.0 0.0 0.02018 0.02018 -0.0 -0.02018 -0.02018 + Force Force Force Force Force Force Force +benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 +test 0.0 0.02018 -0.02018 0.0 -0.02018 0.02018 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 +test 0.0 0.0 0.0 0.0 0.0 0.0 -0.00162 + Force Force Force Force Force Force Force +benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 +test -0.00162 0.0 0.00162 0.00162 -0.0 -0.00162 0.00162 + Force Force Force Force Force Force Force +benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 +test 0.0 0.00162 -0.00162 -0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 +test 0.0 0.0 0.0 -0.00162 -0.00162 0.0 0.00162 + Force Force Force Force Force Force Force +benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 +test 0.00162 -0.0 -0.00162 0.00162 0.0 0.00162 -0.00162 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress Stress +benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 +test Ti -10.0804 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 +test 0.0 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 +test 0.0 -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 +test -10.0804 0.0 -12.7854 -10.0804 0.0 0.0 -10.0804 + Stress Stress Total Total Total Total Total Total d d d +benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 +test 0.0 -12.7854 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 + d d d dEtot/dlogE f f f f f f p p p p +benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 +test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 + p p s s s s s s +benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 +test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-2-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-bfgs.param >&2 && mv $(basename TiO2-geom-2-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51463319 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51478143 + Energy Force Force Force Force Force Force +benchmark -2293.67273406 -6.31714 -6.31714 -0.0 6.31714 6.31714 0.0 +test -2293.67257881 -6.31677 -6.31677 -0.0 6.31677 6.31677 0.0 + Force Force Force Force Force Force Force +benchmark -6.31714 6.31714 0.0 6.31714 -6.31714 0.0 0.0 +test -6.31677 6.31677 -0.0 6.31677 -6.31677 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 -0.00051 -0.00051 +test 0.0 0.0 0.0 0.0 0.0 -0.0005 -0.0005 + Force Force Force Force Force Force Force +benchmark 0.0 0.00051 0.00051 -0.0 -0.00051 0.00051 0.0 +test -0.0 0.0005 0.0005 0.0 -0.0005 0.0005 0.0 + Force Force Force Force Force Force Force +benchmark 0.00051 -0.00051 -0.0 0.0 0.0 0.0 0.0 +test 0.0005 -0.0005 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.00051 -0.00051 0.0 0.00051 0.00051 +test 0.0 0.0 -0.0005 -0.0005 -0.0 0.0005 0.0005 + Force Force Force Force Force Force Force +benchmark -0.0 -0.00051 0.00051 0.0 0.00051 -0.00051 -0.0 +test 0.0 -0.0005 0.0005 0.0 0.0005 -0.0005 0.0 + Force Force Force Force Force Force Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O +test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O + Pseudo Species Species Species Species Species Species Stress +benchmark Ti O O O O Ti Ti -31.187 +test Ti O O O O Ti Ti -31.1823 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -31.187 0.0 -71.7825 -31.187 0.0 +test 0.0 0.0 -31.1823 0.0 -71.772 -31.1823 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -31.187 0.0 -71.7825 -31.187 0.0 0.0 +test 0.0 -31.1823 0.0 -71.772 -31.1823 0.0 0.0 + Stress Stress Stress Total Total Total Total Total Total d +benchmark -31.187 0.0 -71.7825 6.61 6.61 6.61 6.61 2.78 2.78 0.0 +test -31.1823 0.0 -71.772 6.61 6.61 6.61 6.61 2.78 2.78 0.0 + d d d d d f f f f f f p p p p +benchmark 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 +test 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 + p p s s s s s s +benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 +test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-2-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-lbfgs.param >&2 && mv $(basename TiO2-geom-2-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy Force +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66769243 -0.00061 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66772174 -0.00059 + Force Force Force Force Force Force Force +benchmark -0.00061 0.0 0.00061 0.00061 -0.0 -0.00061 0.00061 +test -0.00059 -0.0 0.00059 0.00059 0.0 -0.00059 0.00059 + Force Force Force Force Force Force Force +benchmark -0.0 0.00061 -0.00061 0.0 0.0 0.0 0.0 +test 0.0 0.00059 -0.00059 -0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.00061 -0.00061 0.0 0.00061 +test 0.0 0.0 0.0 -0.00059 -0.00059 -0.0 0.00059 + Force Force Force Force Force Force Force +benchmark 0.00061 -0.0 -0.00061 0.00061 -0.0 0.00061 -0.00061 +test 0.00059 0.0 -0.00059 0.00059 0.0 0.00059 -0.00059 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress +benchmark Ti -0.038605 0.0 0.0 -0.038605 0.0 0.05596 +test Ti -0.035556 0.0 -0.0 -0.035556 0.0 0.05847 + Stress Stress Stress Stress Stress Stress Total +benchmark -0.038605 0.0 0.0 -0.038605 0.0 0.05596 6.61 +test -0.035556 0.0 -0.0 -0.035556 0.0 0.05847 6.61 + Total Total Total Total Total d d d d d d f f +benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 +test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 + f f f f p p p p p p s s s s s +benchmark 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 +test 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 + s +benchmark 0.17 +test 0.17 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-3-cst-bin.param .param) 2> test.err.141216.inp=TiO2-geom-3-cst-bin.param >&2 && mv $(basename TiO2-geom-3-cst-bin.param .param).castep test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Eigenvalue Eigenvalue +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188724 -26.501427 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188724 -26.501427 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -25.978406 -25.872518 -15.127621 -14.423902 -13.758976 -13.383824 +test -25.978406 -25.872518 -15.127621 -14.423902 -13.758976 -13.383824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -13.264562 -12.686415 -12.029939 -11.374908 -11.239109 -10.664205 +test -13.264562 -12.686415 -12.029939 -11.374908 -11.239109 -10.664205 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.620193 -9.939324 -26.574068 -26.220595 -26.113659 -26.047634 +test -10.620193 -9.939324 -26.574068 -26.220595 -26.113659 -26.047634 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -14.228076 -14.146601 -14.138873 -13.706541 -13.438069 -12.650557 +test -14.228076 -14.146601 -14.138873 -13.706541 -13.438069 -12.650557 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -12.323678 -12.026851 -11.700374 -11.190076 -10.874773 -10.245252 +test -12.323678 -12.026851 -11.700374 -11.190076 -10.874773 -10.245252 + Energy Energy Force Force Force Force +benchmark -2289.51727758 -2293.67257822 -6.3141 -6.3141 -0.0 6.3141 +test -2289.5172776 -2293.67257822 -6.31404 -6.31404 -0.0 6.31404 + Force Force Force Force Force Force Force +benchmark 6.3141 0.0 -6.3141 6.3141 -0.0 6.3141 -6.3141 +test 6.31404 0.0 -6.31404 6.31404 -0.0 6.31404 -6.31404 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.00013 -0.00013 0.0 0.00013 0.00013 -0.0 -0.00013 +test -0.00017 -0.00017 0.0 0.00017 0.00017 -0.0 -0.00017 + Force Force Force Force Force Force Force +benchmark 0.00013 -0.0 0.00013 -0.00013 0.0 0.0 0.0 +test 0.00017 0.0 0.00017 -0.00017 -0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 -0.00013 -0.00013 0.0 +test 0.0 0.0 0.0 0.0 -0.00017 -0.00017 0.0 + Force Force Force Force Force Force Force +benchmark 0.00013 0.00013 -0.0 -0.00013 0.00013 -0.0 0.00013 +test 0.00017 0.00017 -0.0 -0.00017 0.00017 0.0 0.00017 + Force Force Force Force Force Force Force +benchmark -0.00013 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.00017 -0.0 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress Stress +benchmark Ti -31.1622 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 +test Ti -31.1619 0.0 0.0 -31.1619 0.0 -71.7248 -31.1619 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 0.0 +test 0.0 0.0 -31.1619 0.0 -71.7248 -31.1619 0.0 + Stress Stress Stress Stress Total Total Total Total Total +benchmark 0.0 -31.1622 0.0 -71.7248 6.61 6.61 6.61 6.61 2.78 +test 0.0 -31.1619 0.0 -71.7248 6.61 6.61 6.61 6.61 2.78 + Total d d d d d d f f f f f f k +benchmark 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 +test 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 + k k k k k p p p p p p s s +benchmark -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 +test -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 + s s s s +benchmark 1.86 1.86 0.17 0.17 +test 1.86 1.86 0.17 0.17 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename TiO2-geom-4-reuse.param .param) 2> test.err.141216.inp=TiO2-geom-4-reuse.param >&2 && mv $(basename TiO2-geom-4-reuse.param .param).castep test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy Force +benchmark -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602549 0.05955 +test -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602444 0.06003 + Force Force Force Force Force Force Force +benchmark 0.05955 -0.0 -0.05955 -0.05955 0.0 0.05955 -0.05955 +test 0.06003 0.0 -0.06003 -0.06003 0.0 0.06003 -0.06003 + Force Force Force Force Force Force Force +benchmark -0.0 -0.05955 0.05955 0.0 0.0 0.0 0.0 +test -0.0 -0.06003 0.06003 0.0 0.0 0.0 0.0 + Force Force Force FreeEnergy Identity_Diff Identity_Diff +benchmark 0.0 0.0 0.0 -2296.09602549 0.0 0.0 +test 0.0 0.0 0.0 -2296.09602444 0.0 0.0 + Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species +benchmark 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O +test 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O + Species Species Species Species Species Total Total Total Total Total +benchmark O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 +test O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 + Total d d d d d d f f f f f f p p +benchmark 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 +test 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 + p p p p s s s s s s +benchmark 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 +test 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-3.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-3.1.param >&2 && mv $(basename Si2-phonon-cont-from-3.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 +test -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 +test 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 +test -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.931 416.931 466.401 466.401 106.508 106.508 380.478 +test 416.931 416.931 466.401 466.401 106.508 106.508 380.478 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.054 499.774 499.774 210.227 210.227 360.175 360.175 +test 416.054 499.774 499.774 210.227 210.227 360.175 360.175 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.736 468.736 Si Si Si Si Si 4.0 4.0 +test 468.736 468.736 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-4.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-4.1.param >&2 && mv $(basename Si2-phonon-cont-from-4.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born Born +benchmark -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 +test -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 + Born Born Born Born Born Born Born Born +benchmark -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 +test -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 + Born Born Charge Charge Force Force Force Force Force Force +benchmark 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 +test 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 523.051 523.051 523.051 151.996 151.996 416.927 416.927 +test 523.051 523.051 523.051 151.996 151.996 416.927 416.927 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 466.38 466.38 106.293 106.293 380.395 416.236 499.767 +test 466.38 466.38 106.293 106.293 380.395 416.236 499.767 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 499.767 210.26 210.26 360.167 360.167 468.719 468.719 +test 499.767 210.26 210.26 360.167 360.167 468.719 468.719 + Pseudo Species Species Species Species Total Total d d f f ir +benchmark Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 +test Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir p p q q q q q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 +test 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 + q q q q s s +benchmark 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-5.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.0.param >&2 && mv $(basename Si2-phonon-cont-from-5.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 +test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 +test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 +test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 +test 468.755 468.755 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-5.5.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.5.param >&2 && mv $(basename Si2-phonon-cont-from-5.5.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 +test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 +test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 +test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 +test 468.755 468.755 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-6.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.0.param >&2 && mv $(basename Si2-phonon-cont-from-6.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 +test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 +test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 +test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 +test 468.749 468.749 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-cont-from-6.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.1.param >&2 && mv $(basename Si2-phonon-cont-from-6.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 +test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 +test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 +test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 +test 468.749 468.749 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename test.param .param) -dryrun 2> test.err.141216.inp=test.param.args=-dryrun >&2 && mv $(basename test.param .param).castep test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -102.1518 Si +test 0.0 -102.1518 Si + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename test2.param .param) -dryrun 2> test.err.141216.inp=test2.param.args=-dryrun >&2 && mv $(basename test2.param .param).castep test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -102.1518 Si +test 0.0 -102.1518 Si + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename test2b.param .param) -dryrun 2> test.err.141216.inp=test2b.param.args=-dryrun >&2 && mv $(basename test2b.param .param).castep test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Inputs. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -102.1518 Si +test 0.0 -102.1518 Si + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-bandpar.param .param) 2> test.err.141216.inp=Si2-bandpar.param >&2 && mv $(basename Si2-bandpar.param .param).castep test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. +Passed. + Energy Force Force Force Force Force Force Identity_Diff +benchmark -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -215.12804997 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 + PS_Energy Pseudo +benchmark -101.58 Si +test -101.58 Si + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-bandpar-allbands.param .param) 2> test.err.141216.inp=Si8-bandpar-allbands.param >&2 && mv $(basename Si8-bandpar-allbands.param .param).castep test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Misc/Parallel. +Passed. + Energy Force Force Force Force Force Force Force Force Force +benchmark -864.3948225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -864.39482245 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 +test -0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Identity_Diff PS_Energy Pseudo +benchmark -0.0 -0.0 0.0 0.0 0.0 -102.1063 Si +test 0.0 -0.0 0.0 0.0 0.0 -102.1063 Si + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Al_PhonDOS.param .param) 2> test.err.141216.inp=Al_PhonDOS.param >&2 && mv $(basename Al_PhonDOS.param .param).castep test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Al-supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Al-supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Al-supercell. +Passed. + Energy Force Force Force FreeEnergy Identity_Diff PS_Energy +benchmark -56.34315102 0.0 0.0 0.0 -56.34611062 0.0 -52.2584 +test -56.34315101 0.0 0.0 0.0 -56.34611061 0.0 -52.2584 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 133.545 133.545 317.514 138.121 142.562 306.947 147.821 +test 133.542 133.542 317.513 138.118 142.559 306.945 147.817 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 167.595 288.205 158.98 184.17 275.022 168.111 178.694 +test 167.592 288.203 158.975 184.166 275.02 168.105 178.689 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 279.879 172.808 172.808 288.421 171.96 184.532 288.054 +test 279.877 172.801 172.801 288.419 171.954 184.526 288.052 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 165.762 207.112 279.356 155.717 211.242 280.908 144.594 +test 165.756 207.107 279.354 155.711 211.238 280.905 144.589 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 184.331 300.027 136.075 151.474 315.007 123.883 150.006 +test 184.328 300.025 136.072 151.471 315.006 123.88 150.004 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 298.643 128.406 167.87 281.58 145.01 181.155 267.409 +test 298.642 128.402 167.867 281.578 145.006 181.151 267.407 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 161.367 178.632 269.88 174.973 187.443 283.493 173.382 +test 161.361 178.627 269.878 174.966 187.438 283.491 173.376 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 211.34 276.456 163.572 230.632 268.485 150.805 210.107 +test 211.335 276.453 163.567 230.629 268.482 150.8 210.104 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 285.633 140.687 174.376 302.339 114.124 184.171 268.227 +test 285.63 140.683 174.373 302.337 114.12 184.168 268.225 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 122.679 190.403 260.972 166.92 202.245 275.807 178.38 +test 122.675 190.4 260.97 166.915 202.241 275.805 178.374 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 220.077 268.208 177.931 242.709 252.965 165.82 228.62 +test 220.073 268.206 177.925 242.705 252.962 165.815 228.617 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 267.257 153.257 198.37 283.399 132.728 191.162 292.371 +test 267.254 153.253 198.367 283.397 132.724 191.159 292.369 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 138.944 209.956 276.106 155.895 210.767 269.874 130.256 +test 138.94 209.953 276.104 155.891 210.763 269.872 130.252 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 221.474 268.863 122.726 122.726 291.791 124.64 129.814 +test 221.472 268.86 122.723 122.723 291.79 124.637 129.811 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 275.095 141.945 145.808 257.507 154.614 159.752 254.779 +test 275.093 141.942 145.805 257.506 154.609 159.748 254.778 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 164.103 164.103 268.26 157.564 238.906 265.41 145.432 +test 164.097 164.097 268.259 157.558 238.903 265.407 145.427 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 230.237 273.707 102.836 137.995 259.565 109.017 152.321 +test 230.234 273.704 102.833 137.992 259.564 109.014 152.318 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 243.245 132.841 158.309 240.859 152.733 242.799 260.402 +test 243.244 132.837 158.305 240.857 152.728 242.796 260.399 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 92.6707 159.183 235.177 101.965 101.965 242.429 100.742 +test 92.6676 159.181 235.175 101.962 101.962 242.428 100.74 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 112.008 222.368 125.31 127.828 212.22 143.439 143.439 +test 112.006 222.367 125.307 127.825 212.219 143.435 143.435 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 227.29 75.6045 116.03 202.275 90.1661 124.843 195.497 +test 227.289 75.6022 116.028 202.274 90.1636 124.841 195.496 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 72.9425 72.9425 173.426 76.7941 86.759 154.382 107.866 +test 72.9408 72.9408 173.425 76.7924 86.7572 154.381 107.863 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.866 165.962 48.0873 83.2479 137.173 38.011 38.011 +test 107.863 165.961 48.0858 83.2465 137.172 38.0101 38.0101 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 90.374 58.2135 58.2135 87.7998 -0.027226 -0.027226 -0.027226 +test 90.3735 58.2124 58.2124 87.7995 -0.027226 -0.027226 -0.027226 + Pseudo q q q q q q q q q +benchmark Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 +test Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 + q q q q q q q q q q +benchmark 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 +test 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 + q q q q q q q q q q +benchmark 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 +test 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 + q q q q q q q q q q +benchmark -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 +test -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 + q q q q q q q q q q +benchmark 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 +test 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 + q q q q q q q q q q +benchmark 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 +test 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 + q q q q q q q q q q +benchmark -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 +test -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 + q q q q q q q q q q +benchmark 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 +test 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 + q q q q q q q q q q +benchmark 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 +test 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 + q q q q q q q q q q +benchmark -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 +test -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 + q q q q q q q q q q +benchmark 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 +test 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 + q q q q q q q q q q +benchmark 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 +test 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 + q q q q q q q q q q +benchmark 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 +test 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 + q q q q q q q q q q +benchmark 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 +test 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 + q q q q q q q q q q +benchmark 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 +test 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 + q q q q q q q q q q +benchmark 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 +test 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 + q q q q q q q q q +benchmark 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 +test 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BC2N-Pmm2-Raman.param .param) 2> test.err.141216.inp=BC2N-Pmm2-Raman.param >&2 && mv $(basename BC2N-Pmm2-Raman.param .param).castep test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/BC2N-Raman + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/BC2N-Raman. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/BC2N-Raman. +Passed. + Born Born Born Born Born Born Born +benchmark 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 +test 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 +test 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 +test 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 +test 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 + Born Charge Charge Charge Charge Energy Force Force +benchmark -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 +test -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 +test 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 + Force Force Force Identity_Diff Identity_Diff Identity_Diff +benchmark 0.0 0.0 -0.00176 0.0 0.0 0.0 +test 0.0 0.0 -0.00176 0.0 0.0 0.0 + Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy PS_Energy +benchmark 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 +test 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.049572 -0.04047 -0.028618 711.648 716.049 746.86 952.537 +test -0.049572 -0.04047 -0.028618 711.647 716.049 746.86 952.537 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 +test 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 0.461853 711.648 716.049 746.86 952.537 1156.02 1161.62 +test 0.461851 711.647 716.049 746.86 952.537 1156.02 1161.62 + Phonon Phonon Phonon Pseudo Pseudo Pseudo Raman Raman +benchmark 1179.35 1204.94 1362.22 B C N 0.0 0.0 +test 1179.35 1204.94 1362.23 B C N 0.0 0.0 + Raman Raman Raman Raman Raman Raman Raman +benchmark 0.0 20.9889 1.72378 1.50062 0.0154863 19.8209 0.0199432 +test 0.0 20.9516 1.71742 1.55319 0.0 19.8199 0.0 + Raman Raman Raman Species Species Species Species Species +benchmark 16.182 1.84546 54.5364 B C C N B +test 16.0271 1.84357 54.5858 B C C N B + Species Species Species Total Total Total Total d d d d f +benchmark C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 +test C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 + f f f ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.48448 0.04014 0.710538 +test 0.0 0.0 0.0 0.0 0.0 0.0 4.48447 0.04014 0.710546 + ir ir ir ir ir ir ir +benchmark 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 +test 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 4.48448 0.04014 0.710538 2.70787 1.25534 +test 0.0 0.0 4.48447 0.04014 0.710546 2.70787 1.25534 + ir ir ir ir p p p p q q q +benchmark 8.13112 6.94243 0.262452 9.48231 1.95 2.72 3.19 3.88 0.0 0.0 0.0 +test 8.13112 6.94243 0.262453 9.4823 1.95 2.72 3.19 3.88 0.0 0.0 0.0 + q q q s s s s +benchmark 0.0 0.0 0.0 0.6 1.09 1.1 1.48 +test 0.0 0.0 0.0 0.6 1.09 1.1 1.48 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename CV-PhonDOS-111.param .param) 2> test.err.141216.inp=CV-PhonDOS-111.param >&2 && mv $(basename CV-PhonDOS-111.param .param).castep test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/CV-realspace + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/CV-realspace. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/CV-realspace. +Passed. + Energy Force Force Force Force Force Force FreeEnergy +benchmark -315.23938491 0.0 0.0 0.0 0.0 0.0 0.0 -315.25220721 +test -315.2393169 0.0 0.0 0.0 0.0 0.0 0.0 -315.25213924 + Identity_Diff Identity_Diff PS_Energy PS_Energy Phonon Phonon +benchmark 0.0 0.0 -144.3307 -153.6437 -5199.07 -5199.07 +test 0.0 0.0 -144.3307 -153.6437 -5199.1 -5199.1 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -5199.07 -1885.92 -1885.92 -1885.92 -4989.22 -4989.22 -4989.22 +test -5199.1 -1885.88 -1885.88 -1885.88 -4989.25 -4989.25 -4989.25 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2386.36 -2386.36 -2386.36 -5153.38 -5153.38 -5153.38 -2007.42 +test -2386.32 -2386.32 -2386.32 -5153.41 -5153.41 -5153.41 -2007.37 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2007.42 -2007.42 -5056.52 -5056.52 -5056.52 -2240.25 -2240.25 +test -2007.37 -2007.37 -5056.54 -5056.54 -5056.54 -2240.21 -2240.21 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2240.25 -5054.44 -5054.44 -5054.44 -2244.93 -2244.93 -2244.93 +test -2240.21 -5054.47 -5054.47 -5054.47 -2244.89 -2244.89 -2244.89 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -4998.02 -4998.02 -4998.02 -2367.89 -2367.89 -2367.89 -5322.97 +test -4998.04 -4998.04 -4998.04 -2367.86 -2367.86 -2367.86 -5322.98 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -5322.97 -5322.97 -1501.01 -1501.01 -1501.01 -5470.05 -5470.05 +test -5322.98 -5322.98 -1501.0 -1501.0 -1501.0 -5470.07 -5470.07 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -5470.05 -815.831 -815.831 -815.831 -5000.23 -5000.23 -5000.23 +test -5470.07 -815.788 -815.788 -815.788 -5000.26 -5000.26 -5000.26 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2363.2 -2363.2 -2363.2 -5093.55 -5093.55 -5093.55 -2154.71 +test -2363.16 -2363.16 -2363.16 -5093.58 -5093.58 -5093.58 -2154.66 + Phonon Phonon Pseudo Pseudo q q q q q +benchmark -2154.71 -2154.71 C V -0.375 -0.125 -0.125 -0.375 0.375 +test -2154.66 -2154.66 C V -0.375 -0.125 -0.125 -0.375 0.375 + q q q q q q q q q q +benchmark 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 +test 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 + q q q q q q q q q q +benchmark 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 +test 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 + q q q q q +benchmark 0.125 -0.375 0.375 0.375 0.375 +test 0.125 -0.375 0.375 0.375 0.375 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fe-sc-small.param .param) 2> test.err.141216.inp=Fe-sc-small.param >&2 && mv $(basename Fe-sc-small.param .param).castep test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Fe-supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Fe-supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Fe-supercell. +Passed. + AbsSpin AbsSpin AbsSpin AbsSpin Charge Energy Energy +benchmark 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 +test 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 + Energy Energy Force Force Force Force +benchmark -1732.14781864 -1732.14781864 0.04481 0.0 0.0 -0.04481 +test -1732.14781864 -1732.14781864 0.04481 -0.0 -0.0 -0.04481 + Force Force Force Force Force Force Force +benchmark -0.0 -0.0 -0.04481 0.0 0.0 0.04481 -0.0 +test 0.0 0.0 -0.04481 0.0 -0.0 0.04481 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 +test -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 + Identity_Diff Ion PS_Energy Phonon Phonon Phonon Phonon +benchmark 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 +test 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 74.328 74.328 143.591 143.591 143.591 203.068 203.068 +test 74.328 74.328 143.591 143.591 143.591 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 248.706 248.706 248.706 277.396 277.396 277.396 +test 203.068 248.706 248.706 248.706 277.396 277.396 277.396 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 287.181 287.181 287.181 276.966 276.966 276.966 251.141 +test 287.181 287.181 287.181 276.966 276.966 276.966 251.141 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 251.141 251.141 222.735 222.735 222.735 206.042 206.042 +test 251.141 251.141 222.735 222.735 222.735 206.042 206.042 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 206.042 203.068 203.068 203.068 200.049 200.049 200.049 +test 206.042 203.068 203.068 203.068 200.049 200.049 200.049 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 +test 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 +test 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 +test 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 +test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 +test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 +test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 217.429 217.429 217.429 248.706 248.706 248.706 276.467 +test 217.429 217.429 217.429 248.706 248.706 248.706 276.467 + Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark 276.467 276.467 287.181 287.181 287.181 Fe Fe +test 276.467 276.467 287.181 287.181 287.181 Fe Fe + Spin Spin Spin Spin Spin Total d f p q +benchmark 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 +test 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 + q q q q q q q q q q +benchmark 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 +test 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 + q q q q q q q q q q +benchmark 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 +test 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 + q q q q q q q q q q +benchmark -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 +test -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 + q q q q q q q q q q +benchmark 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 +test 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 + q q q q q q q q q q +benchmark 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 +test 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 + q q q q q q q q q q +benchmark 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 +test 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 + q q q q q q q q q q +benchmark 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 +test 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 + q q q q q q q q q q +benchmark 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 +test 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 + q q q q q q q q q q +benchmark 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 +test 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 + q q s +benchmark -0.5 0.5 0.65 +test -0.5 0.5 0.65 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename h2o-vib-rb.param .param) 2> test.err.141216.inp=h2o-vib-rb.param >&2 && mv $(basename h2o-vib-rb.param .param).castep test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/H2O-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/H2O-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/H2O-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 0.11577 -0.2679 0.0 -0.09504 0.01181 0.0 -0.0 +test 0.11577 -0.2679 -0.0 -0.09504 0.01181 -0.0 0.0 + Born Born Born Born Born Born Born +benchmark -0.0 0.3362 0.11577 0.2679 -0.0 0.09504 0.01181 +test 0.0 0.3362 0.11577 0.2679 0.0 0.09504 0.01181 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 -0.0 0.3362 -0.5322 -0.0 -0.0 +test -0.0 -0.0 0.0 0.3362 -0.5322 -0.0 0.0 + Born Born Born Born Born Born Charge Charge +benchmark -0.0 -0.56691 -0.0 -0.0 0.0 -2.27609 0.56 0.56 +test -0.0 -0.56691 0.0 0.0 -0.0 -2.27609 0.56 0.56 + Charge Energy Force Force Force Force Force +benchmark -1.12 -461.03685123 -0.00068 -0.00032 0.0 0.00067 -0.00032 +test -1.12 -461.03685123 -0.00067 -0.00032 -0.0 0.00067 -0.00032 + Force Force Force Force Identity_Diff Identity_Diff Ion +benchmark -0.0 0.0 0.00064 0.0 0.0 0.0 1.0 +test -0.0 0.0 0.00064 0.0 0.0 0.0 1.0 + Ion Ion Ion Ion Ion PS_Energy PS_Energy Permittivity Permittivity +benchmark 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 -0.0 +test 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 1.35632 0.0 -0.0 -0.0 +test 0.0 1.35632 0.0 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 1.53512 0.0 0.0 1.55864 0.0 +test 1.53512 -0.0 0.0 1.55864 -0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 0.0 2.2195 -0.0 0.0 +test 0.0 -0.0 2.2195 0.0 -0.0 + Permittivity Phonon Phonon Phonon Phonon Phonon +benchmark 2.2195 -515.512 -444.762 -166.251 42.631 52.0553 +test 2.2195 -515.513 -444.763 -166.252 42.6253 52.0521 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 94.1429 1600.83 3716.42 3813.47 -515.512 -473.288 -169.31 +test 94.1397 1600.83 3716.42 3813.47 -515.513 -473.287 -169.311 + Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.060493 -0.057888 -0.038184 1599.09 3716.04 3812.85 +test -0.060493 -0.057888 -0.038185 1599.09 3716.04 3812.85 + Polarisability Polarisability Polarisability Polarisability +benchmark 2.00792 -0.0 -0.0 2.00966 +test 2.00792 0.0 0.0 2.00966 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 -0.0 -0.0 3.01808 +test 0.0 0.0 0.0 3.01808 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.15074 0.0 +test -0.0 0.0 3.15074 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark -0.0 0.0 6.87802 -0.0 +test 0.0 -0.0 6.87802 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 6.87802 H O H H O +test -0.0 6.87802 H O H H O + Species Species Species Total Total Total d d d f f f +benchmark H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 +test H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 + ir ir ir ir ir ir ir +benchmark 0.694345 0.149186 0.0 0.0 0.0 0.0 0.0 +test 0.694344 0.149186 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir p p p q q q q q +benchmark 0.0 0.684672 0.695214 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.684672 0.695213 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 + q s s s +benchmark 0.0 0.44 0.44 1.89 +test 0.0 0.44 0.44 1.89 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename He-fcc-Phon.param .param) 2> test.err.141216.inp=He-fcc-Phon.param >&2 && mv $(basename He-fcc-Phon.param .param).castep test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/He-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/He-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/He-phonon. +Passed. + Born Born Born Born Born Born Born Born +benchmark 0.00873 0.0 0.0 0.0 0.00873 0.0 0.0 0.0 +test 0.00938 0.0 0.0 0.0 0.00938 0.0 0.0 0.0 + Born Charge Energy Force Force Force Identity_Diff Ion Ion +benchmark 0.00873 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 +test 0.00938 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 + PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -77.7855 -12.2652 -12.2652 -9.9385 95.4179 95.4179 159.45 +test -77.7855 -12.1891 -12.1891 -9.43079 95.4278 95.4278 159.457 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark 58.8133 58.8133 161.32 95.4597 131.162 131.162 He He +test 58.8292 58.8292 161.326 95.4768 131.175 131.175 He He + Species Total d f ir ir ir p q q q q q q +benchmark He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 +test He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 + q q q q q q s +benchmark 0.5 0.5 0.5 0.5 0.75 0.25 2.0 +test 0.5 0.5 0.5 0.5 0.75 0.25 2.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename MgCl2-phonon.param .param) 2> test.err.141216.inp=MgCl2-phonon.param >&2 && mv $(basename MgCl2-phonon.param .param).castep test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/MgCl2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/MgCl2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/MgCl2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 2.26574 -0.0 0.0 0.0 2.26574 0.0 0.0 +test 2.26574 0.0 0.0 0.0 2.26574 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.41338 -2.08459 0.0 0.0 -0.0 -2.08459 +test 0.0 1.41338 -2.08449 0.0 0.0 0.0 -2.08449 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 0.0 -0.6729 -2.08459 0.0 0.0 +test 0.0 0.0 0.0 -0.67288 -2.08449 0.0 0.0 + Born Born Born Born Born Born Charge Charge +benchmark -0.0 -2.08459 0.0 0.0 0.0 -0.6729 1.04 -0.52 +test 0.0 -2.08449 0.0 0.0 0.0 -0.67288 1.04 -0.52 + Charge Energy Force Force Force Force Force +benchmark -0.52 -856.57817611 0.0 0.0 0.0 0.0 0.0 +test -0.52 -856.57817611 0.0 0.0 0.0 -0.0 0.0 + Force Force Force Force Identity_Diff Identity_Diff Ion +benchmark -0.01685 -0.0 -0.0 0.01685 0.0 0.0 1.0 +test -0.01684 0.0 -0.0 0.01684 0.0 0.0 1.0 + Ion Ion Ion Ion Ion PS_Energy PS_Energy Phonon Phonon Phonon +benchmark 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.501 -32.501 26.5289 +test 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.4723 -32.4723 26.3392 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 156.691 156.691 227.79 246.065 246.065 337.258 -32.501 +test 156.685 156.685 227.796 246.064 246.064 337.27 -32.4723 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -32.501 26.7702 156.691 156.691 227.79 246.065 246.065 +test -32.4723 26.5832 156.685 156.685 227.796 246.064 246.064 + Phonon Pseudo Pseudo Species Species Species Species Species Species +benchmark 380.074 Cl Mg Mg Cl Cl Mg Cl Cl +test 380.084 Cl Mg Mg Cl Cl Mg Cl Cl + Total Total Total d d d f f f ir ir ir +benchmark 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 9.58089 9.58089 2.4842 0.0 0.0 +test 0.0 0.0 0.0 9.58061 9.58061 2.48415 0.0 0.0 + ir ir ir ir ir ir ir p p p +benchmark 0.0 0.0 0.0 0.0 9.58089 9.58089 2.4847 0.6 5.59 5.59 +test 0.0 0.0 0.0 0.0 9.58061 9.58061 2.48466 0.6 5.59 5.59 + q q q q q q s s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename NaI-O1-1114-PhonDisp.param .param) 2> test.err.141216.inp=NaI-O1-1114-PhonDisp.param >&2 && mv $(basename NaI-O1-1114-PhonDisp.param .param).castep test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/NaI-Supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/NaI-Supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/NaI-Supercell. +Passed. + Born Born Born Born Born Born Born +benchmark 1.19445 0.0 0.0 0.0 1.19445 0.0 0.0 +test 1.19444 0.0 0.0 0.0 1.19444 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.19445 -1.19445 0.0 0.0 0.0 -1.19445 +test 0.0 1.19444 -1.19444 0.0 0.0 0.0 -1.19444 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.19445 0.19 -0.19 -319.13888532 0.0 +test 0.0 0.0 0.0 -1.19444 0.19 -0.19 -319.13888532 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Phonon Phonon Phonon Phonon +benchmark 1.0 -307.9263 -5.0112 -0.016335 -0.016335 -0.015452 103.102 +test 1.0 -307.9263 -5.0112 -0.016336 -0.016336 -0.01631 103.098 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 103.102 165.813 3.07336 3.07336 7.26305 103.125 103.125 +test 103.098 165.81 3.07308 3.07308 7.26097 103.12 103.12 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 165.443 6.13056 6.13056 14.4662 103.193 103.193 164.379 +test 165.439 6.13 6.13 14.462 103.188 103.188 164.376 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 9.15527 9.15527 21.549 103.304 103.304 162.624 12.1312 +test 9.15443 9.15443 21.5428 103.3 103.3 162.621 12.1301 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 12.1312 28.4506 103.458 103.458 160.204 15.042 15.042 +test 12.1301 28.4423 103.453 103.453 160.201 15.0406 15.0406 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 35.108 103.65 103.65 157.157 17.8712 17.8712 41.456 +test 35.0978 103.645 103.645 157.154 17.8696 17.8696 41.4437 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 103.877 103.877 153.537 20.6024 20.6024 47.4241 104.135 +test 103.873 103.873 153.533 20.6006 20.6006 47.41 104.13 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 104.135 149.412 23.2191 23.2191 52.9347 104.418 104.418 +test 104.13 149.409 23.2171 23.2171 52.9187 104.413 104.413 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 144.874 25.7048 25.7048 57.8976 104.72 104.72 140.039 +test 144.87 25.7026 25.7026 57.8799 104.715 104.715 140.035 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 28.0431 28.0431 62.205 105.034 105.034 135.06 30.2181 +test 28.0408 28.0408 62.1858 105.028 105.028 135.056 30.2156 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 30.2181 65.7255 105.351 105.351 130.131 32.214 32.214 +test 30.2156 65.7049 105.346 105.346 130.127 32.2114 32.2114 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 68.3038 105.665 105.665 125.495 34.016 34.016 69.7815 +test 68.2821 105.659 105.659 125.49 34.0133 34.0133 69.7591 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 105.967 105.967 121.422 35.6098 35.6098 70.0578 106.248 +test 105.961 105.961 121.416 35.607 35.607 70.0352 106.242 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 106.248 118.16 36.9825 36.9825 69.1883 106.502 106.502 +test 106.242 118.152 36.9796 36.9796 69.1659 106.496 106.496 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 115.834 38.1226 38.1226 67.453 106.72 106.72 114.386 +test 115.825 38.1196 38.1196 67.4309 106.714 106.714 114.376 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 39.0201 39.0201 65.316 106.897 106.897 113.612 39.6671 +test 39.0171 39.0171 65.2943 106.891 106.891 113.6 39.664 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 39.6671 63.3038 107.027 107.027 113.264 40.0577 40.0577 +test 39.664 63.2823 107.021 107.021 113.251 40.0546 40.0546 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 61.8826 107.107 107.107 113.138 40.1883 40.1883 61.3711 +test 61.8612 107.101 107.101 113.124 40.1852 40.1852 61.3497 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.134 107.134 113.11 40.2651 40.6635 61.2262 106.964 +test 107.128 107.128 113.096 40.2619 40.6603 61.2049 106.958 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.238 113.054 40.4966 42.0379 60.7946 106.457 107.548 +test 107.232 113.04 40.493 42.0344 60.7737 106.451 107.541 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 112.889 40.8854 44.173 60.086 105.623 108.058 112.623 +test 112.875 40.8811 44.1689 60.0656 105.617 108.052 112.608 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 41.4351 46.8776 59.1158 104.479 108.765 112.268 42.1491 +test 41.43 46.8729 59.0962 104.472 108.759 112.253 42.143 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.9422 57.9048 103.045 109.667 111.838 43.0287 53.1602 +test 49.9369 57.8862 103.039 109.661 111.824 43.0216 53.1541 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 56.478 101.352 110.768 111.352 44.0703 54.8628 56.3364 +test 56.4604 101.345 110.762 111.338 44.0621 54.8465 56.3296 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 99.4336 110.825 112.087 45.262 53.088 59.2907 97.3336 +test 99.4269 110.811 112.081 45.2529 53.073 59.2832 97.3267 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 110.273 113.649 46.5789 51.1814 61.8603 95.1045 109.71 +test 110.26 113.643 46.569 51.1679 61.8521 95.0974 109.698 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 115.489 47.9765 49.1685 63.906 92.8124 109.149 117.64 +test 115.484 47.966 49.1565 63.8972 92.8052 109.136 117.634 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 47.071 49.383 65.3211 90.5432 108.597 120.12 44.9056 +test 47.0604 49.372 65.3119 90.5358 108.585 120.114 44.8965 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 50.6887 66.0386 88.4108 108.062 122.924 42.6842 51.7383 +test 50.6775 66.0291 88.4033 108.051 122.918 42.6765 51.727 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 66.0326 86.5647 107.549 126.02 40.4137 52.3345 65.3122 +test 66.023 86.5571 107.539 126.015 40.4074 52.3233 65.3026 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 85.1866 107.061 129.352 38.0967 52.2717 63.9108 84.4569 +test 85.1789 107.051 129.347 38.0917 52.2608 63.9013 84.4491 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 106.598 132.85 35.7324 51.4061 61.8753 84.4864 106.162 +test 106.589 132.845 35.7287 51.3955 61.866 84.4787 106.154 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 136.438 33.3181 49.7149 59.2581 85.2586 105.752 140.041 +test 136.433 33.3154 49.7048 59.2491 85.251 105.744 140.036 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 30.8497 47.288 56.1122 86.6406 105.368 143.589 28.3231 +test 30.848 47.2783 56.1035 86.6333 105.361 143.585 28.3222 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 44.264 52.4888 88.4485 105.01 147.022 25.7351 40.7765 +test 44.2549 52.4807 88.4415 105.002 147.017 25.7348 40.7679 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 48.4371 90.5033 104.676 150.282 23.0837 36.9325 44.0037 +test 48.4295 90.4966 104.67 150.278 23.084 36.9246 43.9968 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 92.6545 104.37 153.323 20.369 32.812 39.2337 94.7819 +test 92.6482 104.363 153.319 20.3696 32.8049 39.2274 94.7759 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 104.09 156.102 17.5928 28.4749 34.1705 96.7903 103.841 +test 104.085 156.098 17.5937 28.4686 34.165 96.7847 103.835 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 158.582 14.7592 23.9669 28.8569 98.6043 103.623 160.733 +test 158.579 14.7601 23.9615 28.8523 98.599 103.618 160.73 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 11.8743 19.3249 23.3351 100.164 103.44 162.529 8.94589 +test 11.8752 19.3205 23.3313 100.159 103.435 162.525 8.94667 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 14.5803 17.6469 101.424 103.294 163.947 5.98347 9.76092 +test 14.5769 17.644 101.419 103.289 163.944 5.98403 9.75863 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 11.8339 102.348 103.188 164.972 2.99766 4.89255 5.93774 +test 11.832 102.344 103.184 164.969 2.99795 4.8914 5.93679 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 102.912 103.124 165.591 -0.016335 -0.016335 -0.015452 103.102 +test 102.908 103.119 165.588 -0.016336 -0.016336 -0.01631 103.098 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 103.102 165.813 -0.016335 -0.016335 -0.015452 103.102 103.102 +test 103.098 165.81 -0.016336 -0.016336 -0.01631 103.098 103.098 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 165.813 4.29375 4.29375 5.43126 102.986 102.986 165.64 +test 165.81 4.29336 4.29336 5.43097 102.981 102.981 165.636 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 8.56037 8.56037 10.8416 102.64 102.64 165.165 12.773 +test 8.55956 8.55956 10.841 102.635 102.635 165.162 12.7718 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 12.773 16.21 102.071 102.071 164.383 16.9057 16.9057 +test 12.7718 16.209 102.066 102.066 164.38 16.9039 16.9039 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 21.515 101.29 101.29 163.306 20.9334 20.9334 26.7347 +test 21.5137 101.284 101.284 163.303 20.9311 20.9311 26.7329 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 100.312 100.312 161.954 24.8324 24.8324 31.8459 99.1574 +test 100.306 100.306 161.95 24.8295 24.8295 31.8437 99.1514 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 99.1574 160.349 28.5804 28.5804 36.824 97.8494 97.8494 +test 99.1514 160.345 28.5769 28.5769 36.8213 97.8431 97.8431 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 158.522 32.1562 32.1562 41.6419 96.4155 96.4155 156.509 +test 158.518 32.152 32.152 41.6386 96.4088 96.4088 156.504 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 35.5394 35.5394 46.2689 94.8868 94.8868 154.351 38.7096 +test 35.5345 35.5345 46.265 94.8797 94.8797 154.346 38.7039 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 38.7096 50.6694 93.2983 93.2983 152.098 41.6452 41.6452 +test 38.7039 50.6648 93.2909 93.2909 152.093 41.6386 41.6386 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 54.801 91.6894 91.6894 149.808 44.3216 44.3216 58.6128 +test 54.7957 91.6817 91.6817 149.803 44.314 44.314 58.6069 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 90.1045 90.1045 147.548 46.709 46.709 62.0438 88.5942 +test 90.0966 90.0966 147.543 46.7006 46.7006 62.0372 88.5862 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 88.5942 145.397 48.7705 48.7705 65.0221 87.2162 87.2162 +test 88.5862 145.392 48.7612 48.7612 65.0149 87.2082 87.2082 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 143.44 50.4603 50.4603 67.4669 86.0353 86.0353 141.774 +test 143.435 50.4502 50.4502 67.4592 86.0275 86.0275 141.769 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 51.7253 51.7253 69.2943 85.121 85.121 140.494 52.5123 +test 51.7147 51.7147 69.286 85.1132 85.1132 140.489 52.5013 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 52.5123 70.4275 84.5391 84.5391 139.686 52.7799 52.7799 +test 52.5013 70.419 84.5315 84.5315 139.681 52.7688 52.7688 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 70.812 84.339 84.339 139.409 52.6528 52.7313 70.6225 +test 70.8033 84.3314 84.3314 139.404 52.6417 52.7201 70.6139 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 84.515 84.7854 139.135 52.2979 52.5922 70.1039 85.0309 +test 84.5073 84.7776 139.13 52.287 52.5809 70.0955 85.0231 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 86.0383 138.324 51.7839 52.381 69.3541 85.8534 87.9034 +test 86.0303 138.319 51.7732 52.3695 69.3458 85.8455 87.895 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 137.005 51.196 52.1214 68.4504 86.9345 90.1755 135.226 +test 137.0 51.1855 52.1097 68.4422 86.9264 90.1667 135.221 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 50.613 51.8369 67.4369 88.2195 92.6792 133.052 50.0957 +test 50.6028 51.825 67.4287 88.2113 92.6701 133.047 50.0858 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 51.5459 66.3397 89.6544 95.2719 130.56 49.6837 51.2605 +test 51.5338 66.3317 89.646 95.2625 130.555 49.6738 51.248 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 65.1809 91.1902 97.8376 127.837 49.3977 50.9866 63.985 +test 65.173 91.1817 97.8279 127.831 49.3877 50.9739 63.9774 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 92.7862 100.282 124.973 49.243 50.7272 62.7824 94.4111 +test 92.7776 100.272 124.967 49.2328 50.7143 62.7751 94.4025 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 102.53 122.061 49.2122 50.4848 61.6102 96.0422 104.519 +test 102.519 122.055 49.2016 50.4717 61.6034 96.0337 104.509 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 119.19 49.2859 50.2643 60.5132 97.6621 106.204 116.445 +test 119.183 49.2747 50.251 60.507 97.6539 106.194 116.438 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.4317 50.074 59.546 99.2489 107.548 113.91 49.6032 +test 49.4197 50.0606 59.5405 99.2411 107.538 113.902 49.5905 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.9253 58.7734 100.747 108.526 111.694 49.7429 49.83 +test 49.9117 58.7687 100.74 108.515 111.685 49.7295 49.8164 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 58.2671 101.986 109.119 110.008 49.7971 49.7971 58.0897 +test 58.263 101.98 109.108 109.998 49.7834 49.7834 58.0859 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 102.524 109.318 109.318 48.155 51.4885 57.6618 102.671 +test 102.518 109.307 109.307 48.1427 51.4736 57.658 102.666 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 108.88 109.794 46.6021 53.1842 56.4238 103.086 108.489 +test 108.87 109.782 46.5912 53.1681 56.4201 103.08 108.479 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 110.297 45.1721 54.5021 54.8358 103.695 108.148 110.812 +test 110.285 45.1626 54.4985 54.8185 103.689 108.14 110.799 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 43.892 52.0795 56.3931 104.407 107.861 111.32 42.7826 +test 43.8839 52.076 56.3748 104.401 107.853 111.307 42.7759 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.3733 57.8074 105.133 107.626 111.802 41.8592 46.6235 +test 49.3699 57.7882 105.127 107.619 111.789 41.8537 46.6202 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 59.0332 105.803 107.442 112.237 41.1324 44.0855 60.0306 +test 59.0133 105.797 107.434 112.223 41.1279 44.0823 60.0101 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 106.366 107.303 112.602 40.6091 42.019 60.7672 106.787 +test 106.359 107.297 112.588 40.6054 42.0159 60.7462 106.781 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.208 112.879 40.2936 40.6621 61.2189 107.046 107.152 +test 107.202 112.864 40.2904 40.659 61.1976 107.04 107.146 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 113.051 40.1883 40.1883 61.3711 107.134 107.134 113.11 +test 113.037 40.1852 40.1852 61.3497 107.128 107.128 113.096 + Pseudo Pseudo Species Species Species Species Total Total d d f +benchmark I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 +test I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 + f ir ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 +test 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 + ir ir ir ir ir ir ir ir +benchmark 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 +test 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 + ir ir p p q q q q q q q +benchmark 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 +test 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 + q q q q q q q q q q q +benchmark 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 +test 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 + q q q q q q q q q q q +benchmark 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 +test 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 + q q q q q q q q q q q +benchmark 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 +test 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 + q q q q q q q q q q q +benchmark 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 +test 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 + q q q q q q q q q q q +benchmark 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 +test 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 + q q q q q q q q q q q +benchmark 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 +test 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 + q q q q q q q q q q q +benchmark 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 +test 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 + q q q q q q q q q q q +benchmark 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 +test 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 + q q q q q q q q q q q +benchmark 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 +test 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 + q q q q q q q q q q q +benchmark 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 +test 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 + q q q q q q q q q q q +benchmark 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 +test 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 + q q q q q q q q q q q +benchmark 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 +test 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 + q q q q q q q q q q q +benchmark 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 +test 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 + q q q q q q q q q q q +benchmark 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 +test 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 + q q q q q q q q q q q +benchmark 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 +test 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 + q q q q q q q q q q q +benchmark 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 +test 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 + q q q q q q q q q q q +benchmark 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 +test 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 + q q q q q q q q q q q +benchmark 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 +test 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 + q q q q q q q q q q q +benchmark 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 +test 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 + q q q q q q q q q q q +benchmark 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 +test 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 + q q q q q q q q q q q +benchmark 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 +test 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 + q q q q q q q q q q q +benchmark 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 +test 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 + q q q q q q q q q q q +benchmark 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 +test 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 + q q q q q q q q q q q +benchmark 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 +test 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 + q q q q q q q q q q q +benchmark 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 +test 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 + s s +benchmark -0.04 1.78 +test -0.04 1.78 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename RbBr-ef-dm.param .param) 2> test.err.141216.inp=RbBr-ef-dm.param >&2 && mv $(basename RbBr-ef-dm.param .param).castep test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. +Passed. + Born Born Born Born Born Born Born +benchmark -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 +test -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 +test 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 +test 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 +test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 4.65239 -0.0 -0.0 0.0 2.63734 +test 4.65239 0.0 0.0 0.0 2.63734 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 -0.0 4.65239 -0.0 0.0 +test 0.0 0.0 4.65239 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 2.63734 -0.0 -0.0 4.65239 +test 0.0 2.63734 0.0 -0.0 4.65239 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 2.04245 2.04245 2.04245 103.175 103.175 103.175 -0.015552 +test 2.04232 2.04232 2.04232 103.175 103.175 103.175 -0.015552 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 +test -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 + Phonon Phonon Phonon Phonon Polarisability Polarisability +benchmark -0.015479 103.175 103.175 137.034 9.42603 0.0 +test -0.015483 103.175 103.175 137.034 9.42603 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 21.0265 -0.0 -0.0 +test 0.0 21.0265 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 9.42603 0.0 -0.0 +test 0.0 9.42603 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 21.0265 -0.0 0.0 0.0 +test 21.0265 -0.0 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability Pseudo +benchmark 9.42603 -0.0 -0.0 21.0265 Br +test 9.42603 0.0 -0.0 21.0265 Br + Pseudo Species Species Species Species Total Total d d f f +benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 +test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 +test 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 +test 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 + ir ir ir ir p p q q q q q q +benchmark 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 + q q q s s +benchmark 0.0 0.0 0.0 2.11 2.16 +test 0.0 0.0 0.0 2.11 2.16 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename RbBr-efield.param .param) 2> test.err.141216.inp=RbBr-efield.param >&2 && mv $(basename RbBr-efield.param .param).castep test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. +Passed. + Born Born Born Born Born Born Born +benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 +test -1.14061 0.0 0.0 0.0 -1.14061 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 +test 0.0 -1.14061 1.14061 0.0 0.0 0.0 1.14061 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 +test 0.0 0.0 0.0 1.14061 -0.69 0.69 -1031.72085871 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 +test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 4.65074 -0.0 0.0 0.0 2.63734 +test 4.65055 -0.0 -0.0 0.0 2.63734 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 -0.0 4.65074 -0.0 0.0 +test 0.0 -0.0 4.65055 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 2.63734 0.0 -0.0 4.65074 +test 0.0 2.63734 -0.0 -0.0 4.65055 + Polarisability Polarisability Polarisability Polarisability +benchmark 9.42602 0.0 0.0 21.017 +test 9.42602 0.0 0.0 21.0159 + Polarisability Polarisability Polarisability Polarisability +benchmark -0.0 0.0 0.0 9.42602 +test -0.0 -0.0 0.0 9.42602 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 -0.0 21.017 -0.0 +test 0.0 -0.0 21.0159 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 9.42602 0.0 +test 0.0 0.0 9.42602 -0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark -0.0 21.017 Br Rb Br Rb Br +test -0.0 21.0159 Br Rb Br Rb Br + Species Total Total d d f f p p s s +benchmark Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 +test Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename RbBr-ef.param .param) 2> test.err.141216.inp=RbBr-ef.param >&2 && mv $(basename RbBr-ef.param .param).castep test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/RbBr-efield. +Passed. + Born Born Born Born Born Born Born +benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 +test -1.14061 0.0 0.0 0.0 -1.14061 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 +test 0.0 -1.14061 1.14061 0.0 0.0 0.0 1.14061 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 +test 0.0 0.0 0.0 1.14061 -0.69 0.69 -1031.72085871 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 +test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 4.65074 0.0 0.0 0.0 2.63734 +test 4.65055 0.0 0.0 0.0 2.63734 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 4.65074 -0.0 0.0 +test 0.0 0.0 4.65055 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 2.63734 0.0 -0.0 4.65074 +test 0.0 2.63734 0.0 0.0 4.65055 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 2.50804 2.50804 2.50804 103.165 103.165 103.165 -0.015552 +test 2.31595 2.31595 2.31595 103.169 103.169 103.169 -0.015552 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.015552 -0.015552 103.165 103.165 103.165 -0.015552 -0.015552 +test -0.015552 -0.015552 103.169 103.169 103.169 -0.015552 -0.015552 + Phonon Phonon Phonon Phonon Polarisability Polarisability +benchmark -0.01544 103.165 103.165 136.997 9.42602 0.0 +test -0.015442 103.169 103.169 137.0 9.42602 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 21.017 0.0 0.0 +test 0.0 21.0159 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 9.42602 0.0 0.0 +test 0.0 9.42602 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 21.017 -0.0 0.0 0.0 +test 21.0159 0.0 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability Pseudo +benchmark 9.42602 0.0 -0.0 21.017 Br +test 9.42602 0.0 0.0 21.0159 Br + Pseudo Species Species Species Species Total Total d d f f +benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 +test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.726831 0.726831 0.726831 0.0 +test 0.0 0.0 0.0 0.726826 0.726826 0.726826 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.726831 0.726831 0.726831 0.0 0.0 +test 0.0 0.0 0.726826 0.726826 0.726826 0.0 0.0 + ir ir ir ir p p q q q q q q +benchmark 0.0 0.726831 0.726831 0.726831 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.726826 0.726826 0.726826 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 + q q q s s +benchmark 0.0 0.0 0.0 2.11 2.16 +test 0.0 0.0 0.0 2.11 2.16 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename NH3-TS-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-TS-PhonGamma-400.param >&2 && mv $(basename NH3-TS-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. +Passed. + Born Born Born Born Born Born Born +benchmark 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 +test 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 + Born Born Born Born Born Born Born +benchmark -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 +test -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 + Born Born Born Born Born Born Born +benchmark -0.16777 0.00022 -0.09965 0.24589 0.24589 0.00022 0.09965 +test -0.16777 0.00022 -0.09965 0.24589 0.24589 0.00022 0.09965 + Born Born Born Born Born Born Born +benchmark -0.00899 0.16169 -0.0263 0.16777 0.01988 0.39822 0.39822 +test -0.00899 0.16169 -0.0263 0.16777 0.01988 0.39822 0.39822 + Born Born Born Born Born Born Born +benchmark 0.16777 0.01988 0.09965 0.24589 0.00022 -0.0263 -0.00899 +test 0.16777 0.01988 0.09965 0.24589 0.00022 -0.0263 -0.00899 + Born Born Born Born Born Born Born +benchmark 0.16169 0.39822 0.16777 -0.01988 0.09965 0.24589 -0.00022 +test 0.16169 0.39822 0.16777 -0.01988 0.09965 0.24589 -0.00022 + Born Born Born Born Born Born Born +benchmark 0.0263 0.00899 0.16169 0.39822 -0.16777 -0.01988 -0.09965 +test 0.0263 0.00899 0.16169 0.39822 -0.16777 -0.01988 -0.09965 + Born Born Born Born Born Born Born +benchmark 0.24589 0.00022 0.0263 -0.00899 0.16169 0.16169 0.0263 +test 0.24589 0.00022 0.0263 -0.00899 0.16169 0.16169 0.0263 + Born Born Born Born Born Born Born +benchmark 0.00899 -0.01988 0.39822 0.16777 -0.00022 0.09965 0.24589 +test 0.00899 -0.01988 0.39822 0.16777 -0.00022 0.09965 0.24589 + Born Born Born Born Born Born Born +benchmark 0.24589 -0.00022 -0.09965 0.00899 0.16169 -0.0263 -0.16777 +test 0.24589 -0.00022 -0.09965 0.00899 0.16169 -0.0263 -0.16777 + Born Born Born Born Born Born Born +benchmark 0.01988 0.39822 0.39822 -0.16777 0.01988 -0.09965 0.24589 +test 0.01988 0.39822 0.39822 -0.16777 0.01988 -0.09965 0.24589 + Born Born Born Born Born Born Born +benchmark -0.00022 -0.0263 0.00899 0.16169 0.24589 -0.00022 0.09965 +test -0.00022 -0.0263 0.00899 0.16169 0.24589 -0.00022 0.09965 + Born Born Born Born Born Born Born +benchmark 0.00899 0.16169 0.0263 0.16777 -0.01988 0.39822 0.16169 +test 0.00899 0.16169 0.0263 0.16777 -0.01988 0.39822 0.16169 + Born Born Born Born Born Born Born +benchmark -0.0263 0.00899 0.01988 0.39822 -0.16777 -0.00022 -0.09965 +test -0.0263 0.00899 0.01988 0.39822 -0.16777 -0.00022 -0.09965 + Born Born Born Born Born Born Born +benchmark 0.24589 0.16169 -0.0263 -0.00899 0.01988 0.39822 0.16777 +test 0.24589 0.16169 -0.0263 -0.00899 0.01988 0.39822 0.16777 + Born Born Born Born Born Born Born +benchmark 0.00022 0.09965 0.24589 -0.8058 0.01753 0.02439 0.02439 +test 0.00022 0.09965 0.24589 -0.8058 0.01753 0.02439 0.02439 + Born Born Born Born Born Born Born +benchmark -0.8058 0.01753 0.01753 0.02439 -0.8058 -0.8058 0.01753 +test -0.8058 0.01753 0.01753 0.02439 -0.8058 -0.8058 0.01753 + Born Born Born Born Born Born Born +benchmark -0.02439 0.02439 -0.8058 -0.01753 -0.01753 -0.02439 -0.8058 +test -0.02439 0.02439 -0.8058 -0.01753 -0.01753 -0.02439 -0.8058 + Born Born Born Born Born Born Born +benchmark -0.8058 -0.01753 -0.02439 -0.02439 -0.8058 0.01753 -0.01753 +test -0.8058 -0.01753 -0.02439 -0.02439 -0.8058 0.01753 -0.01753 + Born Born Born Born Born Born Born +benchmark 0.02439 -0.8058 -0.8058 -0.01753 0.02439 -0.02439 -0.8058 +test 0.02439 -0.8058 -0.8058 -0.01753 0.02439 -0.02439 -0.8058 + Born Born Born Born Charge 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0.00022 0.00044 0.00044 0.00256 +test 0.00044 -0.00256 0.00256 0.00022 0.00044 0.00044 0.00256 + Force Force Force Force Force Force Force +benchmark 0.00022 -0.00256 -0.00022 0.00044 0.00022 0.00044 0.00256 +test 0.00022 -0.00256 -0.00022 0.00044 0.00022 0.00044 0.00256 + Force Force Force Force Force Force Force +benchmark -0.00022 -0.00044 0.00256 -0.00074 -0.00074 -0.00074 0.00074 +test -0.00022 -0.00044 0.00256 -0.00074 -0.00074 -0.00074 0.00074 + Force Force Force Force Force Force Force +benchmark 0.00074 -0.00074 -0.00074 0.00074 0.00074 0.00074 -0.00074 +test 0.00074 -0.00074 -0.00074 0.00074 0.00074 0.00074 -0.00074 + Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion +benchmark 0.00074 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 +test 0.00074 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 + Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion +benchmark 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 +test 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 + Ion Ion Ion 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1568.94 1588.31 1588.31 1588.31 1634.02 +test 1109.12 1568.94 1568.94 1588.31 1588.31 1588.31 1634.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 +test 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 +test 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.071362 -0.071362 14.2327 152.759 152.759 175.76 202.808 +test -0.071362 -0.071362 14.2314 152.759 152.759 175.761 202.808 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 202.808 204.138 253.573 253.573 254.689 308.917 308.917 +test 202.808 204.138 253.573 253.573 254.688 308.921 308.921 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 309.396 356.273 357.989 357.989 419.497 419.497 482.478 +test 309.401 356.276 357.992 357.992 419.501 419.501 482.481 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 589.162 589.162 593.408 1091.37 1091.37 1105.83 1109.12 +test 589.164 589.164 593.41 1091.37 1091.37 1105.83 1109.12 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1568.94 1568.94 1588.31 1588.31 1589.57 1634.02 1634.02 +test 1568.94 1568.94 1588.31 1588.31 1589.57 1634.02 1634.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 +test 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H +test 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H + Pseudo Species Species Species Species Species Species Species Species +benchmark N H H H H H H H H +test N H H H H H H H H + Species Species Species Species Species Species Species Species +benchmark H H H H N N N N +test H H H H N N N N + Species Species Species Species Species Species Species Species +benchmark H H H H H H H H +test H H H H H H H H + Species Species Species Species Species Species Species Species Total +benchmark H H H H N N N N 0.63 +test H H H H N N N N 0.63 + Total Total Total Total Total Total Total Total Total Total Total +benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + Total Total Total Total d d d d d d d d d d d +benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + d d d d d f f f f f f f f f f f f +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.118271 0.118271 0.118271 0.126347 0.126347 0.126347 +test 0.0 0.118269 0.118269 0.118269 0.126343 0.126343 0.126343 + ir ir ir ir ir ir ir +benchmark 0.0739305 0.0739305 0.0739305 0.0 0.0 0.0 8.54167 +test 0.0739266 0.0739266 0.0739266 0.0 0.0 0.0 8.54168 + ir ir ir ir ir ir ir +benchmark 8.54167 8.54167 0.497343 0.497343 0.497343 4.28607 4.28607 +test 8.54168 8.54168 0.497344 0.497344 0.497344 4.28607 4.28607 + ir ir ir ir ir ir ir +benchmark 4.28607 0.0 0.0 0.0 0.54686 0.54686 0.54686 +test 4.28607 0.0 0.0 0.0 0.546861 0.546861 0.546861 + ir ir ir ir ir ir ir +benchmark 0.0139181 0.0139181 0.0139181 0.0 0.680046 0.680046 0.680046 +test 0.0139181 0.0139181 0.0139181 0.0 0.680047 0.680047 0.680047 + ir ir ir ir ir ir ir +benchmark 5.66755 5.66755 5.66755 0.0 0.0 9.73232 9.73232 +test 5.66755 5.66755 5.66755 0.0 0.0 9.73232 9.73232 + ir ir ir ir ir ir ir +benchmark 9.73232 0.0 0.0 0.0 0.0 0.0 0.0 +test 9.73232 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.118271 0.118271 0.0498101 0.126347 0.126347 0.0511362 0.0739305 +test 0.118269 0.118269 0.0498102 0.126343 0.126343 0.0511359 0.0739266 + ir ir ir ir ir ir ir +benchmark 0.0739305 0.0239224 0.0 0.0 0.0 8.54167 8.54167 +test 0.0739266 0.023921 0.0 0.0 0.0 8.54168 8.54168 + ir ir ir ir ir ir ir +benchmark 7.45579 0.497343 0.497343 1.0068 4.28607 4.28607 4.73404 +test 7.45579 0.497344 0.497344 1.00681 4.28607 4.28607 4.73405 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.54686 0.54686 0.590119 0.0139181 +test 0.0 0.0 0.0 0.546861 0.546861 0.59012 0.0139181 + ir ir ir ir ir ir ir +benchmark 0.0139181 0.0157586 0.0 0.680046 0.680046 0.54396 5.66755 +test 0.0139181 0.0157586 0.0 0.680047 0.680047 0.543961 5.66755 + ir ir ir ir ir ir ir +benchmark 5.66755 0.0 0.0 1.44522 9.73232 9.73232 14.3887 +test 5.66755 0.0 0.0 1.44522 9.73232 9.73232 14.3887 + p p p p p p p p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 + p p q q q q q q s s s s s s s +benchmark 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + s s s s s s s s s +benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 +test 0.63 0.63 0.63 0.63 0.63 1.7 1.7 1.7 1.7 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename NH3-D2-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-D2-PhonGamma-400.param >&2 && mv $(basename NH3-D2-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/SEDC. +Passed. + Born Born Born Born Born Born Born +benchmark 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 +test 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 + Born Born Born Born Born Born Born +benchmark -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 +test -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 + Born Born Born Born Born Born Born +benchmark -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 +test -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 + Born Born Born Born Born Born Born +benchmark -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 +test -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 + Born Born Born Born Born Born Born +benchmark 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 +test 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 + Born Born Born Born Born Born Born +benchmark 0.15789 0.39919 0.17126 -0.02215 0.1038 0.26137 -0.00364 +test 0.15789 0.39919 0.17126 -0.02215 0.1038 0.26137 -0.00364 + Born Born Born Born Born Born Born +benchmark 0.02571 0.00379 0.15789 0.39919 -0.17126 -0.02215 -0.1038 +test 0.02571 0.00379 0.15789 0.39919 -0.17126 -0.02215 -0.1038 + Born Born Born Born Born Born Born +benchmark 0.26137 0.00364 0.02571 -0.00379 0.15789 0.15789 0.02571 +test 0.26137 0.00364 0.02571 -0.00379 0.15789 0.15789 0.02571 + Born Born Born Born Born Born Born +benchmark 0.00379 -0.02215 0.39919 0.17126 -0.00364 0.1038 0.26137 +test 0.00379 -0.02215 0.39919 0.17126 -0.00364 0.1038 0.26137 + Born Born Born Born Born Born Born +benchmark 0.26137 -0.00364 -0.1038 0.00379 0.15789 -0.02571 -0.17126 +test 0.26137 -0.00364 -0.1038 0.00379 0.15789 -0.02571 -0.17126 + Born Born Born Born Born Born Born +benchmark 0.02215 0.39919 0.39919 -0.17126 0.02215 -0.1038 0.26137 +test 0.02215 0.39919 0.39919 -0.17126 0.02215 -0.1038 0.26137 + Born Born Born Born Born Born Born +benchmark -0.00364 -0.02571 0.00379 0.15789 0.26137 -0.00364 0.1038 +test -0.00364 -0.02571 0.00379 0.15789 0.26137 -0.00364 0.1038 + Born Born Born Born Born Born Born +benchmark 0.00379 0.15789 0.02571 0.17126 -0.02215 0.39919 0.15789 +test 0.00379 0.15789 0.02571 0.17126 -0.02215 0.39919 0.15789 + Born Born Born Born Born Born Born +benchmark -0.02571 0.00379 0.02215 0.39919 -0.17126 -0.00364 -0.1038 +test -0.02571 0.00379 0.02215 0.39919 -0.17126 -0.00364 -0.1038 + Born Born Born Born Born Born Born +benchmark 0.26137 0.15789 -0.02571 -0.00379 0.02215 0.39919 0.17126 +test 0.26137 0.15789 -0.02571 -0.00379 0.02215 0.39919 0.17126 + Born Born Born Born Born Born Born +benchmark 0.00364 0.1038 0.26137 -0.81846 0.02061 0.01978 0.01978 +test 0.00364 0.1038 0.26137 -0.81846 0.02061 0.01978 0.01978 + Born Born Born Born Born Born Born +benchmark -0.81846 0.02061 0.02061 0.01978 -0.81846 -0.81846 0.02061 +test -0.81846 0.02061 0.02061 0.01978 -0.81846 -0.81846 0.02061 + Born Born Born Born Born Born Born +benchmark -0.01978 0.01978 -0.81846 -0.02061 -0.02061 -0.01978 -0.81846 +test -0.01978 0.01978 -0.81846 -0.02061 -0.02061 -0.01978 -0.81846 + Born Born Born Born Born Born Born +benchmark -0.81846 -0.02061 -0.01978 -0.01978 -0.81846 0.02061 -0.02061 +test -0.81846 -0.02061 -0.01978 -0.01978 -0.81846 0.02061 -0.02061 + Born Born Born Born Born Born Born +benchmark 0.01978 -0.81846 -0.81846 -0.02061 0.01978 -0.01978 -0.81846 +test 0.01978 -0.81846 -0.81846 -0.02061 0.01978 -0.01978 -0.81846 + Born Born Born Born Charge Charge Charge Charge Charge +benchmark -0.02061 0.02061 -0.01978 -0.81846 0.37 0.37 0.37 0.37 0.37 +test -0.02061 0.02061 -0.01978 -0.81846 0.37 0.37 0.37 0.37 0.37 + Charge Charge Charge Charge Charge Charge Charge Charge Charge Charge +benchmark 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 +test 0.37 0.37 0.37 0.37 0.37 0.37 0.37 -1.12 -1.12 -1.12 + Charge Energy Force Force Force Force Force +benchmark -1.12 -1267.6045184 0.0002 5e-05 -3e-05 5e-05 -3e-05 +test -1.12 -1267.6045369 0.0002 5e-05 -3e-05 5e-05 -3e-05 + Force Force Force Force Force Force Force +benchmark 0.0002 -0.0002 -5e-05 -3e-05 -3e-05 -0.0002 -5e-05 +test 0.0002 -0.0002 -5e-05 -3e-05 -3e-05 -0.0002 -5e-05 + Force Force Force Force Force Force Force +benchmark 3e-05 0.0002 -5e-05 -3e-05 0.0002 5e-05 -5e-05 +test 3e-05 0.0002 -5e-05 -3e-05 0.0002 5e-05 -5e-05 + Force Force Force Force Force Force Force +benchmark 3e-05 0.0002 -0.0002 5e-05 3e-05 3e-05 -0.0002 +test 3e-05 0.0002 -0.0002 5e-05 3e-05 3e-05 -0.0002 + Force Force Force Force Force Force Force +benchmark 5e-05 0.0002 -5e-05 3e-05 5e-05 3e-05 -0.0002 +test 5e-05 0.0002 -5e-05 3e-05 5e-05 3e-05 -0.0002 + Force Force Force Force Force Force Force +benchmark -5e-05 -3e-05 -0.0002 0.00047 0.00047 0.00047 -0.00047 +test -5e-05 -3e-05 -0.0002 0.00048 0.00048 0.00048 -0.00048 + Force Force Force Force Force Force Force +benchmark -0.00047 0.00047 0.00047 -0.00047 -0.00047 -0.00047 0.00047 +test -0.00048 0.00048 0.00048 -0.00048 -0.00048 -0.00048 0.00048 + Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion +benchmark -0.00047 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 +test -0.00048 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 + Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion +benchmark 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 +test 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 +test 5.0 6.0 7.0 8.0 9.0 10.0 11.0 12.0 1.0 2.0 3.0 4.0 -12.39 + PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -260.1361 -0.069416 -0.069416 -0.069416 132.603 132.603 176.203 +test -260.1361 -0.069416 -0.069416 -0.069416 132.603 132.603 176.206 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 181.645 181.645 181.645 239.891 239.891 239.891 317.344 +test 181.644 181.644 181.644 239.891 239.891 239.891 317.358 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 317.344 317.344 350.596 350.596 358.193 425.739 425.739 +test 317.358 317.358 350.607 350.607 358.204 425.749 425.749 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 425.739 586.83 586.83 586.83 1076.02 1076.02 1076.02 +test 425.749 586.836 586.836 586.836 1076.02 1076.02 1076.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1090.75 1565.88 1565.88 1580.6 1580.6 1580.6 1627.23 +test 1090.75 1565.88 1565.88 1580.61 1580.61 1580.61 1627.23 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1627.23 1627.23 3234.6 3242.56 3242.56 3242.56 3367.86 +test 1627.23 1627.23 3234.6 3242.57 3242.57 3242.57 3367.86 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 +test 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.069416 -0.069416 7.65593 132.603 132.603 176.203 181.645 +test -0.069416 -0.069416 7.65353 132.603 132.603 176.206 181.644 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 181.645 182.647 239.891 239.891 240.719 317.344 317.344 +test 181.644 182.647 239.891 239.891 240.719 317.358 317.358 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 317.529 350.596 350.596 358.193 425.739 425.739 484.185 +test 317.543 350.607 350.607 358.204 425.749 425.749 484.194 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 586.83 586.83 591.719 1076.02 1076.02 1090.75 1091.09 +test 586.836 586.836 591.725 1076.02 1076.02 1090.75 1091.09 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1565.88 1565.88 1580.6 1580.6 1581.84 1627.23 1627.23 +test 1565.88 1565.88 1580.61 1580.61 1581.84 1627.23 1627.23 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1627.23 3234.6 3242.56 3242.56 3243.27 3367.86 3367.86 +test 1627.24 3234.6 3242.57 3242.57 3243.27 3367.86 3367.86 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H +test 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H + Pseudo Species Species Species Species Species Species Species Species +benchmark N H H H H H H H H +test N H H H H H H H H + Species Species Species Species Species Species Species Species +benchmark H H H H N N N N +test H H H H N N N N + Species Species Species Species Species Species Species Species +benchmark H H H H H H H H +test H H H H H H H H + Species Species Species Species Species Species Species Species Total +benchmark H H H H N N N N 0.63 +test H H H H N N N N 0.63 + Total Total Total Total Total Total Total Total Total Total Total +benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + Total Total Total Total d d d d d d d d d d d +benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + d d d d d f f f f f f f f f f f f +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0761315 0.0761315 0.0761315 0.0849547 0.0849547 0.0849547 +test 0.0 0.0761267 0.0761267 0.0761267 0.0849525 0.0849525 0.0849525 + ir ir ir ir ir ir ir +benchmark 0.0291799 0.0291799 0.0291799 0.0 0.0 0.0 8.13833 +test 0.0291773 0.0291773 0.0291773 0.0 0.0 0.0 8.13835 + ir ir ir ir ir ir ir +benchmark 8.13833 8.13833 0.580334 0.580334 0.580334 4.42384 4.42384 +test 8.13835 8.13835 0.580335 0.580335 0.580335 4.42384 4.42384 + ir ir ir ir ir ir ir +benchmark 4.42384 0.0 0.0 0.0 0.533928 0.533928 0.533928 +test 4.42384 0.0 0.0 0.0 0.53393 0.53393 0.53393 + ir ir ir ir ir ir ir +benchmark 0.002678 0.002678 0.002678 0.0 0.731301 0.731301 0.731301 +test 0.002678 0.002678 0.002678 0.0 0.731304 0.731304 0.731304 + ir ir ir ir ir ir ir +benchmark 6.35746 6.35746 6.35746 0.0 0.0 10.3561 10.3561 +test 6.35744 6.35744 6.35744 0.0 0.0 10.3561 10.3561 + ir ir ir ir ir ir ir +benchmark 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 +test 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0761315 0.0761315 0.0354316 0.0849547 0.0849547 0.0376742 0.0291799 +test 0.0761267 0.0761267 0.0354304 0.0849525 0.0849525 0.0376747 0.0291773 + ir ir ir ir ir ir ir +benchmark 0.0291799 0.0095517 0.0 0.0 0.0 8.13833 8.13833 +test 0.0291773 0.0095507 0.0 0.0 0.0 8.13835 8.13835 + ir ir ir ir ir ir ir +benchmark 6.89192 0.580334 0.580334 1.13889 4.42384 4.42384 0.0 +test 6.89192 0.580335 0.580335 1.1389 4.42384 4.42384 0.0 + ir ir ir ir ir ir ir +benchmark 4.86824 0.0 0.0 0.533928 0.533928 0.57482 0.002678 +test 4.86824 0.0 0.0 0.53393 0.53393 0.574822 0.002678 + ir ir ir ir ir ir ir +benchmark 0.002678 0.0030141 0.0 0.731301 0.731301 0.580425 6.35746 +test 0.002678 0.0030141 0.0 0.731304 0.731304 0.580426 6.35744 + ir ir ir ir ir ir ir +benchmark 6.35746 0.0 0.0 1.71522 10.3561 10.3561 15.4647 +test 6.35744 0.0 0.0 1.71521 10.3561 10.3561 15.4647 + p p p p p p p p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 + p p q q q q q q s s s s s s s +benchmark 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + s s s s s s s s s +benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 +test 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Se-phon.param .param) 2> test.err.141216.inp=Se-phon.param >&2 && mv $(basename Se-phon.param .param).castep test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Se-fd + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Se-fd. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Se-fd. +Passed. + Charge Charge Charge Energy Energy Energy +benchmark 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 +test 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 + Energy Energy Energy Energy Force +benchmark -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 +test -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 + Force Force Force Force Force Force Force +benchmark -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 +test -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 + Force Force Force Force Force Force Force +benchmark 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 +test 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 + Force Force Force Force Force Force Force +benchmark 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 +test 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 + Force Force Force Force Force Force Force +benchmark 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 +test 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 + Force Force Force Force Force Force Force +benchmark -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 +test -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 + Force Force Force Force Force Force Force +benchmark -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 +test -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 + Force Force Force Force Force Force Force +benchmark -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 +test -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 + Force Force Force Force Force Force Force +benchmark 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 +test 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 + Force Force Force Force Force Force FreeEnergy +benchmark -0.00057 -0.00033 0.0 -0.0 0.00065 -0.0 -777.20314349 +test -0.00057 -0.00033 0.0 -0.0 0.00065 -0.0 -777.20314349 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 +test -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 + FreeEnergy Identity_Diff Ion Ion Ion PS_Energy Phonon Phonon +benchmark -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93605 -6.93605 +test -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93606 -6.93606 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 +test 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 +test -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 + Phonon Phonon Pseudo Species Species Species Total Total Total +benchmark 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 +test 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 + d d d f f f p p p q q q q q q s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 +test 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 + s s +benchmark 1.95 1.95 +test 1.95 1.95 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-Imma-PhonGamma-0.param .param) 2> test.err.141216.inp=Si-Imma-PhonGamma-0.param >&2 && mv $(basename Si-Imma-PhonGamma-0.param .param).castep test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-Imma + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-Imma. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-Imma. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 +test 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 + FreeEnergy Identity_Diff Ion Ion PS_Energy Phonon Phonon +benchmark -215.10206014 0.0 1.0 2.0 -101.863 -1.05448 -1.00384 +test -215.10206014 0.0 1.0 2.0 -101.863 -1.05585 -1.00416 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1.30943 145.227 393.454 419.361 -1.05448 -1.00384 1.30943 +test 1.30489 145.227 393.454 419.361 -1.05585 -1.00416 1.30489 + Phonon Phonon Phonon Pseudo Species Species Total Total d d +benchmark 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 +test 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 + f f p p q q q q q q s s +benchmark 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 +test 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-fd.param .param) 2> test.err.141216.inp=Si2-fd.param >&2 && mv $(basename Si2-fd.param .param).castep test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-fd + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-fd. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-fd. +Passed. + Born Born Born Born Born Born Born +benchmark -0.81382 0.0 0.0 0.0 -0.81382 0.0 0.0 +test -0.81386 0.0 0.0 0.0 -0.81386 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -0.81382 -0.81382 0.0 0.0 0.0 -0.81382 +test 0.0 -0.81386 -0.81386 0.0 0.0 0.0 -0.81386 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -0.81382 0.0 0.0 -213.69836855 0.0 +test 0.0 0.0 0.0 -0.81386 0.0 0.0 -213.69836855 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 +test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 -0.026685 494.61 494.61 494.61 -0.026685 +test -0.026685 -0.026685 -0.026685 494.606 494.606 494.606 -0.026685 + Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark -0.026685 59.5647 494.61 494.61 494.61 Si Si +test -0.026685 59.568 494.606 494.606 494.606 Si Si + Species Species Species Total Total d d f f ir ir ir ir +benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir ir p p q q q q q q s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 + s +benchmark 1.28 +test 1.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-interp.param .param) 2> test.err.141216.inp=Si2-interp.param >&2 && mv $(basename Si2-interp.param .param).castep test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-interp + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-interp. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-interp. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -214.69415661 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -214.69415661 0.0 0.0 0.0 -0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 544.3 544.3 544.3 22.8031 22.8031 43.5412 542.934 +test 544.3 544.3 544.3 22.8031 22.8031 43.5363 542.934 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 542.934 543.548 44.9571 44.9571 86.5804 538.876 538.876 +test 542.934 543.548 44.9582 44.9582 86.5715 538.876 538.876 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 541.242 65.8103 65.8103 128.627 532.256 532.256 537.244 +test 541.243 65.814 65.814 128.616 532.255 532.255 537.247 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 84.7163 84.7163 169.218 523.334 523.334 531.379 101.063 +test 84.7239 84.7239 169.206 523.333 523.333 531.383 101.074 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 101.063 207.94 512.545 512.545 523.486 114.33 114.33 +test 101.074 207.929 512.543 512.543 523.49 114.344 114.344 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 244.459 500.528 500.528 513.473 124.184 124.184 278.546 +test 244.45 500.525 500.525 513.476 124.195 124.195 278.54 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 488.118 488.118 501.34 130.595 130.595 310.101 476.278 +test 488.115 488.115 501.343 130.597 130.597 310.098 476.277 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 476.278 487.182 133.954 133.954 339.156 465.974 465.974 +test 476.277 487.184 133.943 133.943 339.155 465.978 465.978 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 471.152 135.095 135.095 365.856 453.406 458.034 458.034 +test 471.153 135.067 135.067 365.856 453.406 458.043 458.043 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 135.117 135.117 390.421 434.049 453.05 453.05 134.993 +test 135.075 135.075 390.421 434.049 453.063 453.063 134.946 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 134.993 413.088 413.088 451.354 451.354 136.25 143.605 +test 134.946 413.088 413.088 451.368 451.368 136.204 143.561 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 408.83 410.789 451.886 454.271 139.313 166.103 398.634 +test 408.827 410.788 451.9 454.288 139.271 166.065 398.624 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 404.203 453.584 460.53 143.284 195.038 385.478 394.779 +test 404.202 453.597 460.553 143.247 195.01 385.462 394.776 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 456.435 467.372 146.89 223.073 370.781 385.547 460.455 +test 456.447 467.4 146.859 223.059 370.761 385.538 460.465 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 473.712 148.925 242.427 355.216 382.058 465.636 479.267 +test 473.741 148.899 242.43 355.196 382.04 465.644 479.295 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 148.462 246.241 339.081 390.245 471.928 484.104 144.932 +test 148.44 246.26 339.061 390.219 471.936 484.128 144.915 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 235.183 322.33 409.216 479.223 488.504 138.142 215.444 +test 235.209 322.312 409.192 479.229 488.524 138.127 215.471 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 304.549 432.903 487.339 492.901 128.23 191.809 284.984 +test 304.534 432.885 487.343 492.916 128.218 191.834 284.971 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 456.778 496.023 497.785 115.605 166.8 262.686 478.602 +test 456.767 496.025 497.794 115.594 166.821 262.674 478.597 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 503.555 504.958 100.857 141.654 236.755 497.386 510.351 +test 503.56 504.959 100.847 141.67 236.743 497.385 510.353 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 513.781 84.6666 116.923 206.574 512.784 517.954 522.105 +test 513.781 84.6576 116.934 206.562 512.786 517.955 522.105 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 67.6961 92.767 171.955 524.811 525.8 529.548 50.4952 +test 67.6882 92.7732 171.944 524.814 525.801 529.548 50.4888 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 69.1376 133.168 533.111 533.682 535.754 33.4237 45.8969 +test 69.1404 133.158 533.111 533.684 535.754 33.4191 45.8976 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 90.8855 539.063 539.702 540.421 16.6155 22.8941 46.0961 +test 90.8783 539.063 539.703 540.421 16.613 22.894 46.0922 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 542.95 543.17 543.318 -0.026685 -0.026685 -0.026685 544.3 +test 542.949 543.17 543.318 -0.026685 -0.026685 -0.026685 544.3 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 544.3 544.3 17.8182 17.8182 44.5742 543.179 543.31 +test 544.3 544.3 17.8168 17.8168 44.5709 543.179 543.31 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 543.31 35.0771 35.0771 88.5845 539.789 540.426 540.426 +test 543.31 35.0747 35.0747 88.5782 539.79 540.426 540.426 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 51.241 51.241 131.501 534.062 535.893 535.893 65.8269 +test 51.238 51.238 131.492 534.065 535.892 535.892 65.824 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 65.8269 172.86 525.917 530.1 530.1 78.4424 78.4424 +test 65.824 172.85 525.922 530.099 530.099 78.4403 78.4403 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 212.293 515.293 523.547 523.547 88.8272 88.8272 249.547 +test 212.283 515.299 523.547 523.547 88.8265 88.8265 249.538 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 502.182 516.797 516.797 96.8898 96.8898 284.488 486.639 +test 502.189 516.796 516.796 96.8909 96.8909 284.481 486.647 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 510.414 510.414 102.718 102.718 317.09 468.78 504.91 +test 510.412 510.412 102.721 102.721 317.084 468.787 504.907 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 504.91 106.547 106.547 347.389 448.763 500.693 500.693 +test 504.907 106.552 106.552 347.386 448.769 500.691 500.691 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 108.676 108.676 375.355 426.845 498.054 498.054 109.354 +test 108.682 108.682 375.356 426.849 498.051 498.051 109.36 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 109.354 396.794 407.401 497.156 497.156 111.7 117.52 +test 109.36 396.8 407.4 497.153 497.153 111.706 117.528 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 394.76 406.592 496.056 496.643 118.236 138.288 388.843 +test 394.764 406.591 496.053 496.64 118.239 138.298 388.843 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 404.286 492.932 495.093 127.782 164.759 379.699 400.799 +test 404.283 492.93 495.093 127.782 164.772 379.693 400.793 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 488.262 492.491 139.124 191.23 368.725 396.549 482.701 +test 488.262 492.496 139.12 191.243 368.712 396.541 482.703 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 488.857 151.447 213.09 358.453 391.909 476.968 484.31 +test 488.868 151.437 213.103 358.432 391.896 476.975 484.327 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 164.426 226.022 352.526 387.036 471.798 479.142 178.068 +test 164.412 226.029 352.5 387.018 471.81 479.166 178.05 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 227.497 353.563 381.755 467.93 473.902 192.352 219.542 +test 227.495 353.536 381.733 467.949 473.93 192.332 219.53 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 360.032 375.594 466.041 469.408 206.704 206.704 368.171 +test 360.005 375.569 466.066 469.438 206.686 206.686 368.145 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 368.171 466.571 466.571 201.725 201.725 371.453 371.453 +test 368.145 466.6 466.6 201.705 201.705 371.429 371.429 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 465.906 465.906 188.509 188.509 379.923 379.923 463.943 +test 465.934 465.934 188.483 188.483 379.904 379.904 463.969 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 463.943 170.909 170.909 390.792 390.792 460.811 460.811 +test 463.969 170.876 170.876 390.779 390.779 460.834 460.834 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 153.263 153.263 401.504 401.504 456.875 456.875 139.986 +test 153.224 153.224 401.498 401.498 456.894 456.894 139.941 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 139.986 409.795 409.795 453.082 453.082 134.993 134.993 +test 139.941 409.793 409.793 453.098 453.098 134.946 134.946 + Phonon Phonon Phonon Phonon Pseudo Species Species Total +benchmark 413.088 413.088 451.354 451.354 Si Si Si 4.0 +test 413.088 413.088 451.368 451.368 Si Si Si 4.0 + Total d d f f p p q q q q q q +benchmark 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 +test 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 + q q q q q q q q q q q +benchmark 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 +test 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 + q q q q q q q q q q q +benchmark 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 +test 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 + q q q q q q q q q q q +benchmark 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 +test 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 + q q q q q q q q q q q +benchmark 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 +test 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 + q q q q q q q q q q q +benchmark 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 +test 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 + q q q q q q q q q q q +benchmark 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 +test 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 + q q q q q q q q q q q +benchmark 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 +test 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 + q q q q q q q q q q q +benchmark 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 +test 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 + q q q q q q q q q q q +benchmark 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 +test 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 + q q q q q q q q q q q +benchmark 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 +test 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 + q q q q q q q q q q q +benchmark 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 +test 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 + q q q q q q q q q q q +benchmark 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 +test 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 + q q q q q q q q q q q +benchmark 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 +test 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 + q q q q q q q q q q q +benchmark 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 +test 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 + q q q q q q q q s s +benchmark 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 +test 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phon-7bands + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01678 0.0 0.0 0.0 -1.01678 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01678 -1.01678 0.0 0.0 0.0 -1.01678 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01678 0.0 0.0 -215.12804997 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 66.9635 523.064 523.064 523.064 151.993 +test -0.026685 -0.026685 66.9658 523.07 523.07 523.07 151.985 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 151.993 416.934 416.934 466.395 466.395 106.583 106.583 +test 151.985 416.938 416.938 466.404 466.404 106.601 106.601 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 380.492 416.062 499.759 499.759 210.208 210.208 360.171 +test 380.468 416.074 499.768 499.768 210.199 210.199 360.182 + Phonon Phonon Phonon Pseudo Species Species Species Species +benchmark 360.171 468.759 468.759 Si Si Si Si Si +test 360.182 468.765 468.765 Si Si Si Si Si + Total Total d d f f ir ir ir ir ir ir p p q +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 + q q q q q q q q q q q s s +benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01678 0.0 0.0 0.0 -1.01678 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01678 -1.01678 0.0 0.0 0.0 -1.01678 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01678 0.0 0.0 -215.12804997 -0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 66.9637 523.065 523.065 523.065 151.995 +test -0.026685 -0.026685 66.9659 523.07 523.07 523.07 152.01 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 151.995 416.934 416.934 466.394 466.394 106.529 106.529 +test 152.01 416.938 416.938 466.396 466.396 106.521 106.521 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 380.509 416.088 499.753 499.753 210.209 210.209 360.184 +test 380.525 416.091 499.756 499.756 210.227 210.227 360.184 + Phonon Phonon Phonon Pseudo Species Species Species Species +benchmark 360.184 468.749 468.749 Si Si Si Si Si +test 360.184 468.75 468.75 Si Si Si Si Si + Total Total d d f f ir ir ir ir ir ir p p q +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 + q q q q q q q q q q q s s +benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phonon-dm.param .param) 2> test.err.141216.inp=Si2-phonon-dm.param >&2 && mv $(basename Si2-phonon-dm.param .param).castep test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01678 0.0 0.0 0.0 -1.01678 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01678 -1.01678 0.0 0.0 0.0 -1.01678 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01678 0.0 0.0 -215.12804997 -0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 66.9637 523.06 523.06 523.06 151.96 +test -0.026685 -0.026685 66.9659 523.06 523.06 523.06 151.962 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 151.96 416.931 416.931 466.399 466.399 106.498 106.498 +test 151.962 416.932 416.932 466.4 466.4 106.499 106.499 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 380.478 416.064 499.774 499.774 210.229 210.229 360.177 +test 380.478 416.065 499.773 499.773 210.229 210.229 360.177 + Phonon Phonon Phonon Pseudo Species Species Species Species +benchmark 360.177 468.737 468.737 Si Si Si Si Si +test 360.177 468.737 468.737 Si Si Si Si Si + Total Total d d f f ir ir ir ir ir ir p p q +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 + q q q q q q q q q q q s s +benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-phon-born.param .param) 2> test.err.141216.inp=Si2-phon-born.param >&2 && mv $(basename Si2-phon-born.param .param).castep test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01651 0.0 0.0 0.0 -1.01651 0.0 0.0 +test -1.01706 0.0 0.0 0.0 -1.01706 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01651 -1.01651 0.0 0.0 0.0 -1.01651 +test 0.0 -1.01706 -1.01706 0.0 0.0 0.0 -1.01706 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01651 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01706 0.0 0.0 -215.12804997 -0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark -0.026685 -0.026685 -0.026685 523.065 523.065 523.065 Si +test -0.026685 -0.026685 -0.026685 523.07 523.07 523.07 Si + Species Species Species Species Total Total d d f f ir ir +benchmark Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 +test Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir p p q q q s s +benchmark 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 +test 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-raman.param .param) 2> test.err.141216.inp=Si2-raman.param >&2 && mv $(basename Si2-raman.param .param).castep test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-raman + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-raman. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-raman. +Passed. + Born Born Born Born Born Born Born +benchmark -1.08357 0.0 0.0 0.0 -1.08357 0.0 0.0 +test -1.08358 0.0 0.0 0.0 -1.08358 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.08357 -1.08357 0.0 0.0 0.0 -1.08357 +test 0.0 -1.08358 -1.08358 0.0 0.0 0.0 -1.08358 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.08357 0.0 0.0 -215.54241143 0.0 +test 0.0 0.0 0.0 -1.08358 0.0 0.0 -215.54241143 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 +test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 2.72148 2.72148 2.72148 524.271 524.271 524.271 2.72148 2.72148 +test 2.4348 2.4348 2.4348 524.27 524.27 524.27 2.4348 2.4348 + Phonon Phonon Phonon Phonon Pseudo Raman Raman Raman Raman +benchmark 68.9891 524.271 524.271 524.271 Si 0.0 0.0 0.0 6946.87 +test 68.9794 524.27 524.27 524.27 Si 0.0 0.0 0.0 6949.73 + Raman Raman Species Species Species Species Total Total d d +benchmark 6947.38 6947.12 Si Si Si Si 4.0 4.0 0.0 0.0 +test 6949.73 6949.73 Si Si Si Si 4.0 4.0 0.0 0.0 + f f ir ir ir ir ir ir ir ir ir ir ir ir p p q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 + q q q q q s s +benchmark 0.0 0.0 0.0 0.0 0.0 1.33 1.33 +test 0.0 0.0 0.0 0.0 0.0 1.33 1.33 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-rs-asr + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-rs-asr. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-rs-asr. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 +test 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 500.451 500.451 83.4305 83.4305 228.932 434.274 483.78 +test 500.451 500.451 83.4305 83.4305 228.933 434.274 483.78 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 483.78 55.9294 55.9294 288.409 455.919 455.919 456.514 +test 483.78 55.9295 55.9295 288.409 455.919 455.919 456.514 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si +test 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si + Species Total Total d d f f p p q q q +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 + q q q q q q q q q s +benchmark 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 +test 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 + s +benchmark 1.34 +test 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-sc-spherical.param .param) 2> test.err.141216.inp=Si2-sc-spherical.param >&2 && mv $(basename Si2-sc-spherical.param .param).castep test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-super-sph + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-super-sph. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-super-sph. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 494.119 494.119 494.119 138.059 172.342 315.97 379.889 +test 494.119 494.119 494.119 138.059 172.342 315.97 379.889 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 463.089 474.44 143.753 143.753 247.059 427.919 472.745 +test 463.089 474.44 143.753 143.753 247.059 427.919 472.745 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 +test 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 + Pseudo Species Species Total Total d d f f p p q +benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 +test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 + q q q q q q q q q q +benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 +test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 + q s s +benchmark 0.333 1.34 1.34 +test 0.333 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-supercell. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 500.451 500.451 500.451 95.891 163.495 313.316 380.206 +test 500.451 500.451 500.451 95.8911 163.495 313.316 380.206 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 460.52 461.943 55.9311 55.9311 288.41 455.919 455.919 +test 460.52 461.943 55.9313 55.9313 288.41 455.919 455.919 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 +test 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 + Pseudo Species Species Total Total d d f f p p q +benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 +test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 + q q q q q q q q q q +benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 +test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 + q s s +benchmark 0.333 1.34 1.34 +test 0.333 1.34 1.34 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-thermo.param .param) 2> test.err.141216.inp=Si2-thermo.param >&2 && mv $(basename Si2-thermo.param .param).castep test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-thermo + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-thermo. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Phonon/Si2-thermo. +Passed. + Charge Charge Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) +benchmark 0.0 0.0 0.0 14.857 30.902 39.294 +test 0.0 0.0 0.0 14.857 30.901 39.294 + Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) +benchmark 43.362 45.52 46.777 47.565 48.09 +test 43.362 45.52 46.777 47.565 48.09 + Cv(J/mol/K) Cv(J/mol/K) E(eV) E(eV) E(eV) E(eV) E(eV) +benchmark 48.456 48.721 0.125988 0.131825 0.15619 0.193104 0.236175 +test 48.456 48.721 0.125989 0.131826 0.15619 0.193105 0.236176 + E(eV) E(eV) E(eV) E(eV) E(eV) E(eV) Energy +benchmark 0.282343 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 +test 0.282344 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 + F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) +benchmark 0.125988 0.123325 0.106759 0.074412 0.028472 -0.02875 -0.095445 +test 0.125989 0.123326 0.10676 0.074413 0.028473 -0.028749 -0.095444 + F(eV) F(eV) F(eV) F(eV) Force Force Force Force Force +benchmark -0.170247 -0.252109 -0.340215 -0.433912 0.0 0.0 0.0 0.0 0.0 +test -0.170245 -0.252107 -0.340213 -0.43391 0.0 0.0 0.0 -0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 0.0 1.0 2.0 -101.58 129.737 129.737 394.687 +test -0.0 0.0 1.0 2.0 -101.58 129.747 129.747 394.691 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 430.352 461.802 461.802 115.146 125.367 358.819 428.197 +test 430.355 461.806 461.806 115.11 125.336 358.837 428.204 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 498.981 501.878 165.522 188.063 369.99 376.633 473.8 +test 498.989 501.884 165.515 188.07 370.0 376.645 473.804 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 482.485 135.489 180.958 320.511 434.662 485.144 499.351 +test 482.481 135.463 180.943 320.525 434.67 485.157 499.352 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 173.6 208.69 343.857 378.054 478.385 489.014 141.249 +test 173.587 208.684 343.868 378.073 478.391 489.011 141.25 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 184.484 281.662 448.891 495.915 503.267 136.822 181.101 +test 184.474 281.657 448.913 495.918 503.269 136.826 181.091 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 284.47 448.797 496.742 505.153 136.092 170.2 297.36 +test 284.463 448.82 496.743 505.154 136.093 170.19 297.359 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 447.669 496.325 502.988 146.355 164.959 324.071 446.828 +test 447.689 496.327 502.988 146.343 164.963 324.076 446.837 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 477.598 486.459 130.519 137.365 406.72 409.727 461.699 +test 477.606 486.461 130.539 137.366 406.722 409.735 461.7 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 466.059 116.476 124.758 377.898 411.453 498.876 501.048 +test 466.063 116.465 124.742 377.92 411.456 498.878 501.049 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 139.391 140.424 386.742 419.604 466.428 467.428 147.753 +test 139.399 140.432 386.748 419.608 466.431 467.43 147.74 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 214.535 352.161 383.219 471.01 494.188 124.051 144.605 +test 214.533 352.168 383.23 471.024 494.184 124.026 144.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 328.273 441.789 497.389 502.617 113.269 123.539 319.408 +test 328.284 441.803 497.397 502.62 113.241 123.52 319.419 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 457.164 500.919 504.283 114.524 120.536 305.031 465.162 +test 457.176 500.926 504.286 114.511 120.513 305.04 465.176 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 504.023 504.063 120.584 138.874 288.069 468.691 500.954 +test 504.027 504.066 120.572 138.862 288.076 468.705 500.959 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 505.247 131.133 156.705 277.523 469.786 495.602 503.111 +test 505.249 131.121 156.701 277.528 469.799 495.608 503.111 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 150.127 208.069 333.926 395.896 484.091 500.931 139.46 +test 150.112 208.043 333.934 395.918 484.102 500.931 139.463 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 162.043 305.476 463.169 479.318 492.706 125.058 162.687 +test 162.038 305.483 463.178 479.324 492.707 125.067 162.684 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 255.142 473.621 503.386 506.516 127.936 158.222 262.368 +test 255.138 473.639 503.385 506.518 127.944 158.22 262.365 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 472.682 502.374 504.679 143.514 146.375 348.872 446.624 +test 472.7 502.374 504.679 143.516 146.377 348.877 446.63 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 471.176 475.277 110.35 110.35 335.998 450.39 502.817 +test 471.18 475.281 110.345 110.345 336.009 450.403 502.817 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 502.817 143.327 160.969 390.219 395.71 466.744 475.451 +test 502.817 143.342 160.969 390.223 395.72 466.745 475.451 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 166.047 218.87 339.587 378.082 477.458 493.681 156.529 +test 166.036 218.861 339.592 378.106 477.466 493.677 156.53 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 198.045 307.866 422.292 487.552 496.914 106.416 114.386 +test 198.037 307.868 422.313 487.554 496.912 106.43 114.391 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 259.608 487.868 507.446 508.689 109.112 116.922 275.44 +test 259.612 487.883 507.446 508.686 109.116 116.932 275.446 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 481.697 504.432 508.018 148.599 201.414 306.469 421.441 +test 481.712 504.432 508.015 148.604 201.402 306.467 421.465 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 489.19 502.416 106.731 106.731 291.956 476.326 506.155 +test 489.194 502.414 106.736 106.736 291.964 476.341 506.154 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 506.155 125.297 155.249 337.881 431.971 493.239 501.972 +test 506.154 125.285 155.24 337.896 431.98 493.244 501.971 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 138.435 189.594 345.355 405.256 484.809 500.256 150.224 +test 138.424 189.579 345.376 405.262 484.817 500.254 150.228 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 220.427 324.14 395.221 482.688 502.812 151.645 229.561 +test 220.41 324.138 395.248 482.694 502.809 151.635 229.549 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 338.437 378.285 475.709 499.629 161.434 214.568 341.369 +test 338.434 378.311 475.722 499.625 161.431 214.554 341.38 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 381.912 479.28 495.038 148.772 189.012 364.056 393.959 +test 381.931 479.285 495.034 148.781 189.01 364.065 393.969 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 469.156 485.406 148.127 217.727 342.657 385.119 478.209 +test 469.161 485.403 148.118 217.714 342.668 385.134 478.22 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 499.669 152.266 170.4 303.785 448.148 488.853 490.252 +test 499.665 152.266 170.398 303.791 448.161 488.855 490.253 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 123.86 139.316 243.711 489.108 500.4 507.732 141.931 +test 123.868 139.323 243.718 489.118 500.403 507.73 141.936 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 189.99 318.041 420.789 490.867 503.726 142.308 189.164 +test 189.975 318.043 420.811 490.87 503.725 142.299 189.175 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 375.037 387.763 466.197 485.929 159.96 205.664 335.068 +test 375.042 387.77 466.209 485.925 159.957 205.651 335.078 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 396.378 479.713 493.028 157.58 188.606 320.376 422.685 +test 396.396 479.719 493.026 157.58 188.6 320.383 422.701 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 483.489 490.833 117.007 123.292 346.568 437.333 500.632 +test 483.491 490.832 117.001 123.279 346.579 437.346 500.633 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 501.804 144.487 148.819 306.252 467.727 480.695 489.292 +test 501.805 144.485 148.817 306.258 467.736 480.701 489.294 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 143.064 178.07 307.333 445.708 484.394 495.622 123.819 +test 143.062 178.062 307.339 445.721 484.398 495.623 123.816 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 128.288 232.802 496.552 497.875 510.341 111.394 119.927 +test 128.297 232.81 496.557 497.881 510.342 111.402 119.932 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 210.285 501.704 505.077 513.862 62.592 64.6265 130.332 +test 210.292 501.711 505.081 513.863 62.6038 64.6324 130.338 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 517.909 518.126 521.319 46.266 59.1777 118.08 519.435 +test 517.914 518.13 521.322 46.2796 59.1854 118.084 519.44 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 520.337 521.055 78.4411 90.5965 161.531 513.584 514.206 +test 520.344 521.057 78.458 90.6076 161.539 513.589 514.209 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.061 31.0857 31.0857 91.3365 521.959 522.089 522.089 +test 519.062 31.0914 31.0914 91.3406 521.966 522.094 522.094 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 84.8384 85.2989 178.751 511.659 513.851 517.385 140.606 +test 84.8567 85.3119 178.758 511.667 513.853 517.385 140.61 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 158.123 284.827 469.21 488.799 497.587 139.839 146.629 +test 158.121 284.834 469.221 488.802 497.587 139.833 146.638 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 329.907 463.617 472.092 480.635 111.176 111.176 373.769 +test 329.914 463.62 472.1 480.636 111.163 111.163 373.788 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 421.347 501.033 501.033 127.67 156.806 366.112 405.475 +test 421.354 501.034 501.034 127.661 156.788 366.133 405.481 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 493.009 501.447 142.43 188.809 351.491 410.511 468.913 +test 493.013 501.448 142.437 188.806 351.499 410.519 468.92 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 487.725 136.311 160.758 379.503 412.227 464.017 476.719 +test 487.723 136.325 160.759 379.509 412.234 464.021 476.72 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 42.0505 42.0505 93.3559 521.045 521.045 522.891 -0.026685 +test 42.0572 42.0572 93.3615 521.05 521.05 522.896 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9635 523.064 523.064 523.064 -0.026685 -0.026685 +test -0.026685 66.9658 523.07 523.07 523.07 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 66.9635 523.064 523.064 523.064 145.0 163.129 360.241 +test 66.9658 523.07 523.07 523.07 144.995 163.141 360.248 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 421.822 469.596 478.309 139.545 163.897 344.33 439.561 +test 421.828 469.603 478.308 139.538 163.907 344.338 439.564 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 469.306 482.451 158.451 170.953 338.223 423.809 480.355 +test 469.315 482.45 158.451 170.953 338.231 423.82 480.355 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 480.43 121.708 146.36 272.579 471.972 503.745 505.657 +test 480.431 121.722 146.358 272.582 471.988 503.742 505.657 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 89.5539 113.408 193.75 506.864 511.833 514.581 111.176 +test 89.5764 113.419 193.755 506.874 511.836 514.578 111.182 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 119.73 221.245 499.997 504.438 512.595 137.321 159.452 +test 119.744 221.253 500.005 504.441 512.594 137.329 159.453 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 267.337 471.542 498.421 500.845 138.78 176.492 332.272 +test 267.341 471.556 498.423 500.844 138.779 176.477 332.28 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 419.483 491.668 501.784 113.847 138.867 230.139 492.041 +test 419.501 491.672 501.783 113.864 138.873 230.142 492.052 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 506.593 509.179 98.0225 99.6164 180.414 509.337 509.908 +test 506.595 509.176 98.0307 99.63 180.423 509.342 509.911 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 518.146 70.1713 84.3664 162.375 514.712 515.956 518.082 +test 518.148 70.1919 84.3791 162.382 514.72 515.959 518.081 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 59.2234 59.2234 139.806 518.065 519.319 519.319 122.972 +test 59.2391 59.2391 139.811 518.074 519.321 519.321 122.965 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 149.191 301.32 460.506 495.439 503.936 80.8175 80.8175 +test 149.192 301.33 460.517 495.444 503.933 80.8268 80.8268 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 145.389 514.774 514.774 521.344 149.661 192.353 317.862 +test 145.399 514.779 514.779 521.347 149.656 192.34 317.866 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 420.988 487.506 498.222 150.782 199.816 341.662 395.64 +test 421.008 487.511 498.221 150.775 199.799 341.674 395.657 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 484.445 498.366 108.301 134.254 231.712 492.556 508.443 +test 484.452 498.365 108.317 134.258 231.711 492.571 508.445 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 509.458 130.337 147.601 264.01 483.445 492.058 503.967 +test 509.455 130.326 147.606 264.017 483.453 492.065 503.967 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 81.9558 81.9558 192.524 509.991 515.223 515.223 141.52 +test 81.9733 81.9733 192.53 510.001 515.222 515.222 141.512 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 192.438 347.998 396.756 486.735 501.987 112.541 112.541 +test 192.419 348.007 396.774 486.743 501.985 112.548 112.548 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 202.099 504.21 504.21 516.027 91.4244 102.74 211.39 +test 202.11 504.214 504.214 516.029 91.4344 102.741 211.396 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 504.364 511.6 513.678 151.474 209.933 343.74 392.045 +test 504.375 511.602 513.677 151.476 209.924 343.752 392.057 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 474.288 493.655 143.866 203.816 336.055 407.453 476.187 +test 474.294 493.652 143.865 203.804 336.069 407.462 476.195 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 495.858 154.844 222.046 320.699 395.501 482.116 501.106 +test 495.856 154.848 222.031 320.697 395.529 482.122 501.103 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 146.888 208.229 300.499 421.333 489.213 504.561 165.988 +test 146.896 208.218 300.494 421.358 489.216 504.559 165.979 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 209.389 350.731 376.706 475.295 489.641 181.991 201.893 +test 209.387 350.742 376.722 475.301 489.636 181.981 201.891 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 355.289 367.132 478.296 484.804 140.726 183.468 322.486 +test 355.303 367.151 478.299 484.8 140.716 183.47 322.498 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 437.282 476.592 492.924 97.795 97.795 243.862 496.318 +test 437.287 476.602 492.922 97.8087 97.8087 243.869 496.331 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 510.545 510.545 100.295 103.94 228.161 499.972 508.994 +test 510.543 510.543 100.306 103.956 228.167 499.984 508.994 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 512.59 97.1311 112.46 202.19 504.9 509.832 514.451 +test 512.587 97.1467 112.469 202.194 504.91 509.835 514.449 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 133.274 133.274 257.284 490.671 490.671 504.662 137.996 +test 133.276 133.276 257.294 490.676 490.676 504.663 138.002 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 144.17 283.369 481.13 484.166 496.929 134.488 140.447 +test 144.165 283.377 481.138 484.171 496.93 134.489 140.447 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 259.499 485.848 493.028 503.718 112.121 128.297 245.5 +test 259.506 485.857 493.033 503.719 112.122 128.295 245.505 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 490.085 505.325 509.346 180.105 191.61 355.568 376.703 +test 490.098 505.329 509.345 180.104 191.606 355.581 376.719 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 478.796 482.104 145.966 178.101 292.034 448.203 493.173 +test 478.795 482.102 145.965 178.093 292.034 448.222 493.175 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 498.232 148.061 205.653 344.255 391.916 481.472 498.78 +test 498.233 148.04 205.629 344.276 391.925 481.485 498.78 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 154.945 224.19 339.633 379.686 476.85 498.091 136.465 +test 154.936 224.179 339.635 379.708 476.861 498.087 136.455 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 176.418 341.803 415.122 489.139 500.461 153.472 214.239 +test 176.404 341.82 415.132 489.145 500.46 153.477 214.232 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 356.154 375.965 471.602 492.661 140.571 140.571 308.323 +test 356.157 375.984 471.608 492.656 140.571 140.571 308.33 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 477.176 477.176 486.231 119.085 137.229 262.147 483.808 +test 477.182 477.182 486.232 119.072 137.231 262.153 483.82 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 499.341 507.489 161.056 211.747 326.411 396.581 482.131 +test 499.347 507.488 161.043 211.732 326.415 396.605 482.14 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 496.343 168.865 199.711 332.71 398.051 480.872 489.039 +test 496.341 168.856 199.703 332.716 398.071 480.877 489.037 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 133.338 166.377 293.159 462.27 487.651 500.298 136.564 +test 133.337 166.375 293.165 462.282 487.656 500.297 136.568 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 136.564 354.134 461.114 466.995 466.995 138.229 178.5 +test 136.568 354.139 461.117 467.0 467.0 138.202 178.468 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 357.434 398.209 489.177 500.877 134.183 141.079 371.537 +test 357.458 398.215 489.188 500.88 134.198 141.076 371.542 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 439.552 464.309 469.469 134.485 169.422 310.643 444.118 +test 439.557 464.312 469.473 134.462 169.407 310.653 444.131 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 491.45 500.966 147.991 187.56 336.157 420.051 474.657 +test 491.458 500.968 147.975 187.561 336.165 420.06 474.668 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 489.075 161.199 165.743 369.756 398.11 474.929 475.167 +test 489.075 161.2 165.746 369.764 398.121 474.931 475.167 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 163.505 189.602 347.388 398.106 476.33 484.831 129.533 +test 163.494 189.604 347.397 398.119 476.336 484.829 129.527 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 155.686 350.517 417.52 494.829 502.058 128.42 152.603 +test 155.668 350.526 417.536 494.833 502.059 128.422 152.591 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 313.168 446.038 498.569 503.513 145.219 195.076 327.892 +test 313.171 446.057 498.57 503.514 145.197 195.062 327.906 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 417.392 481.611 496.615 125.073 146.716 363.068 413.237 +test 417.402 481.623 496.616 125.042 146.682 363.091 413.242 + Phonon Phonon Pseudo S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) +benchmark 495.416 501.351 Si 0.0 8.201 23.847 38.174 +test 495.425 501.356 Si 0.0 8.201 23.847 38.173 + S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) S(J/mol/K) +benchmark 50.101 60.032 68.452 75.726 82.114 87.801 +test 50.101 60.032 68.452 75.726 82.114 87.8 + S(J/mol/K) Species Species T(K) T(K) T(K) T(K) T(K) T(K) +benchmark 92.92 Si Si 0.0 100.0 200.0 300.0 400.0 500.0 +test 92.92 Si Si 0.0 100.0 200.0 300.0 400.0 500.0 + T(K) T(K) T(K) T(K) T(K) Total Total d d f f ir ir +benchmark 600.0 700.0 800.0 900.0 1000.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 600.0 700.0 800.0 900.0 1000.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir ir ir ir p p q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 -0.467 -0.467 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 -0.467 -0.467 0.0 + q q q q q q q q q q +benchmark -0.467 -0.4 -0.467 -0.467 -0.333 0.2 -0.467 -0.267 -0.467 -0.467 +test -0.467 -0.4 -0.467 -0.467 -0.333 0.2 -0.467 -0.267 -0.467 -0.467 + q q q q q q 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-0.333 -0.067 +test 0.067 0.467 -0.4 0.333 -0.267 -0.333 -0.133 0.2 -0.333 -0.067 + q q q q q q q q q q +benchmark -0.067 -0.333 -0.067 0.0 -0.333 -0.067 0.2 -0.333 0.0 0.0 +test -0.067 -0.333 -0.067 0.0 -0.333 -0.067 0.2 -0.333 0.0 0.0 + q q q q q q q q q q +benchmark -0.333 0.133 0.133 -0.333 0.2 0.2 -0.333 0.267 0.0 -0.333 +test -0.333 0.133 0.133 -0.333 0.2 0.2 -0.333 0.267 0.0 -0.333 + q q q q q q q q q q +benchmark 0.333 -0.333 -0.333 0.333 0.133 -0.333 0.467 0.067 -0.267 0.333 +test 0.333 -0.333 -0.333 0.333 0.133 -0.333 0.467 0.067 -0.267 0.333 + q q q q q q q q q q +benchmark -0.267 -0.2 0.133 -0.333 -0.2 0.133 -0.133 -0.2 0.333 0.0 +test -0.267 -0.2 0.133 -0.333 -0.2 0.133 -0.133 -0.2 0.333 0.0 + q q q q q q q q q q +benchmark -0.2 0.4 0.4 -0.133 -0.333 0.4 -0.133 0.4 0.2 -0.067 +test -0.2 0.4 0.4 -0.133 -0.333 0.4 -0.133 0.4 0.2 -0.067 + q q q q q q q q q q +benchmark -0.467 -0.067 -0.067 -0.4 -0.333 -0.067 -0.267 -0.467 -0.067 -0.267 +test -0.467 -0.067 -0.067 -0.4 -0.333 -0.067 -0.267 -0.467 -0.067 -0.267 + q q q q q q q q q q +benchmark -0.267 -0.067 -0.267 -0.2 -0.067 -0.133 -0.133 -0.067 -0.133 -0.067 +test -0.267 -0.067 -0.267 -0.2 -0.067 -0.133 -0.133 -0.067 -0.133 -0.067 + q q q q q q q q q q +benchmark -0.067 -0.133 0.067 -0.067 -0.067 -0.067 -0.067 0.133 -0.067 -0.067 +test -0.067 -0.133 0.067 -0.067 -0.067 -0.067 -0.067 0.133 -0.067 -0.067 + q q q q q q q q q q +benchmark 0.2 0.333 -0.067 0.333 0.333 0.0 -0.467 0.0 0.0 -0.467 +test 0.2 0.333 -0.067 0.333 0.333 0.0 -0.467 0.0 0.0 -0.467 + q q q q q q q q q q +benchmark 0.133 0.0 -0.467 0.333 0.0 -0.467 0.4 0.0 -0.067 -0.067 +test 0.133 0.0 -0.467 0.333 0.0 -0.467 0.4 0.0 -0.067 -0.067 + q q q q q q q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.133 -0.333 -0.4 0.133 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.133 -0.333 -0.4 0.133 + q q q q q q q q q q +benchmark -0.333 -0.333 0.133 -0.267 -0.4 0.133 -0.267 0.0 0.133 -0.133 +test -0.333 -0.333 0.133 -0.267 -0.4 0.133 -0.267 0.0 0.133 -0.133 + q q q q q q q q q q +benchmark 0.0 0.133 -0.133 0.133 0.133 -0.133 0.267 0.133 -0.067 -0.4 +test 0.0 0.133 -0.133 0.133 0.133 -0.133 0.267 0.133 -0.067 -0.4 + q q q q q q q q q q +benchmark 0.133 -0.067 -0.2 0.133 -0.067 0.133 0.133 0.0 -0.067 0.133 +test 0.133 -0.067 -0.2 0.133 -0.067 0.133 0.133 0.0 -0.067 0.133 + q q q q q q q q q q +benchmark 0.0 0.0 0.133 0.133 -0.267 0.133 0.133 0.0 0.133 0.267 +test 0.0 0.0 0.133 0.133 -0.267 0.133 0.133 0.0 0.133 0.267 + q q q q q q q q q q +benchmark -0.467 0.133 0.267 -0.4 0.133 0.333 0.133 0.133 0.333 0.333 +test -0.467 0.133 0.267 -0.4 0.133 0.333 0.133 0.133 0.333 0.333 + q q q q q q q q q q +benchmark 0.2 0.0 0.0 0.2 0.2 -0.4 0.2 0.2 0.0 0.2 +test 0.2 0.0 0.0 0.2 0.2 -0.4 0.2 0.2 0.0 0.2 + q q q q q q q q q q +benchmark 0.267 0.2 0.267 -0.467 -0.067 0.267 -0.467 0.0 0.267 -0.333 +test 0.267 0.2 0.267 -0.467 -0.067 0.267 -0.467 0.0 0.267 -0.333 + q q q q q q q q q q +benchmark -0.067 0.267 -0.267 0.0 0.267 -0.267 0.4 0.267 -0.267 0.467 +test -0.067 0.267 -0.267 0.0 0.267 -0.267 0.4 0.267 -0.267 0.467 + q q q q q q q q q q +benchmark 0.267 -0.2 0.267 0.267 0.0 0.0 0.267 0.0 0.067 0.267 +test 0.267 -0.2 0.267 0.267 0.0 0.0 0.267 0.0 0.067 0.267 + q q q q q q q q q q +benchmark 0.067 0.133 0.267 0.267 0.0 0.267 0.333 0.0 0.267 0.333 +test 0.067 0.133 0.267 0.267 0.0 0.267 0.333 0.0 0.267 0.333 + q q q q q q q q q q +benchmark 0.067 0.267 0.333 0.2 0.267 0.467 -0.2 0.267 0.467 0.133 +test 0.067 0.267 0.333 0.2 0.267 0.467 -0.2 0.267 0.467 0.133 + q q q q q q q q q q +benchmark 0.333 -0.467 -0.4 0.333 -0.333 -0.267 0.333 -0.2 -0.133 0.333 +test 0.333 -0.467 -0.4 0.333 -0.333 -0.267 0.333 -0.2 -0.133 0.333 + q q q q q q q q q q +benchmark -0.067 -0.4 0.333 0.333 0.0 0.333 0.333 0.2 0.4 -0.4 +test -0.067 -0.4 0.333 0.333 0.0 0.333 0.333 0.2 0.4 -0.4 + q q q q q q q q q q +benchmark -0.267 0.4 -0.2 -0.4 0.4 0.2 0.0 0.4 0.4 0.0 +test -0.267 0.4 -0.2 -0.4 0.4 0.2 0.0 0.4 0.4 0.0 + q q q q q q q q q q +benchmark 0.4 0.467 -0.4 0.4 0.467 0.0 0.4 0.467 0.267 0.467 +test 0.4 0.467 -0.4 0.4 0.467 0.0 0.4 0.467 0.267 0.467 + q q q q q q q q q q +benchmark -0.467 -0.2 0.467 -0.4 0.133 0.467 -0.4 0.2 0.467 -0.133 +test -0.467 -0.2 0.467 -0.4 0.133 0.467 -0.4 0.2 0.467 -0.133 + q q q q q q q q q q +benchmark -0.133 0.467 0.133 0.133 0.467 0.267 -0.467 0.467 0.4 -0.467 +test -0.133 0.467 0.133 0.133 0.467 0.267 -0.467 0.467 0.4 -0.467 + s s +benchmark 1.32 1.32 +test 1.32 1.32 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-pbesol.param .param) 2> test.err.141216.inp=Si2-ps-pbesol.param >&2 && mv $(basename Si2-ps-pbesol.param .param).castep test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -337.80497985 -337.81577604 -337.82632598 -0.82967 +test 0.0 0.0 -337.80501912 -337.81581531 -337.82636525 -0.82967 + Force Force Force Force Force FreeEnergy +benchmark -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.80500103 +test -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.8050403 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -337.81579749 -337.82634828 0.0 1.0 2.0 -163.1577 Si +test -337.81583676 -337.82638755 0.0 1.0 2.0 -163.1577 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 +test Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-pbe.param .param) 2> test.err.141216.inp=Si2-ps-pbe.param >&2 && mv $(basename Si2-ps-pbe.param .param).castep test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -340.9110504 -340.92197861 -340.93266218 -0.85043 +test 0.0 0.0 -340.91109023 -340.92201845 -340.93270201 -0.85043 + Force Force Force Force Force FreeEnergy +benchmark -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.91105526 +test -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.9110951 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -340.92198353 -340.9326673 0.0 1.0 2.0 -165.0408 Si +test -340.92202336 -340.93270714 0.0 1.0 2.0 -165.0408 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -4.08433 -2.0902 -2.0902 -4.08433 -2.0902 -4.08433 +test Si Si -4.08435 -2.09021 -2.09021 -4.08435 -2.09021 -4.08435 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-pw91.param .param) 2> test.err.141216.inp=Si2-ps-pw91.param >&2 && mv $(basename Si2-ps-pw91.param .param).castep test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -341.93770011 -341.94879782 -341.95966345 -0.84915 +test 0.0 0.0 -341.93774014 -341.94883785 -341.95970348 -0.84914 + Force Force Force Force Force FreeEnergy +benchmark -0.84915 -0.84915 0.84915 0.84915 0.84915 -341.93770425 +test -0.84914 -0.84914 0.84914 0.84914 0.84914 -341.93774428 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -341.94880201 -341.95966783 0.0 1.0 2.0 -165.0408 Si +test -341.94884204 -341.95970786 0.0 1.0 2.0 -165.0408 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -3.88988 -2.04804 -2.04804 -3.88988 -2.04804 -3.88988 +test Si Si -3.88981 -2.04804 -2.04804 -3.88981 -2.04804 -3.88981 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-wc.param .param) 2> test.err.141216.inp=Si2-ps-wc.param >&2 && mv $(basename Si2-ps-wc.param .param).castep test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -338.80709841 -338.8177851 -338.8282318 -0.82694 +test 0.0 0.0 -338.80713791 -338.81782461 -338.8282713 -0.82694 + Force Force Force Force Force FreeEnergy +benchmark -0.82694 -0.82694 0.82694 0.82694 0.82694 -338.80711746 +test -0.82694 -0.82694 0.82694 0.82694 0.82694 -338.80715696 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -338.81780441 -338.82825188 0.0 1.0 2.0 -163.6992 Si +test -338.81784392 -338.82829139 0.0 1.0 2.0 -163.6992 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -1.35726 -1.69484 -1.69484 -1.35726 -1.69484 -1.35726 +test Si Si -1.35723 -1.69485 -1.69485 -1.35723 -1.69485 -1.35723 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-rpbe.param .param) 2> test.err.141216.inp=Si2-ps-rpbe.param >&2 && mv $(basename Si2-ps-rpbe.param .param).castep test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -341.1235809 -341.13492784 -341.14601297 -0.85973 +test 0.0 0.0 -341.12362142 -341.13496837 -341.1460535 -0.85973 + Force Force Force Force Force FreeEnergy +benchmark -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12358282 +test -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12362335 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -341.13492978 -341.14601499 0.0 1.0 2.0 -165.4421 Si +test -341.13497031 -341.14605552 0.0 1.0 2.0 -165.4422 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -6.27349 -2.41168 -2.41168 -6.27349 -2.41168 -6.27349 +test Si Si -6.27349 -2.41169 -2.41169 -6.27349 -2.41169 -6.27349 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-tm.param .param) 2> test.err.141216.inp=Si2-ps-tm.param >&2 && mv $(basename Si2-ps-tm.param .param).castep test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Eigenvalue Eigenvalue Energy Energy +benchmark 0.0 0.0 -0.3999789 -0.15318352 -216.25488604 -216.26193545 +test 0.0 0.0 -0.3999789 -0.15318352 -216.25488598 -216.26193546 + Energy Force Force Force Force Force Force +benchmark -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 +test -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -216.25491711 -216.26196736 -216.26810532 0.00548 1.0 2.0 +test -216.25491704 -216.26196736 -216.26810533 0.00548 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -102.0601 Si Si Si 1.96594 -1.00881 -1.00881 1.96594 +test -102.0601 Si Si Si 1.96611 -1.00875 -1.00875 1.96611 + Stress Stress Total Total d d dEtot/dlogE f f p p +benchmark -1.00881 1.96594 4.0 4.0 0.0 0.0 -0.574604 0.0 0.0 2.65 2.65 +test -1.00875 1.96611 4.0 4.0 0.0 0.0 -0.574607 0.0 0.0 2.65 2.65 + s s +benchmark 1.35 1.35 +test 1.35 1.35 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si2-ps-qc-nc.param .param) 2> test.err.141216.inp=Si2-ps-qc-nc.param >&2 && mv $(basename Si2-ps-qc-nc.param .param).castep test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Energy +benchmark 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87132649 +test 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87127973 + Energy Energy Force Force Force Force +benchmark -309.87752625 -309.88436734 -0.80492 -0.80492 -0.80492 0.80492 +test -309.8774795 -309.88432058 -0.80492 -0.80492 -0.80492 0.80492 + Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.80492 0.80492 -309.87134749 -309.8775472 -309.88438786 +test 0.80492 0.80492 -309.87130073 -309.87750044 -309.8843411 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Stress +benchmark 0.00325 1.0 2.0 -149.0004 Si Si Si 1.30259 +test 0.00325 1.0 2.0 -149.0003 Si Si Si 1.30259 + Stress Stress Stress Stress Stress Total Total d d +benchmark -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 +test -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 +test -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -82.5673 B +test 0.0 -82.5673 B + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1671.1769 Cu +test 0.0 -1671.1769 Cu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4653.4304 Fm +test 0.0 -4653.4304 Fm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2529.1745 Am +test 0.0 -2529.1744 Am + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1267.7626 Sc +test 0.0 -1267.7626 Sc + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4581.4203 Sg +test 0.0 -4581.4204 Sg + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1461.1834 Cd +test 0.0 -1461.1834 Cd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6383.1548 Yb +test 0.0 -6383.1548 Yb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7865.2364 Hf +test 0.0 -7865.2364 Hf + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -8430.1918 Ta +test 0.0 -8430.1911 Ta + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -431.499 O +test 0.0 -431.499 O + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1526.7302 Th +test 0.0 -1526.7301 Th + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -564.019 Te +test 0.0 -564.0191 Te + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1439.2003 Pr +test 0.0 -1439.2003 Pr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3586.3022 Cf +test 0.0 -3586.3023 Cf + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2850.9553 Cm +test 0.0 -2850.9554 Cm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -848.0937 Fe +test 0.0 -848.0938 Fe + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1349.3505 Ni +test 0.0 -1349.3506 Ni + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1941.1203 V +test 0.0 -1941.1203 V + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -786.0252 I +test 0.0 -786.0248 I + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1763.6103 U +test 0.0 -1763.6102 U + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1240.9833 Ce +test 0.0 -1240.9832 Ce + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3677.0709 Tb +test 0.0 -3677.0708 Tb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1713.9251 In +test 0.0 -1713.9251 In + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3024.4927 Rh +test 0.0 -3024.4927 Rh + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2376.1593 Sb +test 0.0 -2376.1593 Sb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4002.7947 Ag +test 0.0 -4002.7947 Ag + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -197.13 Li +test 0.0 -197.13 Li + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4084.0573 Es +test 0.0 -4084.0573 Es + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -655.97 F +test 0.0 -655.97 F + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1737.7118 Nd +test 0.0 -1737.7117 Nd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -213.7541 P +test 0.0 -213.7541 P + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -147.7086 C +test 0.0 -147.7086 C + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5642.2453 No +test 0.0 -5642.2452 No + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4281.4099 Hg +test 0.0 -4281.4099 Hg + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -952.7522 Ne +test 0.0 -952.7522 Ne + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5076.9892 Bh +test 0.0 -5076.9891 Bh + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12.008 H +test 0.0 -12.008 H + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12010.123 Ir +test 0.0 -12010.1253 Ir + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1021.5098 Ba +test 0.0 -1021.5098 Ba + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -11043.5261 Os +test 0.0 -11043.5243 Os + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7105.0246 Lu +test 0.0 -7105.0247 Lu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -772.5685 Cs +test 0.0 -772.5684 Cs + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1682.7148 Mg +test 0.0 -1682.7147 Mg + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3229.7549 Bk +test 0.0 -3229.7549 Bk + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2119.4403 Bi +test 0.0 -2119.4404 Bi + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3490.4717 Pd +test 0.0 -3490.4717 Pd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1303.9217 Na +test 0.0 -1303.9217 Na + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1987.3208 Np +test 0.0 -1987.3206 Np + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -384.0105 Be +test 0.0 -384.0105 Be + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1085.0875 Co +test 0.0 -1085.0876 Co + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2145.2576 Ga +test 0.0 -2145.2577 Ga + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5384.5061 Pb +test 0.0 -5384.5061 Pb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4810.1759 Tl +test 0.0 -4810.1759 Tl + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1570.5411 Pa +test 0.0 -1570.5413 Pa + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -648.3264 Mn +test 0.0 -648.3264 Mn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5126.0298 Md +test 0.0 -5126.0298 Md + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2030.1096 Zn +test 0.0 -2030.1095 Zn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -10128.1486 Re +test 0.0 -10128.1487 Re + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2615.0265 Ru +test 0.0 -2615.0266 Ru + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -13050.1792 Pt +test 0.0 -13050.1788 Pt + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -623.1457 Kr +test 0.0 -623.1455 Kr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4090.3275 Dy +test 0.0 -4090.3276 Dy + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -162.9815 Si +test 0.0 -162.9815 Si + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3421.8524 Se +test 0.0 -3421.8523 Se + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1925.9737 Mo +test 0.0 -1925.9737 Mo + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -76.8476 He +test 0.0 -76.8476 He + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -105.1298 Al +test 0.0 -105.1298 Al + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6150.8295 Mt +test 0.0 -6150.8296 Mt + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5599.504 Hs +test 0.0 -5599.5041 Hs + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4627.3553 Ho +test 0.0 -4627.3552 Ho + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1188.1904 Ac +test 0.0 -1188.1903 Ac + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -14130.2317 Au +test 0.0 -14130.2312 Au + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1278.0562 Ra +test 0.0 -1278.0564 Ra + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -9246.9994 W +test 0.0 -9246.9997 W + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2431.9266 Po +test 0.0 -2431.9265 Po + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -420.3419 Cl +test 0.0 -420.3419 Cl + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -969.6266 La +test 0.0 -969.6264 La + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2246.5194 Pu +test 0.0 -2246.5194 Pu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2780.3945 At +test 0.0 -2780.3944 At + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -876.0173 Sr +test 0.0 -876.0173 Sr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2247.824 Tc +test 0.0 -2247.8242 Tc + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -690.5423 Rb +test 0.0 -690.5424 Rb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5710.8791 Tm +test 0.0 -5710.879 Tm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1585.3801 Ti +test 0.0 -1585.3801 Ti + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3155.6612 Rn +test 0.0 -3155.6613 Rn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2959.0399 As +test 0.0 -2959.0398 As + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1183.4398 Fr +test 0.0 -1183.44 Fr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1000.9358 Ca +test 0.0 -1000.9358 Ca + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1647.0769 Nb +test 0.0 -1647.0768 Nb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4111.3711 Db +test 0.0 -4111.3712 Db + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -461.7458 Br +test 0.0 -461.7459 Br + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3236.3526 Gd +test 0.0 -3236.3524 Gd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1068.4808 Y +test 0.0 -1068.4808 Y + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2404.1212 Sm +test 0.0 -2404.1215 Sm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2011.5618 Pm +test 0.0 -2011.5618 Pm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2757.3917 Eu +test 0.0 -2757.3918 Eu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -598.8572 Ar +test 0.0 -598.8572 Ar + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -695.7809 Xe +test 0.0 -695.7808 Xe + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6911.6385 Rf +test 0.0 -6911.6384 Rf + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2355.3631 Cr +test 0.0 -2355.3631 Cr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1286.6816 Zr +test 0.0 -1286.6816 Zr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -299.177 S +test 0.0 -299.177 S + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5081.3755 Er +test 0.0 -5081.3756 Er + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -789.4729 K +test 0.0 -789.4729 K + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6264.4993 Lr +test 0.0 -6264.4993 Lr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -267.3915 N +test 0.0 -267.3915 N + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2039.9405 Sn +test 0.0 -2039.9405 Sn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -78.4019 He +test 0.0 -78.4019 He + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -789.947 K +test 0.0 -789.947 K + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2534.0786 Ge +test 0.0 -2534.0787 Ge + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2356.5769 Cr +test 0.0 -2356.5769 Cr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1646.2253 Nb +test 0.0 -1646.2253 Nb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2433.1168 Po +test 0.0 -2433.1168 Po + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4002.7798 Ag +test 0.0 -4002.7798 Ag + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4582.8309 Sg +test 0.0 -4582.8309 Sg + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3023.4113 Rh +test 0.0 -3023.4113 Rh + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2755.0956 Eu +test 0.0 -2755.0957 Eu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -13040.8589 Pt +test 0.0 -13040.8585 Pt + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -599.1025 Ar +test 0.0 -599.1025 Ar + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3585.3585 Cf +test 0.0 -3585.3587 Cf + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -954.7532 Ne +test 0.0 -954.7532 Ne + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4653.4603 Fm +test 0.0 -4653.4602 Fm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -200.0507 Li +test 0.0 -200.0507 Li + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5381.507 Pb +test 0.0 -5381.507 Pb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1067.2886 Y +test 0.0 -1067.2886 Y + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1437.2912 Pr +test 0.0 -1437.2912 Pr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1942.206 V +test 0.0 -1942.206 V + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1735.9553 Nd +test 0.0 -1735.9552 Nd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -83.8871 B +test 0.0 -83.8871 B + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3229.4545 Bk +test 0.0 -3229.4545 Bk + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1465.1999 Cd +test 0.0 -1465.1999 Cd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1924.9594 Mo +test 0.0 -1924.9594 Mo + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -9238.036 W +test 0.0 -9238.0362 W + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1684.6868 Mg +test 0.0 -1684.6868 Mg + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7857.1322 Hf +test 0.0 -7857.1322 Hf + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2121.3285 Bi +test 0.0 -2121.3286 Bi + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2402.2601 Sm +test 0.0 -2402.2603 Sm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -8421.4487 Ta +test 0.0 -8421.4481 Ta + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -14121.4431 Au +test 0.0 -14121.4427 Au + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4278.1101 Hg +test 0.0 -4278.1101 Hg + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1001.6457 Ca +test 0.0 -1001.6457 Ca + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -420.2279 Cl +test 0.0 -420.2279 Cl + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5124.9245 Md +test 0.0 -5124.9245 Md + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1987.9523 Np +test 0.0 -1987.9522 Np + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4112.7937 Db +test 0.0 -4112.7938 Db + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2850.5295 Cm +test 0.0 -2850.5295 Cm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2009.3974 Pm +test 0.0 -2009.3974 Pm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -696.845 Xe +test 0.0 -696.8449 Xe + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -164.9816 Si +test 0.0 -164.9816 Si + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3234.4313 Gd +test 0.0 -3234.4312 Gd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -967.7991 La +test 0.0 -967.7989 La + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2035.4818 Zn +test 0.0 -2035.4817 Zn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2529.1873 Am +test 0.0 -2529.1872 Am + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2246.973 Pu +test 0.0 -2246.973 Pu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -299.1517 S +test 0.0 -299.1517 S + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7097.5621 Lu +test 0.0 -7097.5621 Lu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -689.4583 Rb +test 0.0 -689.4584 Rb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1194.0519 Fr +test 0.0 -1194.0521 Fr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1531.6992 Th +test 0.0 -1531.6992 Th + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6151.9613 Mt +test 0.0 -6151.9614 Mt + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4806.9746 Tl +test 0.0 -4806.9746 Tl + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -461.3366 Br +test 0.0 -461.3366 Br + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1306.7187 Na +test 0.0 -1306.7187 Na + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6260.9072 Lr +test 0.0 -6260.9072 Lr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1285.1516 Zr +test 0.0 -1285.1516 Zr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1676.7162 Cu +test 0.0 -1676.7162 Cu + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3419.6853 Se +test 0.0 -3419.6853 Se + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -874.8875 Sr +test 0.0 -874.8875 Sr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1764.6663 U +test 0.0 -1764.6663 U + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1716.9503 In +test 0.0 -1716.9503 In + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5600.7312 Hs +test 0.0 -5600.7313 Hs + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3155.6303 Rn +test 0.0 -3155.6303 Rn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -853.547 Fe +test 0.0 -853.547 Fe + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3489.933 Pd +test 0.0 -3489.933 Pd + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1286.4366 Ra +test 0.0 -1286.4368 Ra + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5638.9476 No +test 0.0 -5638.9476 No + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1190.0281 Ac +test 0.0 -1190.0281 Ac + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -388.2395 Be +test 0.0 -388.2395 Be + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1268.6349 Sc +test 0.0 -1268.6349 Sc + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -106.6535 Al +test 0.0 -106.6535 Al + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2042.8807 Sn +test 0.0 -2042.8807 Sn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2378.388 Sb +test 0.0 -2378.388 Sb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2533.096 Ge +test 0.0 -2533.0961 Ge + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5075.9338 Er +test 0.0 -5075.9338 Er + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3674.7015 Tb +test 0.0 -3674.7013 Tb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12.3526 H +test 0.0 -12.3526 H + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2781.0055 At +test 0.0 -2781.0053 At + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2246.9036 Tc +test 0.0 -2246.9038 Tc + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -10118.9272 Re +test 0.0 -10118.9273 Re + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -772.2528 Cs +test 0.0 -772.2526 Cs + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -11034.2322 Os +test 0.0 -11034.2304 Os + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4086.9065 Dy +test 0.0 -4086.9065 Dy + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -657.3422 F +test 0.0 -657.3422 F + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6907.4003 Rf +test 0.0 -6907.4002 Rf + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -268.0942 N +test 0.0 -268.0942 N + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1572.144 Pa +test 0.0 -1572.1442 Pa + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -653.0483 Mn +test 0.0 -653.0483 Mn + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1022.8514 Ba +test 0.0 -1022.8514 Ba + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -568.7691 Te +test 0.0 -568.7691 Te + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2957.3384 As +test 0.0 -2957.3384 As + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4623.4354 Ho +test 0.0 -4623.4353 Ho + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1586.3129 Ti +test 0.0 -1586.3129 Ti + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2614.3742 Ru +test 0.0 -2614.3743 Ru + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6376.4381 Yb +test 0.0 -6376.438 Yb + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1355.1402 Ni +test 0.0 -1355.1403 Ni + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5704.6896 Tm +test 0.0 -5704.6895 Tm + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -432.4421 O +test 0.0 -432.4421 O + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -214.1313 P +test 0.0 -214.1312 P + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1239.4767 Ce +test 0.0 -1239.4766 Ce + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -793.9605 I +test 0.0 -793.96 I + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12000.9135 Ir +test 0.0 -12000.9157 Ir + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1091.049 Co +test 0.0 -1091.0491 Co + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -622.7301 Kr +test 0.0 -622.73 Kr + +Running test using mpirun -np 1 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -148.1036 C +test 0.0 -148.1037 C + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5078.3228 Bh +test 0.0 -5078.3228 Bh + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2144.9496 Ga +test 0.0 -2144.9497 Ga + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4083.1969 Es +test 0.0 -4083.1968 Es + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si8-realpot.param .param) 2> test.err.141216.inp=Si8-realpot.param >&2 && mv $(basename Si8-realpot.param .param).castep test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/Realspace + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/Realspace. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/Pseudo/Realspace. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 +test 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 + Energy Energy Force Force Force Force +benchmark -862.43892345 -862.51145235 0.0 0.0 -0.93964 -3.40991 +test -862.43892345 -862.51145235 -0.0 0.0 -0.93964 -3.40991 + Force Force Force Force Force Force Force +benchmark 0.0 -1.99639 1.70495 2.95307 -1.99639 1.70495 -2.95307 +test 0.0 -1.99639 1.70495 2.95306 -1.99639 1.70495 -2.95306 + Force Force Force Force Force Force Force +benchmark -1.99639 2.03724 -0.0 2.27618 -0.0 -0.0 0.10025 +test -1.99639 2.03723 0.0 2.27618 0.0 0.0 0.10025 + Force Force Force Force Force Force FreeEnergy +benchmark -1.01862 1.7643 2.27618 -1.01862 -1.7643 2.27618 -862.32061459 +test -1.01862 1.76429 2.27618 -1.01862 -1.76429 2.27618 -862.32061459 + FreeEnergy FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark -862.43893989 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 +test -862.4389399 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 + Ion PS_Energy Pseudo Species Species Species Species Species Species +benchmark 8.0 -102.1518 Si Si Si Si Si Si Si +test 8.0 -102.1518 Si Si Si Si Si Si Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -8.02092 -0.0 -0.0 -8.02092 -0.0 5.9199 +test Si Si -8.02092 0.0 0.0 -8.02092 0.0 5.9199 + Total Total Total Total Total Total Total Total d d d d d +benchmark 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 +test 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 + d d d dEtot/dlogE f f f f f f f f p p p +benchmark 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 +test 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 + p p p p p s s s s s s s s +benchmark 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 +test 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-spin.param .param) 2> test.err.141216.inp=Si-HSE-spin.param >&2 && mv $(basename Si-HSE-spin.param .param).castep test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.9e-05 0.0 0.0 -10.12612 -7.283089 -1.312246 -1.282775 +test 0.001413 0.0 0.0 -10.126119 -7.28304 -1.31231 -1.282751 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.943071 4.407078 4.520826 8.994627 12.763511 -12.627513 +test 2.943298 4.407002 4.520767 8.9947 12.763573 -12.62749 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.100483 0.155693 0.505506 3.445762 3.501003 3.575368 +test 0.100463 0.15564 0.505562 3.445688 3.5011 3.575488 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.828098 9.469965 -8.197559 -8.102267 -3.032721 -2.77411 +test 4.828103 9.46996 -8.197512 -8.102189 -3.03269 -2.77416 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.74601 1.766246 11.489984 11.518784 13.312177 -10.12612 +test 1.746061 1.766404 11.489878 11.518786 13.312194 -10.126093 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.283089 -1.312247 -1.282776 2.943072 4.407079 4.520827 +test -7.283134 -1.31217 -1.282715 2.942923 4.40717 4.520909 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.994627 12.763519 -12.627513 0.100482 0.155693 0.505507 +test 8.994636 12.763498 -12.627489 0.10063 0.155792 0.505429 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.445762 3.501003 3.575369 4.828098 9.469928 -8.197559 +test 3.445756 3.501066 3.575186 4.82818 9.469999 -8.197523 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.102267 -3.032721 -2.774109 1.746009 1.766247 11.489985 +test -8.102224 -3.032653 -2.774128 1.745937 1.766241 11.49003 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 11.518785 13.31223 -214.47601181 0.0 0.0 0.0 0.0 0.0 +test 11.518849 13.312209 -214.47602262 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF.param .param) 2> test.err.141216.inp=Si-HF.param >&2 && mv $(basename Si-HF.param .param).castep test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -14.818805 -11.239401 -4.222074 -4.045752 7.548015 +test 0.0 0.0 -14.818803 -11.239427 -4.222016 -4.045923 7.547956 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.904895 9.251795 13.782189 18.170872 -16.248788 -8.747283 +test 8.90487 9.251903 13.782207 18.17092 -16.248805 -8.747276 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.958331 -3.768967 7.856571 9.16272 9.496501 14.109309 +test -3.958258 -3.769138 7.856517 9.162681 9.496623 14.109329 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.650467 -17.706388 -4.327095 -3.065323 -2.840602 8.239164 +test 14.650521 -17.706399 -4.326953 -3.065087 -2.840703 8.23908 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.648664 8.846175 11.815515 13.467986 -18.122863 -2.141118 +test 8.648648 8.84614 11.815487 13.467906 -18.122878 -2.140844 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.869673 -0.374735 7.329301 7.478029 7.609614 9.806744 +test -1.869676 -0.37436 7.329111 7.47794 7.609406 9.806667 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.956606 -17.563647 -4.038677 -3.493098 -2.347995 6.326516 +test 13.956622 -17.563665 -4.038627 -3.493238 -2.347631 6.326431 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.845414 9.945017 10.116608 13.083396 -15.603308 -8.305502 +test 9.845361 9.944966 10.116556 13.083379 -15.603334 -8.3055 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -5.344731 -4.038335 5.110998 7.076597 13.772489 13.791634 +test -5.344877 -4.038086 5.110959 7.076515 13.772545 13.791621 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.845409 -12.373947 -12.329046 -6.022318 -4.682217 4.910592 +test 16.845399 -12.373854 -12.329206 -6.022458 -4.682006 4.910593 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 5.796703 17.421789 17.429423 18.628388 -208.74307576 0.0 0.0 +test 5.796633 17.421778 17.429409 18.628505 -208.74307085 -0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 +test 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-spin.param .param) 2> test.err.141216.inp=Si-HF-spin.param >&2 && mv $(basename Si-HF-spin.param .param).castep test.out.141216.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.004687 0.0 0.0 -14.81878 -11.239356 -4.221869 -4.045922 +test 0.01044 0.0 0.0 -14.81886 -11.239439 -4.221979 -4.045607 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.547781 8.904706 9.251969 13.782193 18.170877 -18.122829 +test 7.547988 8.904729 9.251697 13.782154 18.170751 -18.122899 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.140419 -1.869866 -0.374458 7.32909 7.477629 7.60964 +test -2.141047 -1.869861 -0.375011 7.330132 7.477623 7.609752 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.806593 13.956646 -12.373829 -12.329155 -6.022418 -4.682033 +test 9.806384 13.956621 -12.373449 -12.32922 -6.022247 -4.68265 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.910732 5.796538 17.421784 17.429437 18.628512 -14.818782 +test 4.91088 5.796973 17.421217 17.429398 18.62816 -14.818797 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.23944 -4.222001 -4.045984 7.548061 8.904875 9.251895 +test -11.239702 -4.22213 -4.046098 7.547922 8.90492 9.252305 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.782258 18.170958 -18.122866 -2.14089 -1.869614 -0.374289 +test 13.782275 18.170759 -18.12288 -2.140365 -1.869909 -0.374962 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.329236 7.477994 7.6092 9.806682 13.956585 -12.374026 +test 7.328728 7.477312 7.609918 9.807082 13.956641 -12.373698 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -12.329069 -6.022527 -4.68189 4.910596 5.796682 17.421898 +test -12.329317 -6.022437 -4.682603 4.910713 5.796809 17.421689 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 17.429321 18.628543 -208.7430714 0.0 0.0 0.0 0.0 0.0 +test 17.429687 18.628313 -208.74306626 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.72 2.72 1.28 1.28 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.72 2.72 1.28 1.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-spin.param .param) 2> test.err.141216.inp=Si-PBE0-spin.param >&2 && mv $(basename Si-PBE0-spin.param .param).castep test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.000277 0.0 0.0 -10.687743 -7.870018 -1.888272 -1.854622 +test 0.001411 0.0 0.0 -10.687741 -7.869953 -1.888367 -1.854588 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.361771 4.832917 4.953107 9.366793 13.141818 -13.18964 +test 3.362023 4.832877 4.953082 9.366873 13.14193 -13.189608 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.399954 -0.337944 0.088695 3.802899 3.834529 3.876164 +test -0.399968 -0.338049 0.088762 3.803377 3.834091 3.876355 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.195831 9.822009 -8.764423 -8.678198 -3.616896 -3.240494 +test 5.195869 9.82206 -8.764359 -8.678139 -3.616853 -3.240563 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.996767 2.176581 11.895723 11.930044 13.728257 -10.687763 +test 1.996827 2.176765 11.895634 11.930069 13.72891 -10.687717 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.870008 -1.888288 -1.854649 3.3618 4.832938 4.953127 +test -7.870044 -1.888196 -1.854537 3.361661 4.832976 4.953179 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.366845 13.141864 -13.18964 -0.39998 -0.337996 0.088723 +test 9.36681 13.141835 -13.18961 -0.3997 -0.337811 0.088666 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.802889 3.834524 3.876175 5.195847 9.822062 -8.764433 +test 3.802539 3.834548 3.876202 5.195927 9.822106 -8.764376 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.678203 -3.616914 -3.240504 1.996799 2.176614 11.895731 +test -8.678172 -3.616812 -3.240521 1.996708 2.176626 11.895775 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 11.930036 13.728417 -215.22337822 0.0 0.0 0.0 0.0 0.0 +test 11.930122 13.728802 -215.22338449 0.0 0.0 -0.0 -0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE.param .param) 2> test.err.141216.inp=Si-HSE.param >&2 && mv $(basename Si-HSE.param .param).castep test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -10.126173 -7.283029 -1.312338 -1.282721 2.943071 +test 0.0 0.0 -10.126158 -7.283038 -1.31224 -1.282822 2.94305 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.407108 4.52074 8.99462 12.763557 -11.199191 -5.41662 +test 4.40703 4.520782 8.994644 12.763546 -11.199189 -5.416614 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.090194 -1.057145 3.216911 4.587628 4.700708 9.128535 +test -1.090096 -1.057245 3.216889 4.587575 4.700743 9.128547 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.723226 -12.321694 -2.109622 -0.444101 -0.401506 3.560223 +test 9.726839 -12.321699 -2.109593 -0.443973 -0.401606 3.560206 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.190683 4.267933 6.844021 8.752591 -12.627521 0.10039 +test 4.190631 4.267929 6.84401 8.752608 -12.627528 0.100586 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.155747 0.50549 3.445779 3.500979 3.575356 4.82809 +test 0.155643 0.505541 3.445721 3.500959 3.575298 4.828045 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.469983 -12.2138 -1.847841 -1.164235 -0.910145 2.658255 +test 9.469973 -12.213809 -1.847613 -1.164309 -0.910098 2.658289 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.431731 5.456392 5.582889 8.191132 -10.684288 -5.094083 +test 5.431684 5.45618 5.582909 8.191134 -10.684295 -5.093949 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.547341 -2.287926 1.672809 3.103798 8.622833 8.627294 +test -2.547401 -2.287839 1.672841 3.103805 8.622778 8.627196 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.347729 -8.197499 -8.102314 -3.032705 -2.774188 1.745987 +test 11.347707 -8.197564 -8.102183 -3.032761 -2.774101 1.746005 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 1.766305 11.489946 11.518785 13.312181 -214.47601481 0.0 0.0 +test 1.766336 11.489925 11.518722 13.312193 -214.47603455 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0.param .param) 2> test.err.141216.inp=Si-PBE0.param >&2 && mv $(basename Si-PBE0.param .param).castep test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -10.68779 -7.869936 -1.88837 -1.854554 3.361793 +test 0.0 0.0 -10.687778 -7.869946 -1.888267 -1.854645 3.361784 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.832977 4.953035 9.366799 13.141902 -11.761876 -6.00074 +test 4.832849 4.953079 9.366821 13.141884 -11.761873 -6.000752 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.661009 -1.623548 3.630638 5.015486 5.134928 9.50445 +test -1.660932 -1.623626 3.630627 5.015382 5.134964 9.504465 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.112957 -12.882956 -2.692605 -0.998787 -0.951175 3.966561 +test 10.113173 -12.882963 -2.69256 -0.998589 -0.951279 3.966535 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.613112 4.695152 7.222053 9.136558 -13.189634 -0.400042 +test 4.612964 4.695156 7.22203 9.136634 -13.189641 -0.399739 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.337883 0.088684 3.803025 3.834445 3.876164 5.195839 +test -0.337998 0.088743 3.803085 3.834129 3.876161 5.195782 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.822089 -12.776731 -2.315069 -1.69012 -1.349788 2.969292 +test 9.822072 -12.776739 -2.314577 -1.690188 -1.349626 2.969322 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.759943 5.837153 5.944053 8.56602 -11.252766 -5.639572 +test 5.759402 5.837105 5.944088 8.565971 -11.252773 -5.639407 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.112558 -2.733202 1.978989 3.442172 9.017911 9.034316 +test -3.112611 -2.733093 1.979007 3.442172 9.017787 9.034261 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.740286 -8.764347 -8.678247 -3.616866 -3.240571 1.996761 +test 11.740254 -8.764409 -8.678137 -3.616919 -3.240482 1.996763 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 2.176667 11.895701 11.930064 13.728245 -215.22338023 0.0 0.0 +test 2.176678 11.895697 11.930005 13.729038 -215.22339331 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP.param .param) 2> test.err.141216.inp=Si-B3LYP.param >&2 && mv $(basename Si-B3LYP.param .param).castep test.out.141216.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -9.985935 -7.176373 -1.393731 -1.361188 3.663287 +test 0.0 0.0 -9.985968 -7.176341 -1.393813 -1.36113 3.663238 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.164848 5.19553 9.796658 13.35757 -11.014668 -5.376782 +test 5.164717 5.195507 9.79664 13.357578 -11.014689 -5.376766 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.169116 -1.138613 3.934287 5.325498 5.352162 9.841244 +test -1.169198 -1.138579 3.934234 5.325386 5.352134 9.841234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.291832 -12.10068 -2.183007 -0.532367 -0.507322 4.263896 +test 10.291807 -12.100704 -2.182959 -0.532449 -0.507192 4.263841 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.89628 4.897899 7.401834 9.380107 -12.391905 0.023206 +test 4.896125 4.897849 7.401814 9.380046 -12.391927 0.023124 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.041885 0.440381 4.131922 4.136765 4.152367 5.433483 +test 0.042083 0.440462 4.131826 4.136709 4.152198 5.433413 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.115116 -12.000129 -1.841315 -1.237362 -0.915069 3.353704 +test 10.115101 -12.000152 -1.841027 -1.237445 -0.914954 3.353665 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.996901 6.001377 6.255451 8.781786 -10.522843 -5.075795 +test 5.996592 6.001323 6.255441 8.781738 -10.522864 -5.075708 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.592494 -2.247427 2.397429 3.861788 9.131029 9.178487 +test -2.592566 -2.247357 2.397411 3.86177 9.130969 9.178396 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.909249 -8.092097 -8.035703 -3.075665 -2.736073 2.433859 +test 11.909217 -8.092169 -8.035632 -3.075733 -2.73602 2.433868 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 2.606312 12.019845 12.079799 13.755614 -213.51267119 0.0 0.0 +test 2.606269 12.019771 12.079751 13.755633 -213.5126793 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-spin.param >&2 && mv $(basename Si-B3LYP-spin.param .param).castep test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.000742 0.0 0.0 -9.985937 -7.176402 -1.393764 -1.361171 +test 0.000379 0.0 0.0 -9.985922 -7.176356 -1.393743 -1.361176 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.663274 5.164841 5.195553 9.796642 13.357519 -12.391916 +test 3.66335 5.164796 5.195554 9.796667 13.357576 -12.391894 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.023179 0.041897 0.440396 4.131938 4.136737 4.15231 +test 0.023158 0.041887 0.440445 4.131967 4.13682 4.152325 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.433477 10.115169 -8.09214 -8.035711 -3.075688 -2.73603 +test 5.433501 10.115178 -8.092132 -8.035658 -3.075664 -2.736035 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.433853 2.606255 12.01983 12.079832 13.755574 -9.98592 +test 2.433902 2.606274 12.019866 12.079809 13.755612 -9.985903 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.176397 -1.393735 -1.361172 3.663264 5.164823 5.19554 +test -7.176396 -1.393722 -1.361091 3.663233 5.16483 5.195583 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.796627 13.357526 -12.391912 0.023223 0.041905 0.440382 +test 9.79664 13.357529 -12.391889 0.023245 0.042059 0.44038 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.13196 4.136734 4.152295 5.433484 10.115127 -8.092123 +test 4.131909 4.136768 4.152229 5.433519 10.115168 -8.092126 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.035707 -3.075669 -2.736028 2.43384 2.606234 12.019846 +test -8.035658 -3.075648 -2.736024 2.433862 2.606252 12.019882 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 12.079829 13.755625 -213.51266728 0.0 0.0 0.0 0.0 0.0 +test 12.079848 13.755619 -213.51266899 -0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 +test -0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX.param .param) 2> test.err.141216.inp=Si-sX.param >&2 && mv $(basename Si-sX.param .param).castep test.out.141216.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -10.312892 -7.298689 -1.357805 -1.223789 2.788567 +test 0.0 0.0 -10.312825 -7.298613 -1.357567 -1.223853 2.788579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.268618 4.544285 8.775625 12.710001 -11.398609 -5.435896 +test 4.268542 4.544387 8.775624 12.710036 -11.398547 -5.435814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.126347 -0.985077 3.06797 4.449628 4.717385 8.999946 +test -1.126109 -0.985142 3.067983 4.44957 4.717486 8.999964 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.629713 -12.558422 -2.151489 -0.505491 -0.343652 3.455621 +test 9.629822 -12.558364 -2.151397 -0.505241 -0.343718 3.455639 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.093242 4.282535 6.823992 8.651713 -12.883476 -0.017625 +test 4.093238 4.28261 6.824086 8.651778 -12.88342 -0.017365 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.168796 0.418253 3.373205 3.54596 3.562587 4.815103 +test 0.168724 0.418375 3.373227 3.546021 3.562592 4.81519 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.143364 -12.451889 -1.957772 -1.108304 -0.973401 2.513603 +test 9.143352 -12.451832 -1.957618 -1.108345 -0.973265 2.513646 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.442304 5.453239 5.491829 8.153125 -10.882215 -5.213426 +test 5.442349 5.453271 5.491907 8.153187 -10.882155 -5.21332 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.477325 -2.348666 1.475475 2.91979 8.656667 8.686038 +test -2.477351 -2.348538 1.475507 2.919843 8.656747 8.686063 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.391651 -8.344956 -8.265295 -2.967837 -2.83712 1.462757 +test 11.391756 -8.345023 -8.265076 -2.96786 -2.836996 1.462691 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 1.637756 11.667966 11.738352 13.248599 -214.55080405 0.0 0.0 +test 1.637906 11.66803 11.73839 13.248707 -214.550806 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 -0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-spin.param .param) 2> test.err.141216.inp=Si-sX-spin.param >&2 && mv $(basename Si-sX-spin.param .param).castep test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.000962 0.0 0.0 -10.312856 -7.298526 -1.357324 -1.223961 +test 0.000902 0.0 0.0 -10.312805 -7.298574 -1.357662 -1.223752 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.788507 4.268396 4.544476 8.775671 12.710041 -12.883397 +test 2.788771 4.268593 4.544379 8.775648 12.710091 -12.883371 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.017124 0.168585 0.41836 3.373189 3.546072 3.562589 +test -0.017476 0.168774 0.418369 3.373309 3.546159 3.562642 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.815191 9.143458 -8.345222 -8.264852 -2.967917 -2.836931 +test 4.815285 9.143348 -8.344943 -8.265063 -2.967776 -2.837088 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.462567 1.638194 11.668006 11.738361 13.248822 -10.31278 +test 1.462843 1.637907 11.668005 11.738509 13.248666 -10.312701 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.29847 -1.357446 -1.224062 2.788654 4.268544 4.54451 +test -7.2987 -1.357538 -1.223644 2.788596 4.268637 4.544521 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.775621 12.71014 -12.883378 -0.017313 0.168568 0.418671 +test 8.775607 12.710012 -12.883344 -0.017289 0.168926 0.418256 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.373305 3.545951 3.562745 4.815291 9.143321 -8.345118 +test 3.373178 3.546238 3.562535 4.815393 9.143381 -8.344909 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.264904 -2.967989 -2.836711 1.462591 1.638033 11.668329 +test -8.265038 -2.967674 -2.83703 1.462711 1.637811 11.668008 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 11.738314 13.248827 -214.55079103 0.0 0.0 0.0 0.0 0.0 +test 11.738665 13.248683 -214.55080378 -0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ScC-LDAU-spin.param .param) 2> test.err.141216.inp=ScC-LDAU-spin.param >&2 && mv $(basename ScC-LDAU-spin.param .param).castep test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.29216 -0.66 0.66 -39.301206 -18.88456 -18.88456 -18.107998 +test 1.28908 -0.66 0.66 -39.302919 -18.885206 -18.885206 -18.111879 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.21533 6.030513 6.030513 10.816105 12.087433 12.087433 +test -0.214825 6.032479 6.032479 10.81464 12.081823 12.081823 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.209986 13.406429 17.293991 19.609678 22.890994 -39.304607 +test 13.210536 13.40585 17.293633 19.608123 22.891816 -39.30632 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.879243 -18.872165 -18.108972 -0.224457 6.010337 6.067498 +test -18.879889 -18.872812 -18.112853 -0.223943 6.012275 6.069468 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.680276 12.101226 12.257627 13.236372 13.45039 17.251018 +test 10.678408 12.095618 12.252415 13.236912 13.449813 17.250675 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.565162 22.893907 -39.314495 -18.85984 -18.836122 -18.111855 +test 19.563709 22.894623 -39.316208 -18.860486 -18.836769 -18.115736 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.254486 5.96284 6.177075 10.398181 12.142264 12.639878 +test -0.253944 5.964705 6.179057 10.39582 12.136663 12.635144 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.297012 13.592979 17.133295 19.450354 22.909118 -39.331483 +test 13.297458 13.592466 17.132994 19.449179 22.909567 -39.333196 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.842548 -18.779495 -18.117539 -0.313915 5.895769 6.352501 +test -18.843199 -18.780141 -18.121419 -0.313331 5.897528 6.354502 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.0931 12.208384 13.092399 13.350463 13.816297 16.930884 +test 10.090441 12.20279 13.087931 13.350786 13.815826 16.930641 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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Eigenvalue Eigenvalue +benchmark 19.160486 22.998847 -39.420076 -18.717985 -18.576348 -18.157902 +test 19.160675 22.998351 -39.421791 -18.718638 -18.576998 -18.161777 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.771854 6.035564 7.156337 9.398102 12.499723 13.544751 +test -0.771127 6.037039 7.158423 9.395182 12.494137 13.544872 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.314819 14.349914 16.109354 19.19176 23.118239 -39.461156 +test 14.314049 14.34558 16.109325 19.192378 23.117538 -39.462874 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.662479 -18.506707 -18.169761 -1.0338 6.251439 7.485666 +test -18.663135 -18.507356 -18.173634 -1.033044 6.252874 7.487784 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.269253 12.636693 13.608225 14.311748 14.66275 15.770842 +test 9.266353 12.631111 13.608238 14.310951 14.658367 15.770883 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.261081 23.343 -39.507516 -18.601199 -18.446785 -18.183693 +test 19.261998 23.342141 -39.509236 -18.601857 -18.447438 -18.187563 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.341352 6.565328 7.824236 9.205164 12.786087 13.659672 +test -1.340576 6.566763 7.826386 9.202334 12.780509 13.659512 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.241075 14.827295 15.429772 19.259133 23.548108 -39.555947 +test 14.240376 14.822835 15.429873 19.2602 23.54707 -39.557672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.52939 -18.394395 -18.195101 -1.675455 6.956655 8.165969 +test -18.530049 -18.395051 -18.198966 -1.674672 6.958129 8.168151 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.195256 12.940658 13.685267 14.15605 14.905596 15.078636 +test 9.192544 12.935083 13.68479 14.155632 14.901062 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13.566297 14.016808 14.370568 14.617287 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.456396 23.556827 -39.684231 -18.357647 -18.301076 -18.240212 +test 18.457354 23.555537 -39.685973 -18.358311 -18.301742 -18.244066 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.626766 8.421971 9.11559 9.425597 13.33472 13.480885 +test -2.625979 8.423781 9.117886 9.423461 13.329117 13.479713 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.94663 14.0354 14.33065 18.008237 23.706193 -39.709327 +test 13.946856 14.035638 14.325691 18.009062 23.70477 -39.711075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.316865 -18.285215 -18.252183 -2.857686 8.924439 9.380088 +test -18.31753 -18.285883 -18.256034 -2.856897 8.926434 9.382433 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.552009 13.398025 13.434613 13.730257 13.850504 14.040013 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13.615429 13.636784 +test 9.758203 13.273157 13.312544 13.556649 13.615551 13.631224 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.016133 24.259278 -39.733664 -18.266486 -18.265742 -18.265742 +test 17.016564 24.257571 -39.735422 -18.270331 -18.266413 -18.266413 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.158181 9.792123 9.792756 9.792756 13.25236 13.252708 +test -3.157386 9.790765 9.795222 9.795222 13.251051 13.252869 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.578937 13.578937 13.579209 16.941538 24.316655 -39.73123 +test 13.573311 13.573311 13.579293 16.941935 24.31518 -39.732986 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.27666 -18.264825 -18.264081 -3.122752 9.651153 9.757341 +test -18.277331 -18.268671 -18.264753 -3.121958 9.653556 9.755902 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.757962 13.258419 13.332382 13.584025 13.618063 13.618345 +test 9.760388 13.257467 13.332207 13.5784 13.612509 13.618475 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.019772 24.221289 -39.719371 -18.31052 -18.259971 -18.259226 +test 17.020205 24.220278 -39.721124 -18.311188 -18.263819 -18.259899 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.01275 9.277414 9.658927 9.65952 13.276513 13.537031 +test -3.011958 9.279682 9.657271 9.661837 13.275561 13.536878 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.59895 13.7303 13.730609 17.241261 23.949437 -39.68745 +test 13.593326 13.724938 13.730862 17.241783 23.948505 -39.689196 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.369271 -18.252294 -18.25155 -2.821226 8.770392 9.512023 +test -18.369935 -18.256145 -18.252222 -2.820434 8.772525 9.510068 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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Eigenvalue Eigenvalue +benchmark 9.148302 13.407647 13.706745 14.449526 14.449958 14.515794 +test 9.150172 13.406649 13.701134 14.444964 14.450767 14.515569 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.351525 22.492831 -39.415644 -18.663035 -18.213212 -18.212466 +test 18.352285 22.492142 -39.417365 -18.663685 -18.217072 -18.213138 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.832084 7.161251 8.964586 8.965011 13.475469 13.743051 +test -1.831263 7.163126 8.961713 8.966758 13.474447 13.737438 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.694714 14.695184 14.948548 18.711606 21.944456 -39.292533 +test 14.690345 14.696163 14.948277 18.712373 21.943842 -39.294246 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.780472 -18.201703 -18.200956 -1.465029 6.7256 8.804393 +test -18.781119 -18.205565 -18.201629 -1.46419 6.727434 8.80129 + Eigenvalue 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Eigenvalue Eigenvalue Eigenvalue +benchmark -18.816725 -18.63504 -18.313521 -0.4574 6.825474 8.57197 +test -18.816907 -18.634828 -18.313874 -0.466161 6.820539 8.570679 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.619324 11.64721 13.327358 14.465914 14.777297 15.945658 +test 9.625227 11.656613 13.321052 14.464861 14.780378 15.94523 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.044245 23.732422 -39.659074 -18.752392 -18.57689 -18.327051 +test 20.043072 23.731502 -39.659283 -18.752511 -18.576678 -18.327401 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.637577 7.137624 8.933106 9.602236 11.801153 13.360716 +test -0.644245 7.132258 8.931746 9.607842 11.81044 13.354461 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.385826 14.878233 15.638163 20.134112 24.007596 -39.707643 +test 14.38465 14.881514 15.637669 20.132779 24.006533 -39.707856 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.676214 -18.526283 -18.338025 -0.864473 7.554242 9.298881 +test -18.676248 -18.52607 -18.338372 -0.869317 7.548676 9.297456 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.659424 11.960194 13.389596 14.27156 14.877183 15.317467 +test 9.664634 11.969363 13.38346 14.270201 14.880706 15.316917 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.082059 24.05728 -39.754544 -18.609847 -18.491892 -18.353569 +test 20.080633 24.05635 -39.754734 -18.609786 -18.491675 -18.353916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.122289 8.057345 9.653452 9.77446 12.089841 13.372672 +test -1.12567 8.051784 9.651958 9.77926 12.098932 13.366573 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.141414 14.681289 14.987222 19.832073 23.97973 -39.794803 +test 14.139905 14.685118 14.98662 19.830646 23.978981 -39.794951 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.550494 -18.461741 -18.36532 -1.384495 8.617524 9.952109 +test -18.550359 -18.46152 -18.365669 -1.386774 8.612115 9.956401 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.003936 12.233256 13.323069 14.007152 14.39491 14.650383 +test 10.002377 12.24225 13.316919 14.005537 14.399125 14.649743 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.448502 23.992296 -39.826236 -18.494817 -18.437596 -18.380813 +test 19.447149 23.991603 -39.826338 -18.494629 -18.437371 -18.381163 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.629881 9.230939 10.183531 10.338835 12.357954 13.252966 +test -1.631422 9.225867 10.187234 10.337209 12.366868 13.246423 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.863741 13.973431 14.322114 18.995091 24.105505 -39.848335 +test 13.862284 13.978171 14.321454 18.993849 24.104815 -39.848403 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.454107 -18.422886 -18.391981 -1.840143 9.855084 10.460212 +test -18.453891 -18.422657 -18.392334 -1.841264 9.850509 10.463143 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.643462 12.457989 13.139138 13.525765 13.716657 14.009505 +test 10.641764 12.466842 13.131685 13.53122 13.715729 14.008846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.549769 24.279097 -39.861938 -18.430006 -18.41277 -18.399384 +test 18.548646 24.278394 -39.86199 -18.429777 -18.412538 -18.39974 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.000592 10.450118 10.760708 10.903943 12.536959 12.930845 +test -2.001529 10.446273 10.762576 10.902167 12.545764 12.922034 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.099153 13.58729 13.739211 18.181922 24.455479 -39.868511 +test 13.10562 13.587033 13.738577 18.180904 24.454766 -39.868559 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.411191 -18.406865 -18.403607 -2.100705 10.941169 11.03282 +test -18.410957 -18.406631 -18.403965 -2.101592 10.938424 11.033275 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.088462 12.586247 12.721381 12.752976 13.50273 13.546489 +test 11.086616 12.595022 12.711232 12.760817 13.502777 13.545895 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.945032 24.593923 -39.87044 -18.40503 -18.404951 -18.404951 +test 17.944081 24.593206 -39.870487 -18.405389 -18.404716 -18.404716 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.134725 11.156925 11.156925 11.157177 12.601933 12.602962 +test -2.135606 11.155048 11.155048 11.156696 12.590891 12.611727 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.602962 13.474726 13.474851 17.862932 24.645779 -39.868052 +test 12.611727 13.474278 13.474821 17.862006 24.645016 -39.868099 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.415173 -18.403528 -18.403449 -2.098175 10.985091 11.023551 +test -18.414939 -18.403886 -18.403216 -2.099058 10.98329 11.020623 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.023892 12.608153 12.73979 12.740736 13.479722 13.569849 +test 11.024415 12.616914 12.729755 12.748525 13.479649 13.569399 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.94879 24.554767 -39.856267 -18.44699 -18.399114 -18.399036 +test 17.947839 24.554295 -39.856314 -18.446758 -18.39947 -18.398805 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.98445 10.55156 10.719043 10.719524 12.623367 13.058602 +test -1.985344 10.5499 10.714454 10.721621 12.632115 13.050096 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.059419 13.494809 13.795515 18.18631 24.294487 -39.824292 +test 13.065718 13.494735 13.795004 18.185301 24.294041 -39.824341 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.502523 -18.392065 -18.391987 -1.785638 9.987297 10.3577 +test -18.502293 -18.392419 -18.391759 -1.78655 9.985765 10.351755 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.358296 12.64754 13.446345 13.447068 13.520467 14.078187 +test 10.361652 12.65627 13.438986 13.452238 13.52039 14.077653 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.524987 23.898801 -39.761731 -18.574811 -18.380563 -18.380485 +test 18.523914 23.89838 -39.761787 -18.574585 -18.380914 -18.38026 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.499336 9.387578 9.994173 9.994857 12.684414 13.557409 +test -1.500276 9.386155 9.987187 9.999157 12.693115 13.557328 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.894298 13.894954 14.398777 18.905326 23.414231 -39.667393 +test 13.887754 13.899317 14.398248 18.90421 23.413837 -39.667458 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.671314 -18.36495 -18.364871 -1.140908 8.794434 9.649544 +test -18.671088 -18.365301 -18.364645 -1.141888 8.793098 9.641695 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.650301 12.734202 13.605704 14.347575 14.348185 14.767214 +test 9.655367 12.742864 13.605619 14.341618 14.351947 14.766703 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.279542 22.891247 -39.550514 -18.783347 -18.354826 -18.354747 +test 19.27842 22.890879 -39.550592 -18.783122 -18.355178 -18.354521 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.743232 8.24368 9.33593 9.336752 12.770303 13.663584 +test -0.74426 8.242413 9.327316 9.342483 12.778943 13.663494 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.72586 14.726439 15.184765 19.6041 22.361205 -39.426244 +test 14.720296 14.729758 15.184276 19.603005 22.360859 -39.426336 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.896715 -18.343658 -18.343578 -0.348457 7.770596 9.073641 +test -18.896491 -18.344012 -18.343349 -0.349537 7.769387 9.064409 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.074515 12.806503 13.727519 15.075259 15.075818 15.660485 +test 9.080775 12.81512 13.727425 15.069961 15.078809 15.66002 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.863508 21.870688 -39.310534 -18.994922 -18.326344 -18.326264 +test 19.862478 21.87036 -39.31064 -18.994696 -18.326702 -18.326031 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.003261 7.390901 8.855496 8.856412 12.904618 13.790377 +test -0.00439 7.389735 8.845772 8.86309 12.913144 13.790278 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.425212 15.425757 16.153192 20.041633 21.452355 -39.22014 +test 15.420105 15.428493 16.152755 20.040703 21.452041 -39.220257 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -19.07577 -18.321954 -18.321874 0.259423 7.112169 8.69084 +test -19.075543 -18.322317 -18.321636 0.258256 7.111033 8.680714 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.691791 12.912222 13.844431 15.634621 15.635161 16.621696 +test 8.698807 12.920756 13.844329 15.6296 15.637735 16.621285 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.114809 21.130621 -39.162987 -19.129826 -18.315703 -18.315622 +test 20.114001 21.130317 -39.16311 -19.1296 -18.316069 -18.31538 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.422153 6.934772 8.600663 8.601631 12.924185 13.88531 +test 0.42096 6.933655 8.590323 8.608827 12.932717 13.885207 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.785267 15.785804 16.970198 20.090326 20.929072 -39.143434 +test 15.78029 15.788283 16.969802 20.089628 20.928775 -39.14356 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -19.146923 -18.314462 -18.31438 0.476769 6.877921 8.567022 +test -19.146697 -18.314829 -18.314137 0.475568 6.87681 8.556603 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.567997 12.928598 13.898544 15.836998 15.837535 17.110538 +test 8.575259 12.93713 13.89844 15.832032 15.839983 17.11015 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 20.07372 20.860114 -1421.33684772 0.0 0.0 0.0 0.0 0.0 +test 20.073068 20.859818 -1421.3368392 0.0 0.0 0.0 0.0 0.0 + Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -1421.3371177 0.0 0.0 1.0 1.0 -145.3025 +test 0.0 -1421.33711399 0.0 0.0 1.0 1.0 -145.3025 + PS_Energy Pseudo Pseudo Species Species Spin Spin Spin +benchmark -1271.3835 C Sc C Sc 0.999391 1.23 -0.23 +test -1271.3835 C Sc C Sc 0.999588 1.23 -0.23 + Total Total d d f f k k k k k k +benchmark 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 +test 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 + k k k k k k k k k k k +benchmark 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 +test 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 + k k k k k k k k k k k +benchmark 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 +test 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 + k k k k k k k k k k k +benchmark 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 +test 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 + k k k k k k k k k k k +benchmark 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 +test 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 + k k k k k k k k k k k +benchmark 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 +test 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 + k k k k k k k k k k k +benchmark 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 +test 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 + k k k k k k k k k k k +benchmark 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 +test 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 + k k k k k k k k k k k +benchmark 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 +test 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 + k k k k k k k k k k k +benchmark 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 +test 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 + k k k k k k k k k k k +benchmark 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 +test 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 + k k k k k k k k k k k +benchmark 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 +test 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 + k k k k k k k k k k k +benchmark 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 +test 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 + k k k k k k k k k k k +benchmark 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 +test 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 + k k k k k k k k k k k +benchmark 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 +test 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 + k k k k k k k k p p s s +benchmark 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 +test 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-Phonon.param .param) 2> test.err.141216.inp=Si-HSE-Phonon.param >&2 && mv $(basename Si-HSE-Phonon.param .param).castep test.out.141216.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -214.36526467 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -214.36516102 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 571.258 571.258 571.258 Si Si Si 4.0 4.0 0.0 +test 571.154 571.154 571.154 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 +test 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-Phonon.param .param) 2> test.err.141216.inp=Si-PBE0-Phonon.param >&2 && mv $(basename Si-PBE0-Phonon.param .param).castep test.out.141216.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.0103851 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -215.0102109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 571.906 571.906 571.906 Si Si Si 4.0 4.0 0.0 +test 570.173 570.173 570.173 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 +test 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ScC-LDAU-Phonon.param .param) 2> test.err.141216.inp=ScC-LDAU-Phonon.param >&2 && mv $(basename ScC-LDAU-Phonon.param .param).castep test.out.141216.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + AbsSpin Charge Charge Energy Force Force Force Force Force +benchmark 1.28911 -0.66 0.66 -1421.33682134 0.0 0.0 0.0 0.0 0.0 +test 1.28546 -0.66 0.66 -1421.33681065 0.0 0.0 0.0 0.0 0.0 + Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -1421.33709742 0.0 0.0 1.0 1.0 -145.3025 +test 0.0 -1421.33709041 0.0 0.0 1.0 1.0 -145.3025 + PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -1271.3835 -0.033205 -0.023289 -0.023289 281.93 286.466 286.466 +test -1271.3835 -0.033217 -0.023461 -0.023461 284.168 284.168 284.646 + Pseudo Pseudo Species Species Spin Spin Spin Total Total +benchmark C Sc C Sc 0.999612 1.22 -0.22 4.66 10.34 +test C Sc C Sc 0.999719 1.22 -0.22 4.66 10.34 + d d f f p p q q q s s +benchmark 0.0 1.66 0.0 0.0 3.2 6.52 0.0 0.0 0.0 1.47 2.16 +test 0.0 1.66 0.0 0.0 3.2 6.52 0.0 0.0 0.0 1.47 2.16 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-Phonon.param .param) 2> test.err.141216.inp=Si-sX-Phonon.param >&2 && mv $(basename Si-sX-Phonon.param .param).castep test.out.141216.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -214.39980594 0.0 0.0 -0.0 -0.0 0.0 0.0 +test 0.0 0.0 -214.39984514 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 554.93 554.93 554.93 Si Si Si 4.0 4.0 0.0 +test 555.339 555.339 555.339 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 +test 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-Phonon.param .param) 2> test.err.141216.inp=Si-HF-Phonon.param >&2 && mv $(basename Si-HF-Phonon.param .param).castep test.out.141216.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -208.19168466 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -208.19269111 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 704.235 704.235 704.235 Si Si Si 4.0 4.0 0.0 +test 702.238 702.238 702.238 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.75 2.75 0.0 0.0 0.0 1.25 1.25 +test 0.0 0.0 0.0 2.75 2.75 0.0 0.0 0.0 1.25 1.25 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-Phonon.param .param) 2> test.err.141216.inp=Si-B3LYP-Phonon.param >&2 && mv $(basename Si-B3LYP-Phonon.param .param).castep test.out.141216.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -213.31829794 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -213.31820008 -0.0 0.0 0.0 0.0 0.0 -0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 550.414 550.414 550.414 Si Si Si 4.0 4.0 0.0 +test 550.183 550.183 550.183 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 +test 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-stress.param .param) 2> test.err.141216.inp=Si-B3LYP-stress.param >&2 && mv $(basename Si-B3LYP-stress.param .param).castep test.out.141216.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -212.86939996 -213.07506268 -213.22565144 -0.21394 +test 0.0 0.0 -212.86940006 -213.07506269 -213.22565144 -0.21394 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.6616 -1.6616 0.21394 1.6616 1.6616 0.0 1.0 2.0 +test -1.6616 -1.6616 0.21394 1.6616 1.6616 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si 65.1961 2.75317 2.75317 66.1205 +test -101.3043 Si Si Si 65.1961 2.75317 2.75317 66.1205 + Stress Stress Total Total d d dEtot/dlogE f f p p s +benchmark 6.67279 66.1205 4.0 4.0 0.0 0.0 -3.926338 0.0 0.0 2.71 2.71 1.29 +test 6.67278 66.1205 4.0 4.0 0.0 0.0 -3.926336 0.0 0.0 2.71 2.71 1.29 + s +benchmark 1.29 +test 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-stress-spin.param .param) 2> test.err.141216.inp=Si-sX-stress-spin.param >&2 && mv $(basename Si-sX-stress-spin.param .param).castep test.out.141216.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 6.7e-05 2.2e-05 5e-06 0.0 0.0 -213.95891788 -214.15693243 +test 4e-05 7e-06 1e-06 0.0 0.0 -213.95891778 -214.15693243 + Energy Force Force Force Force Force Force +benchmark -214.30361849 -0.24612 -1.73299 -1.73299 0.24612 1.73299 1.73299 +test -214.30361849 -0.24612 -1.73299 -1.73299 0.24612 1.73299 1.73299 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total +benchmark 0.0 0.0 -4.25715 3.08331 3.08331 -3.15967 7.39327 -3.15967 4.0 +test 0.0 0.0 -4.25716 3.08331 3.08331 -3.15968 7.39327 -3.15968 4.0 + Total d d dEtot/dlogE f f p p s s +benchmark 4.0 0.0 0.0 -3.797804 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 0.0 0.0 -3.797805 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-stress.param .param) 2> test.err.141216.inp=Si-HSE-stress.param >&2 && mv $(basename Si-HSE-stress.param .param).castep test.out.141216.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.86312575 -214.06450844 -214.21145276 -0.18905 +test 0.0 0.0 -213.86312935 -214.06451265 -214.21145696 -0.18905 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.6547 -1.6547 0.18905 1.6547 1.6547 0.0 1.0 2.0 +test -1.6547 -1.6547 0.18905 1.6547 1.6547 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress +benchmark -101.3043 Si Si Si -0.389235 3.26752 3.26752 +test -101.3043 Si Si Si -0.389255 3.26752 3.26752 + Stress Stress Stress Total Total d d dEtot/dlogE f f +benchmark 0.562535 7.85178 0.562535 4.0 4.0 0.0 0.0 -3.83937 0.0 0.0 +test 0.562515 7.85178 0.562515 4.0 4.0 0.0 0.0 -3.839376 0.0 0.0 + p p s s +benchmark 2.71 2.71 1.29 1.29 +test 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-sX-stress.param .param) 2> test.err.141216.inp=Si-sX-stress.param >&2 && mv $(basename Si-sX-stress.param .param).castep test.out.141216.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.95891781 -214.15693243 -214.30361849 -0.24612 +test 0.0 0.0 -213.95891796 -214.15693244 -214.30361849 -0.24612 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.73299 -1.73299 0.24612 1.73299 1.73299 0.0 1.0 2.0 +test -1.73299 -1.73299 0.24612 1.73299 1.73299 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si -4.25715 3.08331 3.08331 -3.15968 +test -101.3043 Si Si Si -4.25715 3.0833 3.0833 -3.15967 + Stress Stress Total Total d d dEtot/dlogE f f p p +benchmark 7.39328 -3.15968 4.0 4.0 0.0 0.0 -3.797805 0.0 0.0 2.71 2.71 +test 7.39329 -3.15967 4.0 4.0 0.0 0.0 -3.797803 0.0 0.0 2.71 2.71 + s s +benchmark 1.29 1.29 +test 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HSE-stress-spin.param .param) 2> test.err.141216.inp=Si-HSE-stress-spin.param >&2 && mv $(basename Si-HSE-stress-spin.param .param).castep test.out.141216.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.001733 0.000404 2.7e-05 0.0 0.0 -213.86312509 -214.06450832 +test 0.000192 4.6e-05 4e-06 0.0 0.0 -213.86312917 -214.06451263 + Energy Force Force Force Force Force Force +benchmark -214.21145276 -0.18905 -1.6547 -1.6547 0.18905 1.6547 1.6547 +test -214.21145696 -0.18905 -1.6547 -1.6547 0.18905 1.6547 1.6547 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 + Spin Spin Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -0.389217 3.26763 3.26763 0.562504 7.85167 0.562504 +test -0.0 -0.0 -0.38926 3.26752 3.26752 0.562509 7.85177 0.562509 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.839377 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 4.0 0.0 0.0 -3.839379 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename ScC-LDAU-stress.param .param) 2> test.err.141216.inp=ScC-LDAU-stress.param >&2 && mv $(basename ScC-LDAU-stress.param .param).castep test.out.141216.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 1.26384 1.28607 1.29042 -0.66 0.66 -1421.06884208 -1421.29433613 +test 1.26385 1.28607 1.29042 -0.66 0.66 -1421.06884189 -1421.29433607 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -1421.33684502 0.0 0.0 0.0 0.0 0.0 0.0 -1421.06914908 +test -1421.33684501 0.0 0.0 0.0 0.0 0.0 0.0 -1421.06914886 + FreeEnergy FreeEnergy Identity_Diff Identity_Diff Ion Ion +benchmark -1421.29462127 -1421.33711771 0.0 0.0 1.0 1.0 +test -1421.29462124 -1421.3371177 0.0 0.0 1.0 1.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Spin Spin +benchmark -145.3025 -1271.3835 C Sc C Sc 0.999413 0.999461 +test -145.3025 -1271.3835 C Sc C Sc 0.99937 0.999461 + Spin Spin Spin Stress Stress Stress Stress +benchmark 0.999483 1.23 -0.23 -1.09852 0.0 0.0 -1.09852 +test 0.999483 1.23 -0.23 -1.09874 0.0 0.0 -1.09874 + Stress Stress Total Total d d dEtot/dlogE f f p p +benchmark -0.0 -1.08478 4.66 10.34 0.0 1.66 -4.494692 0.0 0.0 3.2 6.52 +test -0.0 -1.08432 4.66 10.34 0.0 1.66 -4.494695 0.0 0.0 3.2 6.52 + s s +benchmark 1.47 2.16 +test 1.47 2.16 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-stress-spin.param .param) 2> test.err.141216.inp=Si-PBE0-stress-spin.param >&2 && mv $(basename Si-PBE0-stress-spin.param .param).castep test.out.141216.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.000629 0.00015 1.2e-05 0.0 0.0 -214.61946804 -214.82059643 +test 0.000237 5.7e-05 4e-06 0.0 0.0 -214.61946805 -214.82059645 + Energy Force Force Force Force Force Force +benchmark -214.96712844 -0.20276 -1.66487 -1.66487 0.20276 1.66487 1.66487 +test -214.96712844 -0.20276 -1.66487 -1.66487 0.20276 1.66487 1.66487 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total Total +benchmark -0.0 -0.0 93.3822 1.85829 1.85829 94.3616 6.55429 94.3616 4.0 4.0 +test 0.0 0.0 93.3822 1.85829 1.85829 94.3616 6.55429 94.3616 4.0 4.0 + d d dEtot/dlogE f f p p s s +benchmark 0.0 0.0 -3.832186 0.0 0.0 2.71 2.71 1.29 1.29 +test 0.0 0.0 -3.832186 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-stress-spin.param .param) 2> test.err.141216.inp=Si-HF-stress-spin.param >&2 && mv $(basename Si-HF-stress-spin.param .param).castep test.out.141216.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.000368 0.00013 3.4e-05 0.0 0.0 -208.10798102 -208.2999115 +test 0.000496 0.000184 5.1e-05 0.0 0.0 -208.10798206 -208.29991157 + Energy Force Force Force Force Force Force +benchmark -208.44566334 -0.36317 -2.05855 -2.05855 0.36317 2.05855 2.05855 +test -208.44566334 -0.36316 -2.05854 -2.05854 0.36316 2.05854 2.05854 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total Total +benchmark -0.0 -0.0 363.133 2.59831 2.59831 364.922 7.42938 364.922 4.0 4.0 +test -0.0 -0.0 363.133 2.59836 2.59836 364.922 7.42941 364.922 4.0 4.0 + d d dEtot/dlogE f f p p s s +benchmark 0.0 0.0 -3.717905 0.0 0.0 2.73 2.73 1.27 1.27 +test 0.0 0.0 -3.717893 0.0 0.0 2.73 2.73 1.27 1.27 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE0-stress.param .param) 2> test.err.141216.inp=Si-PBE0-stress.param >&2 && mv $(basename Si-PBE0-stress.param .param).castep test.out.141216.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.61946947 -214.82059644 -214.96712844 -0.20276 +test 0.0 0.0 -214.6194679 -214.82059644 -214.96712844 -0.20276 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.66487 -1.66487 0.20276 1.66487 1.66487 0.0 1.0 2.0 +test -1.66487 -1.66487 0.20276 1.66487 1.66487 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si 93.3823 1.85829 1.85829 94.3617 +test -101.3043 Si Si Si 93.3822 1.85829 1.85829 94.3616 + Stress Stress Total Total d d dEtot/dlogE f f p p s +benchmark 6.55429 94.3617 4.0 4.0 0.0 0.0 -3.83217 0.0 0.0 2.71 2.71 1.29 +test 6.55429 94.3616 4.0 4.0 0.0 0.0 -3.832188 0.0 0.0 2.71 2.71 1.29 + s +benchmark 1.29 +test 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-B3LYP-stress-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-stress-spin.param >&2 && mv $(basename Si-B3LYP-stress-spin.param .param).castep test.out.141216.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 1.9e-05 1e-06 0.0 0.0 0.0 -212.86940003 -213.07506269 +test 0.00027 9e-06 1e-06 0.0 0.0 -212.86939999 -213.07506269 + Energy Force Force Force Force Force Force +benchmark -213.22565144 -0.21394 -1.6616 -1.6616 0.21394 1.6616 1.6616 +test -213.22565144 -0.21394 -1.6616 -1.6616 0.21394 1.6616 1.6616 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total Total +benchmark -0.0 -0.0 65.1961 2.75317 2.75317 66.1205 6.67278 66.1205 4.0 4.0 +test -0.0 -0.0 65.1961 2.75317 2.75317 66.1205 6.67278 66.1205 4.0 4.0 + d d dEtot/dlogE f f p p s s +benchmark 0.0 0.0 -3.926337 0.0 0.0 2.71 2.71 1.29 1.29 +test 0.0 0.0 -3.926337 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-HF-stress.param .param) 2> test.err.141216.inp=Si-HF-stress.param >&2 && mv $(basename Si-HF-stress.param .param).castep test.out.141216.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -208.10798229 -208.29991154 -208.44566334 -0.36316 +test 0.0 0.0 -208.10798198 -208.29991151 -208.44566334 -0.36316 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -2.05854 -2.05854 0.36316 2.05854 2.05854 0.0 1.0 2.0 +test -2.05854 -2.05854 0.36316 2.05854 2.05854 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si 363.133 2.59836 2.59836 364.922 +test -101.3043 Si Si Si 363.133 2.59835 2.59835 364.922 + Stress Stress Total Total d d dEtot/dlogE f f p p s +benchmark 7.42941 364.922 4.0 4.0 0.0 0.0 -3.717891 0.0 0.0 2.73 2.73 1.27 +test 7.42941 364.922 4.0 4.0 0.0 0.0 -3.717894 0.0 0.0 2.73 2.73 1.27 + s +benchmark 1.27 +test 1.27 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA.param .param) 2> test.err.141216.inp=Si-LDA.param >&2 && mv $(basename Si-LDA.param .param).castep test.out.141216.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.912081 -6.912078 -3.435158 -3.435157 4.882574 +test 0.0 0.0 -6.912081 -6.912078 -3.435158 -3.435157 4.882574 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.882576 5.704308 5.704317 11.426542 11.426546 13.856604 +test 4.882576 5.704308 5.704316 11.426542 11.426546 13.856604 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.856607 17.340215 17.340219 19.185017 19.185023 20.082555 +test 13.856607 17.340215 17.340219 19.185018 19.185023 20.082555 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.082565 21.667922 21.667928 24.679422 24.679422 28.490095 +test 20.082565 21.667922 21.667927 24.679422 24.679423 28.490087 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.924162 -6.159462 -3.551829 -2.324527 3.95527 4.274273 +test -7.924162 -6.159462 -3.551829 -2.324527 3.95527 4.274273 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.808728 7.176418 8.301357 12.113158 12.683595 14.053993 +test 6.808728 7.176418 8.301357 12.113158 12.683595 14.053994 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.019896 17.742245 18.317612 19.213116 19.754268 21.754626 +test 17.019896 17.742245 18.317612 19.213116 19.754268 21.754626 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.494703 22.842129 24.059961 26.644684 26.68885 -8.684215 +test 22.494702 22.842129 24.059961 26.644684 26.68885 -8.684215 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.294581 -2.090245 -1.197215 3.356517 3.691923 5.133212 +test -6.294581 -2.090245 -1.197215 3.356517 3.691923 5.133212 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.524721 9.041268 10.844152 12.120837 12.75592 14.93039 +test 8.524721 9.041268 10.844152 12.120838 12.75592 14.93039 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.037074 19.880275 20.365746 22.06167 22.193137 22.627435 +test 15.037074 19.880275 20.365746 22.06167 22.193137 22.627435 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.896529 26.105497 26.145807 27.560635 -8.873534 -6.441414 +test 23.896529 26.105497 26.145807 27.560636 -8.873535 -6.441414 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.741703 -0.741703 2.398889 3.925277 3.925277 8.097766 +test -0.741703 -0.741703 2.398889 3.925277 3.925277 8.097767 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.742735 11.902071 11.902071 12.028667 12.028667 13.388037 +test 11.742736 11.902071 11.902071 12.028667 12.028667 13.388037 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.692244 20.832463 22.90884 22.90884 23.280413 23.280413 +test 20.692245 20.832463 22.908841 22.908841 23.280413 23.280413 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.902639 28.253426 28.253456 -9.535893 -5.379485 -0.625323 +test 26.902638 28.253424 28.253425 -9.535893 -5.379485 -0.625324 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.625323 2.573178 4.048059 4.048059 8.239166 9.51902 +test -0.625324 2.573178 4.048059 4.048059 8.239167 9.519019 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.51902 10.206017 14.236666 14.918566 14.918566 18.02347 +test 9.519019 10.206017 14.236667 14.918566 14.918566 18.02347 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.50885 19.50885 23.347287 25.299143 26.310114 26.310115 +test 19.50885 19.50885 23.347288 25.299143 26.310114 26.310114 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.936042 27.936042 -10.441879 -3.372821 -0.284509 -0.284509 +test 27.936042 27.936042 -10.44188 -3.372821 -0.284509 -0.284509 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.696142 4.058414 4.058414 7.435663 8.106723 8.106723 +test 2.696142 4.058414 4.058414 7.435663 8.106723 8.106723 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.465018 12.311937 15.637062 15.637062 18.897084 18.897084 +test 9.465019 12.311937 15.637062 15.637062 18.897084 18.897084 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.956227 20.427917 26.604842 26.604842 27.429378 27.429378 +test 18.956228 20.427918 26.604842 26.604842 27.429377 27.429378 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.657743 -11.034159 -1.054294 0.206897 0.206897 3.11916 +test 29.657743 -11.034159 -1.054295 0.206897 0.206897 3.11916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.506118 3.506118 5.372352 8.21162 8.21162 9.215387 +test 3.506117 3.506117 5.372352 8.21162 8.21162 9.215388 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.243307 13.141116 13.141116 16.984498 22.480053 22.480053 +test 11.243307 13.141116 13.141116 16.9845 22.480052 22.480053 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.519989 26.287579 26.287579 27.063513 27.063513 28.687425 +test 22.519989 26.287579 26.287579 27.063512 27.063512 28.687425 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.149514 0.526533 0.526533 0.526533 3.067986 3.067986 +test -11.149515 0.526533 0.526533 0.526533 3.067986 3.067986 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.067986 4.160985 8.57903 8.792712 8.792712 11.860447 +test 3.067986 4.160985 8.579031 8.792712 8.792712 11.860447 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.860447 11.860447 15.652991 25.593201 25.593201 25.593201 +test 11.860447 11.860447 15.652992 25.5932 25.5932 25.5932 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.00173 26.00173 26.00173 27.03386 27.03386 -10.994426 +test 26.00173 26.00173 26.00173 27.03386 27.03386 -10.994427 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.746335 -0.330007 -0.330007 2.549481 4.241794 4.241794 +test -0.746335 -0.330007 -0.330007 2.549481 4.241794 4.241794 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.079006 7.383247 9.103165 9.483571 12.337407 12.337407 +test 5.079006 7.383247 9.103165 9.483572 12.337407 12.337407 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.904259 17.654337 21.777473 21.777473 23.703376 23.724069 +test 12.90426 17.654339 21.777472 21.777472 23.703375 23.724069 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.510348 27.760546 27.760546 28.600292 -10.206983 -2.858168 +test 25.510347 27.760546 27.760546 28.600292 -10.206983 -2.858169 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.441689 -1.441689 1.692553 3.785785 6.340764 6.340764 +test -1.441689 -1.441689 1.692553 3.785785 6.340763 6.340763 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.765371 10.038214 11.742659 13.828359 13.828359 14.532976 +test 8.765371 10.038213 11.74266 13.828359 13.828359 14.532977 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.219097 18.219097 19.91159 21.239552 22.012457 26.620821 +test 18.219097 18.219097 19.91159 21.239552 22.012458 26.620821 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.374168 28.528317 28.528317 -8.882319 -5.037754 -2.173474 +test 28.374169 28.528317 28.528317 -8.882319 -5.037755 -2.173475 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.173474 1.220049 2.186035 8.723667 8.723667 11.285464 +test -2.173475 1.220049 2.186035 8.723667 8.723667 11.285464 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.7088 13.792591 14.304411 14.304411 16.603992 16.88642 +test 11.7088 13.792591 14.30441 14.30441 16.603992 16.886421 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.253395 17.253395 19.905453 24.611174 25.126651 25.126651 +test 17.253396 17.253396 19.905453 24.611175 25.126651 25.126651 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.420555 26.490978 -7.121752 -7.12175 -2.424966 -2.424966 +test 25.420555 26.490978 -7.121752 -7.12175 -2.424967 -2.424967 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.340664 1.340668 10.520816 10.520816 12.397296 12.397296 +test 1.340665 1.340668 10.520815 10.520815 12.397296 12.397296 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.369228 13.369235 13.855444 13.855445 20.108651 20.108651 +test 13.369228 13.369235 13.855444 13.855444 20.108652 20.108652 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.370207 20.370207 21.046106 21.046106 22.147816 22.147826 +test 20.370207 20.370207 21.046106 21.046106 22.147816 22.147826 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.959603 -7.006312 -7.006309 -2.98693 -2.986929 2.614633 +test 27.959602 -7.006312 -7.006309 -2.98693 -2.986929 2.614634 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.614636 8.526901 8.526905 11.491717 11.49172 13.725402 +test 2.614636 8.526901 8.526904 11.491717 11.49172 13.725402 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.725405 16.632335 16.632341 18.380954 18.380954 19.853436 +test 13.725405 16.632335 16.632341 18.380954 18.380954 19.853436 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.853441 22.913112 22.913113 23.912336 23.912341 25.618078 +test 19.853441 22.913112 22.913113 23.912336 23.912341 25.61808 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.912081 -6.912078 -3.435158 -3.435157 4.882574 4.882576 +test -6.912081 -6.912078 -3.435158 -3.435157 4.882574 4.882576 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.704308 5.704317 11.426542 11.426546 13.856604 13.856607 +test 5.704308 5.704316 11.426542 11.426546 13.856604 13.856607 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.340215 17.340219 19.185017 19.185023 20.082555 20.082565 +test 17.340215 17.340219 19.185018 19.185023 20.082555 20.082565 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.667922 21.667928 24.679422 24.679422 28.490091 -7.307582 +test 21.667922 21.667927 24.679422 24.679423 28.49009 -7.307582 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.545931 -3.773307 -2.652651 2.983592 4.889175 6.857227 +test -6.545931 -3.773307 -2.652651 2.983592 4.889175 6.857227 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.145816 10.110649 11.212347 13.909666 15.133682 16.531292 +test 7.145816 10.110648 11.212347 13.909666 15.133682 16.531293 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.452445 18.468849 18.749035 20.213978 20.645859 21.414237 +test 17.452445 18.468849 18.749035 20.213978 20.645859 21.414236 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.56082 23.893609 24.930571 26.728875 -7.516599 -6.496144 +test 23.56082 23.893609 24.930571 26.728871 -7.5166 -6.496144 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.89076 -1.989744 1.873825 4.774299 8.031476 8.758114 +test -3.890761 -1.989745 1.873825 4.774299 8.031475 8.758114 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.87545 9.562823 14.920766 16.322144 16.516519 16.615135 +test 8.875449 9.562823 14.920766 16.322144 16.516519 16.615135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.763952 18.290583 21.090935 21.122056 22.314771 22.52735 +test 16.763952 18.290583 21.090934 21.122057 22.314772 22.52735 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.620042 24.403253 26.454792 -214.45847244 0.0 0.0 0.0 0.0 +test 23.620042 24.403253 26.454792 -214.45847244 0.0 0.0 -0.0 -0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.45847244 0.0 1.0 2.0 -101.3043 Si +test 0.0 0.0 -214.45847244 0.0 1.0 2.0 -101.3043 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.7 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.7 + p s s +benchmark 2.7 1.3 1.3 +test 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE.param .param) 2> test.err.141216.inp=Si-RPBE.param >&2 && mv $(basename Si-RPBE.param .param).castep test.out.141216.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.883142 -6.882836 -3.306946 -3.306912 5.115792 +test 0.0 0.0 -6.883142 -6.882837 -3.306947 -3.306912 5.115792 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.11588 5.795809 5.796284 11.492538 11.492664 13.974883 +test 5.11588 5.795808 5.796283 11.492537 11.492664 13.974882 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.975123 17.708818 17.708947 19.619054 19.619424 20.114323 +test 13.975123 17.708818 17.708947 19.619054 19.619424 20.114322 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.114697 21.685084 21.685094 24.986839 24.986901 28.813462 +test 20.114697 21.685084 21.685094 24.986839 24.986901 28.813598 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.887847 -6.103312 -3.433658 -2.241909 4.177291 4.41108 +test -7.887847 -6.103312 -3.433658 -2.24191 4.17729 4.41108 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.977706 7.278739 8.403903 12.196217 12.833432 14.483417 +test 6.977706 7.278738 8.403903 12.196216 12.833432 14.483417 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.082702 17.952103 18.510923 19.418349 20.014313 21.906231 +test 17.082702 17.952102 18.510922 19.418349 20.014313 21.906231 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.614359 23.101691 24.336779 26.950083 27.056273 -8.645596 +test 22.614359 23.101691 24.336779 26.950083 27.056273 -8.645597 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.188158 -2.031662 -1.168204 3.492984 3.879048 5.227902 +test -6.188158 -2.031663 -1.168205 3.492984 3.879047 5.227902 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.744439 9.236894 11.115989 12.298755 12.956397 15.021846 +test 8.744439 9.236894 11.115989 12.298755 12.956396 15.021845 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.192935 20.248344 20.595428 22.288395 22.423375 22.696861 +test 15.192935 20.248344 20.595428 22.288395 22.423375 22.696861 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.005344 26.395886 26.414254 27.899881 -8.832488 -6.321695 +test 24.005344 26.395886 26.414254 27.899882 -8.832489 -6.321695 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.733359 -0.733359 2.556661 4.043834 4.043834 8.59732 +test -0.733359 -0.733359 2.556661 4.043833 4.043833 8.59732 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.982112 11.982112 12.084133 12.149403 12.149403 13.562207 +test 11.982111 11.982111 12.084133 12.149403 12.149403 13.562207 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.032833 21.096155 23.204376 23.204376 23.376233 23.376234 +test 21.032833 21.096155 23.204377 23.204377 23.376233 23.376233 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.41419 28.386479 28.386479 -9.472528 -5.28595 -0.616116 +test 27.41419 28.386479 28.386481 -9.472528 -5.28595 -0.616116 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.616116 2.727914 4.151355 4.151355 8.666887 9.64531 +test -0.616116 2.727913 4.151355 4.151355 8.666887 9.64531 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.64531 10.538267 14.53443 14.99014 14.99014 18.285846 +test 9.64531 10.538266 14.53443 14.990139 14.990139 18.285846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.772867 19.772867 23.994617 25.561465 26.370387 26.370387 +test 19.772867 19.772867 23.994618 25.561465 26.370387 26.370387 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.069282 28.069282 -10.362988 -3.310444 -0.274336 -0.274336 +test 28.069282 28.069282 -10.362989 -3.310444 -0.274336 -0.274336 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.83387 4.121705 4.121705 7.579088 8.260994 8.260994 +test 2.83387 4.121704 4.121704 7.579087 8.260994 8.260994 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.003261 12.752045 15.814182 15.814182 19.088075 19.088075 +test 10.003261 12.752046 15.814182 15.814182 19.088075 19.088075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.243414 21.037926 26.659903 26.659904 27.586061 27.586061 +test 19.243413 21.037926 26.659903 26.659903 27.586061 27.586061 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.892543 -10.948 -1.022213 0.214427 0.214427 3.214914 +test 29.892543 -10.948 -1.022213 0.214426 0.214426 3.214913 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.554523 3.554523 5.453039 8.34115 8.34115 9.823669 +test 3.554522 3.554522 5.453039 8.34115 8.34115 9.823669 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.684173 13.42475 13.42475 17.714595 22.628114 22.628114 +test 11.684174 13.42475 13.42475 17.714596 22.628114 22.628114 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.745467 26.372297 26.372297 27.212152 27.212152 28.887248 +test 22.745467 26.372297 26.372297 27.212152 27.212152 28.887248 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.058167 0.528642 0.528642 0.528642 3.12253 3.12253 +test -11.058168 0.528642 0.528642 0.528642 3.12253 3.12253 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.12253 4.248049 8.855851 8.855851 9.255824 12.220677 +test 3.12253 4.248049 8.85585 8.85585 9.255824 12.220678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.220677 12.220677 16.483894 25.751252 25.751252 25.751252 +test 12.220678 12.220678 16.483894 25.751252 25.751252 25.751252 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.236587 26.236587 26.236587 27.020536 27.020536 -10.909818 +test 26.236587 26.236587 26.236587 27.020535 27.020535 -10.909819 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.73648 -0.306846 -0.306846 2.67165 4.278007 4.278007 +test -0.736481 -0.306847 -0.306847 2.671649 4.278006 4.278006 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.175035 7.565204 9.165854 10.084011 12.681748 12.681748 +test 5.175035 7.565203 9.165854 10.084011 12.681748 12.681748 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.284017 18.308806 21.97176 21.97176 23.72232 23.884972 +test 13.284017 18.308806 21.97176 21.97176 23.72232 23.884971 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.690331 27.930414 27.930415 28.671966 -10.131191 -2.846381 +test 25.690331 27.930414 27.930414 28.671966 -10.131191 -2.846381 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.402865 -1.402865 1.896029 4.034274 6.370759 6.370759 +test -1.402865 -1.402865 1.896029 4.034273 6.370758 6.370758 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.882777 10.099061 12.247902 14.102929 14.102929 14.987942 +test 8.882776 10.09906 12.247902 14.102929 14.102929 14.987942 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.455734 18.455734 19.945942 21.423912 22.399353 26.895653 +test 18.455734 18.455734 19.945942 21.423911 22.399352 26.895653 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.569919 28.641241 28.641241 -8.81804 -5.014084 -2.126905 +test 28.569919 28.641241 28.641241 -8.81804 -5.014085 -2.126905 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.126905 1.470529 2.473255 8.751896 8.751896 11.423058 +test -2.126905 1.470529 2.473254 8.751896 8.751896 11.423058 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.764871 14.169061 14.365498 14.365498 16.648244 17.338995 +test 11.764871 14.169061 14.365497 14.365497 16.648244 17.338995 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.668318 17.668318 20.152947 24.993918 25.381406 25.381407 +test 17.668319 17.668319 20.152947 24.993917 25.381406 25.381406 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.589895 26.816258 -7.077165 -7.076888 -2.375943 -2.375943 +test 25.589895 26.816257 -7.077166 -7.076889 -2.375943 -2.375943 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.619845 1.620095 10.520757 10.520757 12.519814 12.519814 +test 1.619844 1.620095 10.520757 10.520757 12.519814 12.519814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.582518 13.582994 13.90656 13.90662 20.470734 20.470809 +test 13.582517 13.582993 13.90656 13.906619 20.470734 20.470809 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.776467 20.776467 21.285327 21.285327 22.57734 22.578089 +test 20.776467 20.776467 21.285326 21.285326 22.57734 22.578089 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.991754 -6.967657 -6.967356 -2.889259 -2.889233 2.844343 +test 27.991848 -6.967658 -6.967356 -2.889259 -2.889233 2.844343 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.844544 8.615811 8.615989 11.576496 11.576584 13.85271 +test 2.844543 8.61581 8.615989 11.576495 11.576583 13.852709 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.852951 16.742905 16.743155 18.729266 18.72929 20.221668 +test 13.85295 16.742904 16.743154 18.729266 18.72929 20.221669 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.222026 23.125979 23.126017 24.278701 24.279062 25.775494 +test 20.222026 23.125979 23.126017 24.278701 24.279062 25.775372 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.883142 -6.882836 -3.306946 -3.306912 5.115792 5.11588 +test -6.883142 -6.882837 -3.306947 -3.306912 5.115792 5.11588 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.795809 5.796284 11.492538 11.492664 13.974883 13.975123 +test 5.795809 5.796283 11.492537 11.492664 13.974882 13.975123 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.708818 17.708947 19.619054 19.619424 20.114323 20.114697 +test 17.708818 17.708947 19.619054 19.619424 20.114322 20.114697 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.685084 21.685094 24.986839 24.986901 28.813446 -7.276343 +test 21.685084 21.685094 24.986839 24.986901 28.813464 -7.276343 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.507292 -3.633538 -2.564162 3.203409 5.09051 6.95281 +test -6.507293 -3.633539 -2.564163 3.203409 5.090509 6.95281 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.275521 10.198581 11.303622 14.039982 15.270581 16.858325 +test 7.27552 10.198581 11.303621 14.039981 15.270581 16.858325 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.823883 18.509302 18.934853 20.470952 20.984793 21.542916 +test 17.823883 18.509302 18.934852 20.470952 20.984792 21.542916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.774939 24.034429 25.276873 27.059116 -7.486698 -6.450759 +test 23.774938 24.034429 25.276872 27.05911 -7.486699 -6.45076 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.747273 -1.948803 2.133738 4.969919 8.064024 8.840245 +test -3.747274 -1.948803 2.133738 4.969918 8.064024 8.840245 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.031263 9.721805 15.148805 16.551092 16.623603 16.728471 +test 9.031262 9.721805 15.148805 16.551091 16.623602 16.728471 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.008646 18.461253 21.163652 21.507528 22.728827 22.747378 +test 17.008646 18.461253 21.163651 21.507528 22.728827 22.747377 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.994058 24.611135 26.751871 -214.82778524 0.0 0.0 0.0 0.0 +test 23.994058 24.611135 26.751871 -214.82778524 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.82778524 0.0 1.0 2.0 -102.2146 Si +test 0.0 0.0 -214.82778524 0.0 1.0 2.0 -102.2146 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE-spin.param .param) 2> test.err.141216.inp=Si-PBE-spin.param >&2 && mv $(basename Si-PBE-spin.param .param).castep test.out.141216.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6e-06 0.0 0.0 -6.895333 -6.895138 -3.352014 -3.351991 +test 1.2e-05 0.0 0.0 -6.895332 -6.895136 -3.352013 -3.35199 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.028518 5.028577 5.766495 5.766799 11.465533 11.465605 +test 5.02852 5.028579 5.766492 5.766796 11.465533 11.465604 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.934065 13.934228 17.561612 17.56169 19.467079 19.467315 +test 13.934066 13.934229 17.561621 17.561698 19.467076 19.467311 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.102008 20.102243 21.67732 21.677342 24.871677 24.871714 +test 20.102009 20.102245 21.677319 21.677341 24.871676 24.871713 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.698687 -7.902372 -6.124545 -3.475889 -2.271488 4.096861 +test 28.698763 -7.902371 -6.124544 -3.475888 -2.271486 4.096861 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.363673 6.916645 7.243231 8.363438 12.167237 12.778726 +test 4.363672 6.916646 7.243228 8.363438 12.167235 12.778727 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.319309 17.061363 17.879516 18.436946 19.336934 19.915317 +test 14.319315 17.061363 17.879516 18.436951 19.336936 19.915318 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.85286 22.572423 22.996353 24.242594 26.846592 26.927023 +test 21.85286 22.57242 22.996356 24.24259 26.846593 26.927028 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.661074 -6.226419 -2.054197 -1.180412 3.444615 3.814962 +test -8.661073 -6.226418 -2.054195 -1.18041 3.444614 3.81496 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.196509 8.664138 9.162821 11.019322 12.232356 12.879678 +test 5.196507 8.664136 9.162823 11.019323 12.232358 12.87968 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.988097 15.131897 20.118253 20.500713 22.206258 22.342345 +test 14.988097 15.131899 20.118252 20.500718 22.206256 22.342343 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.668321 23.962355 26.296861 26.325811 27.771352 -8.848633 +test 22.668322 23.962353 26.296862 26.325813 27.771359 -8.848631 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.364538 -0.739372 -0.739372 2.499425 4.006415 4.006415 +test -6.364537 -0.739369 -0.739369 2.499424 4.006412 4.006412 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.411069 11.945438 11.955636 11.955636 12.10838 12.10838 +test 8.41107 11.945446 11.955636 11.955636 12.10838 12.10838 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.496415 20.944053 20.955833 23.093809 23.093809 23.349237 +test 13.496415 20.944058 20.955831 23.093806 23.093806 23.349234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.349237 27.200846 28.342209 28.342226 -9.496273 -5.320019 +test 23.349234 27.200864 28.34221 28.342233 -9.496272 -5.320018 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.622492 -0.622492 2.672183 4.118996 4.118996 8.509856 +test -0.622489 -0.622489 2.672182 4.118993 4.118993 8.509856 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.603035 9.603035 10.406854 14.412646 14.966132 14.966132 +test 9.603035 9.603035 10.406859 14.412651 14.966132 14.966132 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.192494 19.681442 19.681442 23.742139 25.459032 26.343448 +test 18.192492 19.681439 19.681439 23.742149 25.459035 26.343447 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.343448 28.024314 28.024314 -10.392131 -3.334075 -0.281354 +test 26.343447 28.024314 28.024315 -10.39213 -3.334073 -0.281351 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.281354 2.784733 4.102331 4.102331 7.524242 8.210529 +test -0.281351 2.784732 4.102328 4.102328 7.524242 8.210529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.210529 9.800706 12.580032 15.755805 15.755805 19.018485 +test 8.210529 9.800709 12.580037 15.755799 15.755799 19.018486 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.018485 19.136054 20.799792 26.635671 26.635671 27.532174 +test 19.018486 19.136055 20.7998 26.635672 26.635672 27.532173 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.532174 29.802242 -10.979631 -1.036375 0.207485 0.207485 +test 27.532173 29.802245 -10.97963 -1.036372 0.207489 0.207489 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.182403 3.540288 3.540288 5.422014 8.300396 8.300396 +test 3.182401 3.540285 3.540285 5.422014 8.300396 8.300396 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.587851 11.525895 13.32811 13.32811 17.424689 22.573268 +test 9.587857 11.525892 13.328104 13.328104 17.424702 22.573269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.573268 22.661679 26.339904 26.339904 27.159368 27.159368 +test 22.573269 22.661679 26.339905 26.339906 27.159368 27.159368 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.813846 -11.091364 0.522563 0.522563 0.522563 3.10703 +test 28.813846 -11.091363 0.522568 0.522568 0.522568 3.107027 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.10703 3.10703 4.215671 8.837762 8.837762 8.994657 +test 3.107027 3.107027 4.215669 8.837764 8.837764 8.994664 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.097842 12.097842 12.097842 16.151911 25.68737 25.68737 +test 12.097834 12.097834 12.097834 16.151929 25.687369 25.687369 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.68737 26.155033 26.155033 26.155033 27.024908 27.024908 +test 25.687369 26.155032 26.155032 26.155032 27.024911 27.024912 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.940992 -0.744279 -0.317787 -0.317787 2.631188 4.266393 +test -10.940991 -0.744276 -0.317784 -0.317784 2.631186 4.266391 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.266393 5.139545 7.504764 9.147875 9.850308 12.564682 +test 4.266391 5.139545 7.504764 9.147877 9.850316 12.564674 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.564682 13.143915 18.048834 21.898377 21.898377 23.716951 +test 12.564674 13.143917 18.048845 21.898377 21.898377 23.716953 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.830526 25.61759 27.871435 27.871436 28.643942 -10.159368 +test 23.830527 25.617589 27.871435 27.871435 28.643943 -10.159367 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.854023 -1.417893 -1.417893 1.824783 3.947697 6.359802 +test -2.854021 -1.417891 -1.417891 1.824782 3.947695 6.359801 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.359802 8.840123 10.08161 12.048497 14.011621 14.011621 +test 6.359801 8.840123 10.081612 12.048504 14.011614 14.011614 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.81129 18.366574 18.366574 19.936453 21.363271 22.2475 +test 14.8113 18.366574 18.366574 19.936455 21.363272 22.247503 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.786638 28.491607 28.603504 28.603505 -8.842007 -5.024948 +test 26.786638 28.49161 28.603504 28.603505 -8.842006 -5.024946 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.144081 -2.144081 1.381348 2.371854 8.741035 8.741035 +test -2.144079 -2.144079 1.381347 2.371853 8.741033 8.741033 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.371135 11.749455 14.016825 14.343189 14.343189 16.63606 +test 11.371136 11.749457 14.016832 14.343186 14.343186 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21.209509 21.209509 22.432274 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.432755 27.970724 -6.983045 -6.982853 -2.923783 -2.923766 +test 22.432751 27.970669 -6.983044 -6.982851 -2.923782 -2.923765 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.761855 2.76198 8.584312 8.584426 11.542776 11.542824 +test 2.761855 2.76198 8.58431 8.584425 11.542776 11.542824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.807128 13.807292 16.70027 16.700428 18.593856 18.593873 +test 13.80713 13.807294 16.700273 16.70043 18.593862 18.593879 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.091866 20.092096 23.049297 23.049325 24.151733 24.151951 +test 20.091863 20.092093 23.049298 23.049326 24.151728 24.151946 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.710642 -6.895333 -6.895138 -3.352014 -3.351991 5.028518 +test 25.710713 -6.895332 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7.229408 10.163158 11.271254 13.990353 15.223969 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.729217 17.686933 18.493998 18.865328 20.370891 20.874691 +test 16.729224 17.686933 18.493998 18.865332 20.370893 20.874689 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.486921 23.705038 23.972826 25.155 26.934182 -7.49923 +test 21.48692 23.705037 23.972823 25.154997 26.934196 -7.499228 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.468405 -3.797658 -1.964256 2.041852 4.8987 8.0548 +test -6.468404 -3.797657 -1.964254 2.041851 4.8987 8.054797 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.810312 8.969578 9.666287 15.058287 16.540422 16.582884 +test 8.810309 8.969581 9.666288 15.058291 16.540424 16.582883 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.620031 16.914221 18.395212 21.137718 21.347761 22.579571 +test 16.620031 16.914224 18.395214 21.137719 21.347771 22.579568 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.677789 23.866558 24.536812 26.637465 -6.895332 -6.895137 +test 22.677785 23.866553 24.536808 26.637469 -6.895331 -6.895136 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.352014 -3.351992 5.028517 5.028576 5.766494 5.766798 +test -3.352013 -3.35199 5.028518 5.028576 5.766499 5.766802 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.465532 11.465603 13.934066 13.934229 17.561617 17.561694 +test 11.465534 11.465606 13.934067 13.93423 17.561612 17.56169 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.467074 19.46731 20.10201 20.102246 21.677317 21.67734 +test 19.467077 19.467312 20.102012 20.102247 21.67732 21.677343 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.871675 24.871713 28.698788 -7.902372 -6.124545 -3.475889 +test 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28.024313 28.024313 -10.392131 +test 25.459032 26.343449 26.343449 28.024315 28.024316 -10.39213 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.334074 -0.281353 -0.281353 2.784732 4.10233 4.10233 +test -3.334073 -0.281354 -0.281354 2.784736 4.102334 4.102334 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.524242 8.210529 8.210529 9.800705 12.580033 15.7558 +test 7.524244 8.210531 8.210531 9.800704 12.58003 15.755806 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.7558 19.018485 19.018485 19.136053 20.799793 26.635672 +test 15.755806 19.018485 19.018485 19.136055 20.79979 26.635673 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.635672 27.532172 27.532172 29.802241 -10.979631 -1.036374 +test 26.635673 27.532175 27.532175 29.802241 -10.97963 -1.036374 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.207487 0.207487 3.182402 3.540287 3.540287 5.422015 +test 0.207486 0.207486 3.182406 3.540292 3.540292 5.422018 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.300397 8.300397 9.587851 11.52589 13.328104 13.328104 +test 8.300398 8.300398 9.587847 11.525892 13.328109 13.328109 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.424694 22.573267 22.573267 22.661676 26.339906 26.339906 +test 17.424688 22.573269 22.573269 22.661679 26.339906 26.339906 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.159367 27.159367 28.813844 -11.091364 0.522565 0.522565 +test 27.15937 27.15937 28.813847 -11.091363 0.522563 0.522563 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.522565 3.107029 3.107029 3.107029 4.215672 8.837765 +test 0.522563 3.107034 3.107034 3.107034 4.215676 8.837766 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.837765 8.994657 12.097833 12.097833 12.097833 16.151919 +test 8.837766 8.994652 12.097839 12.097839 12.097839 16.15191 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.687367 25.687367 25.687367 26.155031 26.155031 26.155031 +test 25.687367 25.687367 25.687367 26.155036 26.155036 26.155036 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.024914 27.024914 -10.940992 -0.744278 -0.317786 -0.317786 +test 27.024914 27.024914 -10.940991 -0.744278 -0.317786 -0.317786 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.631187 4.266392 4.266392 5.139546 7.504764 9.147878 +test 2.631192 4.266396 4.266396 5.13955 7.504766 9.147879 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.850309 12.564674 12.564674 13.143914 18.048838 21.898374 +test 9.850305 12.56468 12.56468 13.143915 18.048834 21.898376 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.898374 23.716955 23.830528 25.617586 27.871433 27.871433 +test 21.898376 23.716955 23.830531 25.617586 27.871436 27.871436 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.643944 -10.159368 -2.854022 -1.417892 -1.417892 1.824782 +test 28.643946 -10.159367 -2.854022 -1.417892 -1.417892 1.824785 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.947695 6.359801 6.359801 8.840123 10.081613 12.048498 +test 3.947698 6.359805 6.359805 8.840125 10.081614 12.048494 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.011614 14.011614 14.811296 18.366571 18.366571 19.936456 +test 14.011621 14.011621 14.811291 18.366572 18.366572 19.936456 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.363273 22.247501 26.786634 28.491608 28.603502 28.603503 +test 21.363276 22.247501 26.786633 28.491609 28.603504 28.603505 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.842007 -5.024948 -2.14408 -2.14408 1.381347 2.371852 +test -8.842006 -5.024947 -2.14408 -2.14408 1.381349 2.371855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.741034 8.741034 11.371136 11.749458 14.016827 14.343184 +test 8.741038 8.741038 11.371138 11.749459 14.016824 14.343189 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.343184 16.636063 17.158653 17.522989 17.522989 20.069364 +test 14.343189 16.636063 17.158647 17.522991 17.522991 20.069366 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.844711 25.293877 25.293877 25.522174 26.698385 -7.09462 +test 24.84471 25.29388 25.29388 25.522175 26.698391 -7.094619 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.094443 -2.393824 -2.393824 1.520415 1.520573 10.52085 +test -7.094442 -2.393823 -2.393823 1.520418 1.520575 10.520857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.52085 12.473567 12.473567 13.497802 13.498118 13.892497 +test 10.520857 12.473568 12.473568 13.497801 13.498118 13.892498 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.89254 20.317822 20.317872 20.629091 20.629091 21.20951 +test 13.89254 20.317815 20.317865 20.629092 20.629092 21.209516 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.20951 22.432274 22.432752 27.970608 -6.983045 -6.982852 +test 21.209516 22.43228 22.432757 27.970778 -6.983044 -6.982851 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.923783 -2.923766 2.761854 2.761979 8.584311 8.584425 +test -2.923782 -2.923765 2.761855 2.761981 8.584315 8.584429 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.542774 11.542822 13.80713 13.807294 16.700272 16.700429 +test 11.542777 11.542825 13.807131 13.807294 16.700272 16.700429 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.593859 18.593876 20.091862 20.092092 23.049297 23.049325 +test 18.593856 18.593873 20.091864 20.092095 23.049298 23.049327 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.151728 24.151946 25.710706 -6.895332 -6.895137 -3.352014 +test 24.151733 24.151951 25.710709 -6.895331 -6.895136 -3.352013 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.351992 5.028517 5.028576 5.766494 5.766798 11.465532 +test -3.35199 5.028518 5.028576 5.766499 5.766802 11.465534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.465603 13.934066 13.934229 17.561617 17.561694 19.467074 +test 11.465606 13.934067 13.93423 17.561612 17.56169 19.467077 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.46731 20.10201 20.102246 21.677317 21.67734 24.871675 +test 19.467312 20.102012 20.102247 21.67732 21.677343 24.871678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.871713 28.698708 -7.289155 -6.522629 -3.682636 -2.595675 +test 24.871715 28.698758 -7.289154 -6.522628 -3.682634 -2.595674 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.124795 5.017003 6.919439 7.229409 10.163157 11.271253 +test 3.124797 5.017004 6.919443 7.229412 10.163159 11.271256 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.990353 15.223969 16.729221 17.686931 18.493998 18.865329 +test 13.990354 15.22397 16.729218 17.686932 18.494001 18.865329 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.370892 20.874687 21.486919 23.705036 23.972823 25.154997 +test 20.370892 20.874689 21.486922 23.705039 23.972827 25.155001 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.934183 -7.499229 -6.468405 -3.797658 -1.964255 2.041851 +test 26.934185 -7.499228 -6.468404 -3.797657 -1.964254 2.041853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.898699 8.054799 8.810311 8.969578 9.666286 15.05829 +test 4.8987 8.054805 8.810316 8.969577 9.666286 15.058289 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.540425 16.582879 16.62003 16.914223 18.395212 21.137717 +test 16.540427 16.58288 16.620032 16.914223 18.395213 21.137719 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.347766 22.579566 22.677785 23.866554 24.536808 26.637467 +test 21.34776 22.579567 22.677792 23.866561 24.536814 26.637466 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.70743333 0.0 0.0 0.0 0.0 0.0 0.0 -214.70743333 +test -214.70743332 0.0 0.0 0.0 0.0 0.0 0.0 -214.70743332 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91.param .param) 2> test.err.141216.inp=Si-PW91.param >&2 && mv $(basename Si-PW91.param .param).castep test.out.141216.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.918906 -6.918781 -3.373612 -3.373582 5.000592 +test 0.0 0.0 -6.918906 -6.918781 -3.373612 -3.373582 5.000592 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.000867 5.763345 5.763463 11.443818 11.443932 13.918395 +test 5.000867 5.763345 5.763463 11.443818 11.443932 13.918395 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.918729 17.53526 17.535361 19.439604 19.439616 20.087816 +test 13.918729 17.53526 17.535361 19.439604 19.439616 20.087815 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.088496 21.650412 21.650487 24.853368 24.853672 28.683929 +test 20.088496 21.650412 21.650487 24.853368 24.853672 28.683946 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.925319 -6.147747 -3.498091 -2.295027 4.075719 4.352301 +test -7.92532 -6.147747 -3.498091 -2.295027 4.075719 4.352301 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.897974 7.237464 8.340739 12.147408 12.761443 14.292225 +test 6.897974 7.237464 8.340739 12.147408 12.761443 14.292225 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.053566 17.851733 18.407034 19.312419 19.893514 21.839263 +test 17.053565 17.851733 18.407034 19.312419 19.893514 21.839263 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.545072 22.967736 24.227786 26.829104 26.899511 -8.684062 +test 22.545072 22.967736 24.227786 26.829104 26.899511 -8.684062 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.248718 -2.079831 -1.208183 3.431446 3.802793 5.186668 +test -6.248718 -2.079831 -1.208183 3.431446 3.802793 5.186668 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.653927 9.134352 10.993597 12.213552 12.859869 14.978784 +test 8.653927 9.134352 10.993597 12.213552 12.859869 14.978784 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.102478 20.081293 20.478117 22.192094 22.316108 22.657443 +test 15.102478 20.081293 20.478117 22.192094 22.316108 22.657443 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.946066 26.266577 26.300399 27.749571 -8.871065 -6.386672 +test 23.946066 26.266578 26.300399 27.749572 -8.871065 -6.386672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.76998 -0.76998 2.484747 4.001878 4.001878 8.384619 +test -0.76998 -0.76998 2.484746 4.001878 4.001878 8.38462 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.90081 11.932012 11.932012 12.100522 12.100522 13.485257 +test 11.90081 11.932012 11.932012 12.100522 12.100522 13.485257 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.90798 20.921718 23.070094 23.070094 23.348301 23.348301 +test 20.90798 20.921718 23.070094 23.070095 23.348301 23.348301 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.17737 28.306722 28.306741 -9.517852 -5.342823 -0.653529 +test 27.17737 28.306721 28.306723 -9.517852 -5.342823 -0.653529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.653529 2.658815 4.114615 4.114615 8.486142 9.587296 +test -0.653529 2.658815 4.114615 4.114615 8.486142 9.587296 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.587296 10.371705 14.389541 14.952243 14.952243 18.156918 +test 9.587296 10.371705 14.389541 14.952243 14.952243 18.156918 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.664826 19.664826 23.708931 25.424187 26.329511 26.329511 +test 19.664826 19.664826 23.708931 25.424187 26.329511 26.329511 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.997137 27.997137 -10.413029 -3.358308 -0.313875 -0.313875 +test 27.997136 27.997136 -10.413029 -3.358308 -0.313876 -0.313876 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.772774 4.097822 4.097822 7.504712 8.196932 8.196932 +test 2.772774 4.097822 4.097822 7.504712 8.196932 8.196932 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.766107 12.548589 15.748495 15.748495 18.99207 18.99207 +test 9.766107 12.548589 15.748495 15.748495 18.99207 18.99207 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.108813 20.757948 26.614836 26.614836 27.50521 27.50521 +test 19.108813 20.757949 26.614836 26.614836 27.505209 27.50521 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.76637 -11.000201 -1.065326 0.171376 0.171376 3.175002 +test 29.76637 -11.000201 -1.065326 0.171376 0.171376 3.175002 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.537198 3.537198 5.408771 8.290141 8.290141 9.540918 +test 3.537198 3.537198 5.408771 8.290141 8.290141 9.540919 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.504831 13.316064 13.316064 17.385275 22.546125 22.546125 +test 11.504831 13.316065 13.316065 17.385276 22.546125 22.546125 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.625484 26.316969 26.316969 27.134962 27.134962 28.778541 +test 22.625484 26.316969 26.316969 27.134962 27.134962 28.778541 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.111126 0.482819 0.482819 0.482819 3.107106 3.107106 +test -11.111126 0.482819 0.482819 0.482819 3.107106 3.107106 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.107106 4.210062 8.829974 8.829974 8.941554 12.083622 +test 3.107106 4.210061 8.829974 8.829974 8.941554 12.083622 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.083622 12.083622 16.105437 25.647345 25.647345 25.647345 +test 12.083622 12.083622 16.105437 25.647345 25.647345 25.647345 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.122834 26.122834 26.122834 27.019995 27.019995 -10.961835 +test 26.122834 26.122834 26.122834 27.019994 27.019994 -10.961835 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.776993 -0.348779 -0.348779 2.625989 4.257434 4.257434 +test -0.776993 -0.34878 -0.34878 2.625989 4.257434 4.257434 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.129979 7.49021 9.140025 9.803476 12.551113 12.551113 +test 5.129979 7.49021 9.140025 9.803476 12.551113 12.551113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.122964 18.014 21.863575 21.863575 23.709364 23.81071 +test 13.122964 18.014 21.863575 21.863575 23.709363 23.81071 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.575894 27.843376 27.843376 28.626313 -10.180711 -2.882267 +test 25.575894 27.843376 27.843376 28.626313 -10.180711 -2.882267 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.44399 -1.44399 1.813282 3.93609 6.345917 6.345917 +test -1.44399 -1.44399 1.813282 3.93609 6.345917 6.345917 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.821091 10.073713 12.008311 14.000437 14.000437 14.783961 +test 8.82109 10.073713 12.008312 14.000437 14.000437 14.783961 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.330549 18.330549 19.929091 21.345289 22.227723 26.740403 +test 18.330549 18.330549 19.929091 21.345289 22.227723 26.740403 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.46974 28.580517 28.580517 -8.864947 -5.050565 -2.168264 +test 28.46974 28.580517 28.580517 -8.864947 -5.050565 -2.168264 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.168264 1.367081 2.357533 8.728394 8.728394 11.352048 +test -2.168264 1.367081 2.357533 8.728394 8.728394 11.352048 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.742508 13.983261 14.317928 14.317928 16.628852 17.128371 +test 11.742508 13.983261 14.317928 14.317928 16.628851 17.128371 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.499124 17.499124 20.050795 24.813685 25.278135 25.278135 +test 17.499124 17.499124 20.050795 24.813686 25.278135 25.278135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.51544 26.657843 -7.118352 -7.118249 -2.417558 -2.417558 +test 25.51544 26.657843 -7.118352 -7.118249 -2.417558 -2.417558 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.505256 1.505365 10.524697 10.524697 12.425668 12.425668 +test 1.505256 1.505365 10.524696 10.524696 12.425668 12.425668 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.473886 13.474206 13.885008 13.885888 20.289579 20.290136 +test 13.473886 13.474206 13.885008 13.885888 20.289579 20.290136 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.610787 20.610787 21.194179 21.194179 22.404944 22.405243 +test 20.610787 20.610787 21.194179 21.194179 22.404944 22.405243 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.942369 -7.00653 -7.006408 -2.946109 -2.946091 2.745122 +test 27.94219 -7.00653 -7.006408 -2.94611 -2.946091 2.745122 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.745219 8.574745 8.574812 11.517258 11.517366 13.790768 +test 2.745219 8.574745 8.574811 11.517258 11.517366 13.790768 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.791084 16.675737 16.676002 18.569021 18.569327 20.072852 +test 13.791084 16.675737 16.676002 18.569021 18.569327 20.072852 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.072932 23.026023 23.026395 24.134346 24.13443 25.681767 +test 20.072932 23.026023 23.026395 24.134346 24.134431 25.681965 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.918906 -6.918781 -3.373612 -3.373582 5.000592 5.000867 +test -6.918906 -6.918781 -3.373612 -3.373582 5.000592 5.000867 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.763345 5.763463 11.443818 11.443932 13.918395 13.918729 +test 5.763345 5.763463 11.443818 11.443932 13.918395 13.918729 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.53526 17.535361 19.439604 19.439616 20.087816 20.088496 +test 17.53526 17.535361 19.439604 19.439616 20.087815 20.088496 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.650412 21.650487 24.853368 24.853672 28.683922 -7.312543 +test 21.650412 21.650487 24.853368 24.853672 28.683935 -7.312543 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.546282 -3.703785 -2.618605 3.108134 4.995851 6.910529 +test -6.546282 -3.703785 -2.618605 3.108134 4.995851 6.910529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.217216 10.140516 11.251669 13.972236 15.206418 16.704406 +test 7.217216 10.140516 11.251669 13.972236 15.206418 16.704406 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.662719 18.477876 18.836392 20.353925 20.839332 21.471055 +test 17.662719 18.477876 18.836391 20.353925 20.839332 21.471055 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.68282 23.956094 25.137886 26.9082 -7.523078 -6.491855 +test 23.68282 23.956094 25.137886 26.908201 -7.523079 -6.491855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.818685 -1.989074 2.02787 4.878975 8.055645 8.807489 +test -3.818685 -1.989075 2.02787 4.878975 8.055645 8.807489 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.936087 9.6367 15.03754 16.533564 16.548053 16.59998 +test 8.936087 9.6367 15.037539 16.533564 16.548053 16.599979 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.895118 18.368744 21.107439 21.321414 22.557897 22.66369 +test 16.895118 18.368744 21.107439 21.321414 22.557897 22.66369 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.847878 24.522049 26.613321 -214.95623703 0.0 0.0 0.0 0.0 +test 23.847878 24.522049 26.613321 -214.95623703 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.95623703 0.0 1.0 2.0 -101.8765 Si +test 0.0 0.0 -214.95623703 0.0 1.0 2.0 -101.8765 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA-spin.param .param) 2> test.err.141216.inp=Si-LDA-spin.param >&2 && mv $(basename Si-LDA-spin.param .param).castep test.out.141216.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.2e-05 0.0 0.0 -6.912088 -6.912085 -3.435162 -3.435162 +test 5e-06 0.0 0.0 -6.912088 -6.912085 -3.435162 -3.435162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.88257 4.882572 5.704305 5.704313 11.426536 11.426539 +test 4.88257 4.882573 5.704303 5.704311 11.426536 11.426539 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.856599 13.856603 17.340212 17.340216 19.185017 19.185022 +test 13.856599 13.856602 17.340212 17.340216 19.185018 19.185024 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.082549 20.08256 21.667916 21.667921 24.679419 24.679419 +test 20.082548 20.082559 21.667916 21.667921 24.679419 24.67942 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.49009 -7.924169 -6.159469 -3.551834 -2.324532 3.955266 +test 28.490087 -7.924169 -6.159469 -3.551834 -2.324532 3.955267 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.274269 6.808724 7.176414 8.301351 12.113153 12.68359 +test 4.274268 6.808724 7.176413 8.301351 12.113153 12.68359 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.053991 17.019892 17.74224 18.317607 19.213112 19.754265 +test 14.053992 17.019891 17.742241 18.317608 19.213112 19.754265 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.754621 22.494698 22.842125 24.05996 26.644684 26.688849 +test 21.754621 22.494698 22.842126 24.059959 26.644683 26.688855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.684222 -6.294586 -2.090251 -1.197222 3.356513 3.691921 +test -8.684222 -6.294586 -2.090251 -1.197221 3.356512 3.69192 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.133208 8.524718 9.041263 10.84415 12.120833 12.755916 +test 5.133207 8.524717 9.041264 10.84415 12.120833 12.755916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.930384 15.037068 19.880272 20.36574 22.061667 22.193134 +test 14.930384 15.037069 19.880273 20.365741 22.061667 22.193134 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.62743 23.896524 26.105495 26.145806 27.560632 -8.873541 +test 22.627429 23.896524 26.105496 26.145806 27.560633 -8.873541 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.441419 -0.741711 -0.741711 2.398884 3.925275 3.925275 +test -6.441419 -0.74171 -0.74171 2.398883 3.925273 3.925273 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.097765 11.742728 11.902067 11.902067 12.028664 12.028664 +test 8.097766 11.74273 11.902067 11.902067 12.028663 12.028663 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.388031 20.692242 20.832456 22.908838 22.908838 23.280411 +test 13.388031 20.692244 20.832456 22.908839 22.908839 23.280409 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.280411 26.902634 28.25342 28.25344 -9.535899 -5.37949 +test 23.280409 26.902637 28.25342 28.253438 -9.535899 -5.37949 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.625331 -0.625331 2.573172 4.048057 4.048057 8.239164 +test -0.625331 -0.625331 2.573172 4.048055 4.048055 8.239165 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.519017 9.519017 10.206011 14.23666 14.918562 14.918562 +test 9.519016 9.519016 10.206012 14.236661 14.918562 14.918562 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.023465 19.508848 19.508848 23.347286 25.299138 26.31011 +test 18.023466 19.508849 19.508849 23.347288 25.299139 26.310109 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.31011 27.936037 27.936037 -10.441885 -3.372827 -0.284516 +test 26.310109 27.936037 27.936038 -10.441885 -3.372827 -0.284516 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.284516 2.696137 4.058411 4.058411 7.435656 8.106721 +test -0.284516 2.696137 4.058409 4.058409 7.435656 8.10672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.106721 9.465016 12.311933 15.637061 15.637061 18.89708 +test 8.10672 9.465018 12.311934 15.63706 15.63706 18.897081 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.89708 18.956223 20.427915 26.604837 26.604837 27.429372 +test 18.897081 18.956223 20.427917 26.604836 26.604836 27.429373 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.429372 29.657737 -11.034165 -1.054302 0.206889 0.206889 +test 27.429373 29.657738 -11.034165 -1.054301 0.20689 0.20689 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.119156 3.506114 3.506114 5.372344 8.211619 8.211619 +test 3.119155 3.506112 3.506112 5.372344 8.211618 8.211618 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.215384 11.243307 13.141115 13.141115 16.984497 22.480047 +test 9.215386 11.243307 13.141115 13.141115 16.984499 22.480048 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.480047 22.519983 26.287574 26.287574 27.063508 27.063508 +test 22.480048 22.519984 26.287573 26.287573 27.063508 27.063508 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.687418 -11.14952 0.526524 0.526524 0.526524 3.067983 +test 28.68742 -11.14952 0.526525 0.526525 0.526525 3.067981 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.067983 3.067983 4.160978 8.579027 8.79271 8.79271 +test 3.067981 3.067981 4.160976 8.57903 8.792708 8.792708 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.860448 11.860448 11.860448 15.652989 25.593194 25.593194 +test 11.860448 11.860448 11.860448 15.652991 25.593195 25.593195 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.593194 26.001724 26.001724 26.001724 27.033858 27.033858 +test 25.593195 26.001725 26.001725 26.001725 27.033855 27.033855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.994432 -0.746344 -0.330014 -0.330014 2.549478 4.24179 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13.828358 +test 6.340757 8.765365 10.03821 11.742657 13.828358 13.828358 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.532975 18.219092 18.219092 19.911587 21.239548 22.012455 +test 14.532975 18.219093 18.219093 19.911586 21.239548 22.012455 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.620815 28.374164 28.528312 28.528312 -8.882325 -5.037762 +test 26.620817 28.374164 28.528312 28.528313 -8.882325 -5.037762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.17348 -2.17348 1.220047 2.186034 8.723661 8.723661 +test -2.17348 -2.17348 1.220047 2.186033 8.723661 8.723661 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.285457 11.708798 13.792585 14.304405 14.304405 16.60399 +test 11.285457 11.708797 13.792586 14.304405 14.304405 16.603988 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.886418 17.253395 17.253395 19.90545 24.611172 25.12665 +test 16.886418 17.253396 17.253396 19.905449 24.611172 25.12665 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.12665 25.42055 26.490975 -7.121759 -7.121756 -2.424972 +test 25.12665 25.420549 26.490976 -7.121759 -7.121756 -2.424972 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.424972 1.340663 1.340666 10.52081 10.52081 12.397289 +test -2.424972 1.340662 1.340666 10.520808 10.520808 12.397291 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.397289 13.369221 13.369228 13.855442 13.855442 20.108647 +test 12.397291 13.369222 13.369229 13.85544 13.855441 20.108647 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.108647 20.370205 20.370205 21.046106 21.046106 22.147815 +test 20.108648 20.370207 20.370207 21.046105 21.046105 22.147815 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.147825 27.959596 -7.006319 -7.006316 -2.986935 -2.986934 +test 22.147826 27.959597 -7.006319 -7.006316 -2.986935 -2.986934 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.61463 2.614633 8.526897 8.5269 11.49171 11.491713 +test 2.61463 2.614633 8.526896 8.526899 11.491711 11.491714 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.725397 13.725401 16.63233 16.632336 18.380951 18.380951 +test 13.725397 13.725401 16.63233 16.632336 18.380952 18.380952 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.853435 19.85344 22.913109 22.91311 23.912335 23.912339 +test 19.853436 19.85344 22.913109 22.913109 23.912335 23.91234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.618073 -6.912088 -6.912085 -3.435162 -3.435162 4.88257 +test 25.618073 -6.912088 -6.912085 -3.435162 -3.435162 4.88257 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.882572 5.704305 5.704313 11.426536 11.426539 13.856599 +test 4.882573 5.704303 5.704311 11.426536 11.426539 13.856599 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.856603 17.340212 17.340216 19.185017 19.185022 20.082549 +test 13.856602 17.340212 17.340216 19.185018 19.185024 20.082548 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.08256 21.667916 21.667921 24.679419 24.679419 28.49009 +test 20.082559 21.667916 21.667921 24.679419 24.67942 28.490088 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.307589 -6.545938 -3.773311 -2.652656 2.983589 4.889171 +test -7.307589 -6.545938 -3.773311 -2.652656 2.983588 4.889171 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.857222 7.145812 10.110642 11.212342 13.90966 15.133678 +test 6.857222 7.145811 10.110642 11.212342 13.90966 15.133678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.531289 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23.620041 24.403249 26.454789 -6.912088 -6.912085 +test 22.527349 23.62004 24.403249 26.454789 -6.912088 -6.912085 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.435162 -3.435161 4.882571 4.882574 5.704303 5.704311 +test -3.435162 -3.435162 4.88257 4.882573 5.704304 5.704312 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.426536 11.42654 13.856599 13.856602 17.340213 17.340217 +test 11.426536 11.42654 13.856599 13.856603 17.340213 17.340217 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.185019 19.185025 20.082548 20.082558 21.667916 21.667921 +test 19.185018 19.185024 20.082549 20.082559 21.667916 21.667921 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.67942 24.679421 28.490089 -7.924169 -6.159469 -3.551834 +test 24.67942 24.67942 28.490098 -7.924169 -6.159469 -3.551834 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 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Eigenvalue +benchmark 22.908841 23.280408 23.280408 26.902638 28.253419 28.253428 +test 22.908839 23.28041 23.28041 26.902637 28.25342 28.253422 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -9.535899 -5.37949 -0.625331 -0.625331 2.573172 4.048055 +test -9.535899 -5.37949 -0.625331 -0.625331 2.573173 4.048056 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.048055 8.239167 9.519016 9.519016 10.206013 14.236662 +test 4.048056 8.239166 9.519016 9.519016 10.206012 14.236662 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.918561 14.918561 18.023467 19.508849 19.508849 23.34729 +test 14.918562 14.918562 18.023466 19.508849 19.508849 23.347288 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.29914 26.310109 26.310109 27.936037 27.936037 -10.441885 +test 25.299139 26.31011 26.31011 27.936037 27.936037 -10.441885 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.372827 -0.284516 -0.284516 2.696137 4.058409 4.058409 +test -3.372827 -0.284517 -0.284517 2.696138 4.05841 4.05841 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.435657 8.10672 8.10672 9.46502 12.311936 15.63706 +test 7.435657 8.106721 8.106721 9.465018 12.311935 15.637061 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.63706 18.897081 18.897081 18.956224 20.427919 26.604836 +test 15.637061 18.89708 18.89708 18.956224 20.427917 26.604837 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.604836 27.429373 27.429373 29.657739 -11.034165 -1.054301 +test 26.604837 27.429372 27.429372 29.657737 -11.034165 -1.054302 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.20689 0.20689 3.119155 3.506112 3.506112 5.372344 +test 0.206889 0.206889 3.119155 3.506113 3.506113 5.372345 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.211617 8.211617 9.215389 11.243309 13.141116 13.141116 +test 8.211618 8.211618 9.215386 11.243308 13.141116 13.141116 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.984501 22.480048 22.480048 22.519985 26.287573 26.287573 +test 16.9845 22.480048 22.480048 22.519984 26.287574 26.287574 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.063507 27.063507 28.687421 -11.14952 0.526526 0.526526 +test 27.063508 27.063508 28.68742 -11.14952 0.526524 0.526524 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.526526 3.067981 3.067981 3.067981 4.160976 8.579033 +test 0.526524 3.067982 3.067982 3.067982 4.160978 8.57903 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.792707 8.792707 11.860449 11.860449 11.860449 15.652994 +test 8.792708 8.792708 11.860449 11.860449 11.860449 15.652992 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.593197 25.593197 25.593197 26.001725 26.001725 26.001725 +test 25.593195 25.593195 25.593195 26.001725 26.001725 26.001725 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.033853 27.033853 -10.994432 -0.746343 -0.330014 -0.330014 +test 27.033856 27.033856 -10.994432 -0.746344 -0.330014 -0.330014 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.549477 4.241788 4.241788 5.078998 7.383245 9.10316 +test 2.549478 4.241789 4.241789 5.078999 7.383245 9.103162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.483573 12.337409 12.337409 12.904259 17.654339 21.777469 +test 9.48357 12.337408 12.337408 12.904259 17.654338 21.777468 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.777469 23.70337 23.724063 25.510344 27.760542 27.760542 +test 21.777468 23.703371 23.724064 25.510342 27.760541 27.760541 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.600285 -10.206989 -2.858176 -1.441695 -1.441695 1.69255 +test 28.600287 -10.206989 -2.858176 -1.441695 -1.441695 1.692551 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.785783 6.340757 6.340757 8.765365 10.038209 11.742659 +test 3.785783 6.340758 6.340758 8.765365 10.03821 11.742657 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.828359 13.828359 14.532976 18.219095 18.219095 19.911584 +test 13.828359 13.828359 14.532976 18.219093 18.219093 19.911586 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.239547 22.012456 26.620819 28.374164 28.528312 28.528313 +test 21.239548 22.012456 26.620817 28.374164 28.528312 28.528312 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.882325 -5.037762 -2.17348 -2.17348 1.220047 2.186034 +test -8.882325 -5.037762 -2.17348 -2.17348 1.220047 2.186034 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.723661 8.723661 11.285457 11.708795 13.792588 14.304405 +test 8.723661 8.723661 11.285457 11.708797 13.792587 14.304405 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.304405 16.603987 16.88642 17.253398 17.253398 19.905448 +test 14.304405 16.603988 16.886419 17.253396 17.253396 19.905449 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.611173 25.12665 25.12665 25.42055 26.490976 -7.121759 +test 24.611172 25.12665 25.12665 25.42055 26.490976 -7.121759 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.121756 -2.424972 -2.424972 1.340663 1.340667 10.520808 +test -7.121757 -2.424973 -2.424973 1.340663 1.340667 10.52081 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.520808 12.397292 12.397292 13.369223 13.36923 13.855439 +test 10.52081 12.39729 12.39729 13.369222 13.369229 13.85544 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.85544 20.108649 20.108649 20.370209 20.370209 21.046104 +test 13.855441 20.108648 20.108649 20.370208 20.370208 21.046105 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.046104 22.147815 22.147826 27.959599 -7.006319 -7.006316 +test 21.046105 22.147815 22.147826 27.959596 -7.006319 -7.006316 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.986934 -2.986934 2.614631 2.614634 8.526896 8.526899 +test -2.986935 -2.986934 2.614631 2.614634 8.526897 8.5269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.491711 11.491714 13.725397 13.7254 16.63233 16.632336 +test 11.491711 11.491714 13.725397 13.725401 16.63233 16.632336 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.380952 18.380953 19.853437 19.853441 22.913109 22.913109 +test 18.380952 18.380952 19.853436 19.853441 22.913109 22.91311 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.912336 23.912341 25.618074 -6.912088 -6.912085 -3.435162 +test 23.912336 23.91234 25.618073 -6.912088 -6.912085 -3.435162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.435161 4.882571 4.882574 5.704303 5.704311 11.426536 +test -3.435162 4.88257 4.882573 5.704304 5.704312 11.426536 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.42654 13.856599 13.856602 17.340213 17.340217 19.185019 +test 11.42654 13.856599 13.856603 17.340213 17.340217 19.185018 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.185025 20.082548 20.082558 21.667916 21.667921 24.67942 +test 19.185024 20.082549 20.082559 21.667916 21.667921 24.67942 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.679421 28.490098 -7.307589 -6.545938 -3.773311 -2.652656 +test 24.67942 28.490088 -7.307589 -6.545938 -3.773311 -2.652656 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.983589 4.889172 6.857222 7.145811 10.110643 11.212342 +test 2.983589 4.889172 6.857222 7.145812 10.110642 11.212342 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.90966 15.133678 16.53129 17.452445 18.468843 18.74903 +test 13.90966 15.133678 16.53129 17.452444 18.468843 18.74903 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.213975 20.645859 21.414232 23.560817 23.893604 24.93057 +test 20.213975 20.645858 21.414232 23.560817 23.893604 24.93057 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.728867 -7.516607 -6.496151 -3.890764 -1.98975 1.873823 +test 26.728882 -7.516607 -6.496151 -3.890764 -1.989751 1.873824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.774296 8.031469 8.758108 8.875445 9.562821 14.920761 +test 4.774296 8.031471 8.758109 8.875444 9.56282 14.920761 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.322145 16.516513 16.61513 16.763949 18.290578 21.090929 +test 16.322143 16.516514 16.61513 16.763949 18.290577 21.090929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.122055 22.314774 22.527348 23.62004 24.40325 26.45479 +test 21.122053 22.314772 22.527349 23.620041 24.40325 26.45479 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.45847244 0.0 0.0 0.0 0.0 0.0 0.0 -214.45847244 +test -214.45847244 0.0 0.0 0.0 0.0 0.0 0.0 -214.45847244 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.7 2.7 1.3 1.3 +test 0.75 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91-spin.param .param) 2> test.err.141216.inp=Si-PW91-spin.param >&2 && mv $(basename Si-PW91-spin.param .param).castep test.out.141216.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.6e-05 0.0 0.0 -6.918919 -6.918793 -3.373619 -3.373589 +test 1.5e-05 0.0 0.0 -6.918917 -6.918791 -3.373618 -3.373588 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.000589 5.000863 5.763337 5.763455 11.443809 11.443923 +test 5.000593 5.000867 5.763334 5.763453 11.443807 11.443922 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.918386 13.91872 17.535255 17.535356 19.439613 19.439625 +test 13.91839 13.918724 17.535273 17.535374 19.439608 19.43962 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.087802 20.088482 21.650404 21.650478 24.853368 24.853672 +test 20.087806 20.088486 21.6504 21.650475 24.853368 24.853672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.683911 -7.925332 -6.147758 -3.498098 -2.295036 4.075716 +test 28.683945 -7.92533 -6.147756 -3.498097 -2.295034 4.075718 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.352295 6.897968 7.237456 8.340731 12.147401 12.761435 +test 4.352294 6.89797 7.237455 8.340731 12.147398 12.76144 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.292224 17.053553 17.85173 18.407026 19.312413 19.893512 +test 14.292237 17.053557 17.85173 18.407035 19.312417 19.893515 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.839256 22.545068 22.967733 24.227787 26.829102 26.899517 +test 21.839257 22.545063 22.967739 24.227781 26.829105 26.89952 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.684074 -6.248726 -2.079841 -1.208195 3.431439 3.802789 +test -8.684072 -6.248725 -2.079839 -1.208192 3.431439 3.802789 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.186661 8.653923 9.134347 10.993597 12.213545 12.859863 +test 5.186659 8.653923 9.13435 10.993599 12.213551 12.859867 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.978773 15.102471 20.081297 20.47811 22.192093 22.316108 +test 14.978776 15.102474 20.081294 20.47812 22.192092 22.316104 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.657432 23.94606 26.266577 26.300396 27.749567 -8.871077 +test 22.657435 23.94606 26.266576 26.3004 27.749581 -8.871075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.38668 -0.769993 -0.769993 2.484739 4.001872 4.001872 +test -6.386678 -0.76999 -0.76999 2.484739 4.00187 4.00187 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.384626 11.900806 11.932005 11.932005 12.100514 12.100514 +test 8.38463 11.900818 11.932003 11.932003 12.100518 12.100518 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.485246 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20.353923 20.839334 21.471048 23.682818 23.956088 25.137889 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.908199 -7.523091 -6.491866 -3.818691 -1.989085 2.027868 +test 26.908196 -7.52309 -6.491865 -3.81869 -1.989084 2.027868 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.878971 8.055632 8.807476 8.936079 9.636696 15.037539 +test 4.878971 8.055637 8.80748 8.936079 9.636696 15.037533 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.53356 16.548053 16.599968 16.895122 18.368739 21.107428 +test 16.533557 16.548054 16.59997 16.895117 18.368739 21.107431 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.321428 22.557899 22.663686 23.847876 24.522039 26.613328 +test 21.32141 22.557897 22.663694 23.847885 24.522046 26.613321 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.95623705 0.0 0.0 0.0 0.0 0.0 0.0 -214.95623705 +test -214.95623704 0.0 0.0 0.0 0.0 0.0 0.0 -214.95623704 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.8765 Si Si Si 0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL-spin.param .param) 2> test.err.141216.inp=Si-PBESOL-spin.param >&2 && mv $(basename Si-PBESOL-spin.param .param).castep test.out.141216.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1e-05 0.0 0.0 -6.888306 -6.888222 -3.400155 -3.400147 +test 7e-06 0.0 0.0 -6.888305 -6.888222 -3.400155 -3.400147 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.932206 4.93222 5.72773 5.727844 11.450649 11.450702 +test 4.932206 4.93222 5.727727 5.727842 11.450647 11.4507 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.887884 13.887923 17.400632 17.40067 19.267719 19.267811 +test 13.887885 13.887924 17.400636 17.400674 19.267718 19.267811 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.100178 20.100287 21.690535 21.690568 24.734305 24.734324 +test 20.100179 20.100287 21.690532 21.690566 24.734304 24.734323 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.545285 -7.899538 -6.132335 -3.517879 -2.295005 4.001827 +test 28.545321 -7.899537 -6.132335 -3.517879 -2.295005 4.001827 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.30684 6.847265 7.20052 8.330979 12.141872 12.71778 +test 4.306838 6.847264 7.200517 8.330978 12.141869 12.717781 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.126066 17.039676 17.792339 18.362019 19.257754 19.805354 +test 14.12607 17.039677 17.792338 18.362022 19.257753 19.805355 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.787069 22.533186 22.891745 24.116915 26.704142 26.762997 +test 21.787069 22.533182 22.891747 24.116912 26.704142 26.763001 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.659499 -6.261409 -2.063056 -1.17356 3.390153 3.731248 +test -8.659499 -6.261409 -2.063056 -1.173559 3.390151 3.731246 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.159063 8.564269 9.086319 10.901083 12.158211 12.798437 +test 5.159061 8.564266 9.086319 10.901083 12.158212 12.798438 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.953093 15.077094 19.9589 20.408163 22.104689 22.245834 +test 14.953093 15.077094 19.958898 20.408165 22.104688 22.245831 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.647434 23.92438 26.17073 26.206101 27.61729 -8.848704 +test 22.647434 23.924378 26.17073 26.206104 27.617294 -8.848704 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.40671 -0.719913 -0.719913 2.436774 3.952454 3.952454 +test -6.40671 -0.719912 -0.719912 2.436772 3.952452 3.952452 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.180476 11.808036 11.933831 11.933831 12.055018 12.055018 +test 8.180474 11.808039 11.933829 11.933829 12.055019 12.055019 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.424329 20.786572 20.867701 22.963981 22.963981 23.304647 +test 13.424329 20.786569 20.867703 22.963979 22.963979 23.304644 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.304647 26.96624 28.300209 28.300233 -9.508502 -5.347961 +test 23.304644 26.966251 28.300213 28.300236 -9.508502 -5.347961 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.603244 -0.603244 2.610127 4.072883 4.072883 8.312542 +test -0.603243 -0.603243 2.610126 4.072881 4.072881 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27.104395 27.104395 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.738924 -11.119318 0.551054 0.551054 0.551054 3.083582 +test 28.738923 -11.119317 0.551056 0.551056 0.551056 3.083579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.083582 3.083582 4.187047 8.69776 8.814724 8.814724 +test 3.083579 3.083579 4.187044 8.697764 8.814727 8.814727 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.924752 11.924752 11.924752 15.778284 25.635173 25.635173 +test 11.924746 11.924746 11.924746 15.778291 25.635172 25.635172 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.635173 26.060951 26.060951 26.060951 27.041915 27.041915 +test 25.635172 26.060948 26.060948 26.060948 27.04192 27.04192 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.964685 -0.722821 -0.305996 -0.305996 2.577084 4.258348 +test -10.964685 -0.722819 -0.305995 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17.327911 19.964661 24.680397 25.176975 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.176977 25.447588 26.568966 -7.095745 -7.09567 -2.399974 +test 25.176976 25.447589 26.568961 -7.095745 -7.09567 -2.399973 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.399974 1.393151 1.393214 10.52413 10.52413 12.444901 +test -2.399973 1.39315 1.393213 10.524125 10.524125 12.4449 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.444901 13.412123 13.412208 13.875027 13.875038 20.164129 +test 12.4449 13.412125 13.41221 13.875029 13.875041 20.164135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.164141 20.434762 20.434762 21.101079 21.101079 22.239044 +test 20.164147 20.434762 20.434762 21.101076 21.101076 22.239041 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.239234 27.980753 -6.981146 -6.981065 -2.955788 -2.955781 +test 22.239231 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26.966256 28.300215 28.300251 +test 22.963979 23.304648 23.304648 26.966243 28.300212 28.300216 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -9.508502 -5.347961 -0.603243 -0.603243 2.610126 4.072881 +test -9.508502 -5.347961 -0.603244 -0.603244 2.610128 4.072883 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.072881 8.312541 9.551994 9.551994 10.270366 14.285023 +test 4.072883 8.312541 9.551994 9.551994 10.270363 14.285019 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.942618 14.942618 18.090229 19.560658 19.560658 23.445056 +test 14.94262 14.94262 18.090232 19.560659 19.560659 23.445049 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.356947 26.328584 26.328584 27.976013 27.976013 -10.412825 +test 25.356947 26.328584 26.328584 27.976015 27.976016 -10.412825 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.345321 -0.261712 -0.261712 2.730004 4.077297 4.077297 +test -3.345321 -0.261713 -0.261713 2.730006 4.0773 4.0773 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.471363 8.143464 8.143464 9.557495 12.38577 15.673855 +test 7.471364 8.143463 8.143463 9.557492 12.385766 15.673859 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.673855 18.941597 18.941597 19.014493 20.529256 26.626762 +test 15.673859 18.941596 18.941596 19.014494 20.529252 26.626761 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.626762 27.473152 27.473152 29.711792 -11.004324 -1.029455 +test 26.626761 27.473155 27.473155 29.711791 -11.004324 -1.029455 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.230735 0.230735 3.144726 3.522118 3.522118 5.399058 +test 0.230734 0.230734 3.144729 3.522121 3.522121 5.39906 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.244082 8.244082 9.320127 11.319074 13.194019 13.194019 +test 8.244081 8.244081 9.320122 11.319075 13.194023 13.194023 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.095301 22.519122 22.519122 22.575018 26.316168 26.316168 +test 17.095293 22.519122 22.519122 22.57502 26.316167 26.316167 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.104395 27.104395 28.738922 -11.119317 0.551056 0.551056 +test 27.104397 27.104397 28.738924 -11.119317 0.551054 0.551054 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.551056 3.083578 3.083578 3.083578 4.187045 8.697768 +test 0.551054 3.083582 3.083582 3.083582 4.187048 8.697762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.814729 8.814729 11.924745 11.924745 11.924745 15.778298 +test 8.814727 8.814727 11.92475 11.92475 11.92475 15.778288 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.63517 25.63517 25.635171 26.060948 26.060948 26.060948 +test 25.635171 25.635171 25.635171 26.060951 26.060951 26.060952 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.041924 27.041924 -10.964685 -0.722819 -0.305995 -0.305995 +test 27.04192 27.04192 -10.964685 -0.72282 -0.305996 -0.305996 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.577082 4.258345 4.258345 5.106395 7.42497 9.125144 +test 2.577084 4.258347 4.258347 5.106398 7.424969 9.125142 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.586387 12.399654 12.399654 12.970485 17.754179 21.82534 +test 9.586382 12.399658 12.399658 12.970484 17.754173 21.825341 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.82534 23.717939 23.767301 25.555905 27.806069 27.806069 +test 21.825341 23.717937 23.767302 25.555905 27.806072 27.806072 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.627109 -10.178242 -2.835387 -1.417302 -1.417302 1.733976 +test 28.627108 -10.178242 -2.835387 -1.417302 -1.417302 1.733978 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.833176 6.35816 6.35816 8.80019 10.059904 11.827474 +test 3.833177 6.358163 6.358163 8.800191 10.059902 11.827469 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.880801 13.880801 14.606914 18.272638 18.272638 19.928548 +test 13.880806 13.880806 14.606908 18.272638 18.272638 19.928546 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.288102 22.074779 26.680261 28.416923 28.56181 28.56181 +test 21.288103 22.074778 26.68026 28.416921 28.561811 28.561811 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.85393 -5.013936 -2.148671 -2.148671 1.268139 2.239601 +test -8.85393 -5.013936 -2.148671 -2.148671 1.26814 2.239601 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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Eigenvalue +benchmark 13.875043 20.16414 20.164152 20.434762 20.434762 21.101075 +test 13.875041 20.164131 20.164143 20.434762 20.434762 21.101079 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.101075 22.239042 22.239231 27.980719 -6.981146 -6.981065 +test 21.101079 22.239046 22.239235 27.980768 -6.981146 -6.981065 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.955787 -2.955781 2.660664 2.660714 8.550535 8.550585 +test -2.955787 -2.955781 2.660664 2.660715 8.550537 8.550587 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.520441 11.520483 13.757716 13.757757 16.664631 16.664694 +test 11.520442 11.520485 13.757715 13.757756 16.66463 16.664693 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.440672 18.440672 19.921042 19.921134 22.961798 22.961808 +test 18.440668 18.440668 19.921043 19.921135 22.961799 22.961808 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.981592 23.98167 25.656099 -6.888305 -6.888222 -3.400155 +test 23.981595 23.981672 25.656099 -6.888305 -6.888222 -3.400155 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.400147 4.932206 4.93222 5.727727 5.727841 11.450646 +test -3.400147 4.932205 4.932219 5.72773 5.727844 11.450648 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.450699 13.887887 13.887925 17.400639 17.400677 19.267719 +test 11.450701 13.887886 13.887924 17.400634 17.400672 19.26772 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.267811 20.10018 20.100288 21.69053 21.690563 24.734306 +test 19.267812 20.10018 20.100288 21.690533 21.690566 24.734306 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.734324 28.545296 -7.283387 -6.520695 -3.736953 -2.622542 +test 24.734325 28.545317 -7.283387 -6.520695 -3.736953 -2.622542 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.028536 4.932786 6.881912 7.176591 10.138106 11.241457 +test 3.028536 4.932786 6.881914 7.176592 10.138107 11.241459 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.940452 15.168664 16.58802 17.519732 18.488847 18.793754 +test 13.940451 15.168663 16.588016 17.519731 18.488848 18.793752 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.260325 20.722214 21.442311 23.610748 23.923734 24.996051 +test 20.260324 20.722214 21.442312 23.610749 23.923737 24.996053 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.789801 -7.492537 -6.470098 -3.853949 -1.965511 1.923435 +test 26.78981 -7.492537 -6.470098 -3.853948 -1.965512 1.923436 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.816602 8.042707 8.777206 8.917241 9.606823 14.961782 +test 4.816602 8.042711 8.777209 8.91724 9.606822 14.961779 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.400021 16.532338 16.632764 16.810903 18.332976 21.124581 +test 16.400021 16.532336 16.632764 16.810902 18.332976 21.124582 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.180642 22.38411 22.578568 23.695718 24.446403 26.510358 +test 21.180634 22.384108 22.578573 23.695722 24.446407 26.51035 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.29031077 0.0 0.0 0.0 0.0 0.0 0.0 -214.29031077 +test -214.29031077 0.0 0.0 0.0 0.0 0.0 0.0 -214.29031077 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3929 Si Si Si -0.0 0.0 0.0 +test 0.0 1.0 2.0 -101.3929 Si Si Si 0.0 0.0 0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL.param .param) 2> test.err.141216.inp=Si-PBESOL.param >&2 && mv $(basename Si-PBESOL.param .param).castep test.out.141216.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.888296 -6.888213 -3.40015 -3.400142 4.932209 +test 0.0 0.0 -6.888296 -6.888213 -3.40015 -3.400142 4.932209 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.932223 5.727734 5.727849 11.450656 11.450709 13.887891 +test 4.932223 5.727734 5.727849 11.450656 11.450709 13.887891 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.887929 17.400634 17.400672 19.267717 19.267809 20.100187 +test 13.887929 17.400634 17.400672 19.267717 19.26781 20.100187 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.100295 21.690541 21.690575 24.734307 24.734325 28.545299 +test 20.100295 21.690541 21.690575 24.734307 24.734325 28.545328 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.899529 -6.132327 -3.517873 -2.294999 4.001829 4.306844 +test -7.899529 -6.132327 -3.517873 -2.294999 4.001829 4.306844 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.847269 7.200524 8.330985 12.141877 12.717786 14.126068 +test 6.847269 7.200524 8.330985 12.141876 12.717786 14.126068 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.039684 17.792342 18.362025 19.257758 19.805357 21.787074 +test 17.039684 17.792342 18.362024 19.257758 19.805357 21.787074 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.533189 22.891749 24.116915 26.704143 26.762995 -8.65949 +test 22.533189 22.891749 24.116915 26.704143 26.762995 -8.65949 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.261403 -2.063048 -1.173551 3.390158 3.73125 5.159067 +test -6.261403 -2.063048 -1.173551 3.390158 3.73125 5.159067 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.56427 9.086324 10.901084 12.158216 12.798442 14.953101 +test 8.56427 9.086323 10.901084 12.158216 12.798442 14.9531 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.077099 19.958899 20.408168 22.104691 22.245835 22.64744 +test 15.077099 19.958899 20.408168 22.104691 22.245835 22.64744 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.924384 26.170732 26.206104 27.617294 -8.848695 -6.406704 +test 23.924384 26.170733 26.206105 27.617293 -8.848695 -6.406704 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.719903 -0.719903 2.436779 3.952457 3.952457 8.180471 +test -0.719903 -0.719903 2.436779 3.952457 3.952457 8.180471 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.808041 11.933835 11.933835 12.055023 12.055023 13.424337 +test 11.80804 11.933835 11.933835 12.055023 12.055023 13.424337 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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+benchmark 3.522126 3.522126 5.399068 8.244083 8.244083 9.320119 +test 3.522126 3.522126 5.399067 8.244083 8.244083 9.320119 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.319071 13.194021 13.194021 17.095286 22.519128 22.519128 +test 11.319071 13.194022 13.194022 17.095286 22.519128 22.519128 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.575025 26.316173 26.316173 27.104401 27.104401 28.738929 +test 22.575025 26.316173 26.316173 27.104401 27.104401 28.738929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.11931 0.551066 0.551066 0.551066 3.083586 3.083586 +test -11.119311 0.551065 0.551065 0.551065 3.083586 3.083586 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.083586 4.187055 8.697758 8.814731 8.814731 11.924746 +test 3.083586 4.187055 8.697758 8.814731 8.814731 11.924747 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.924746 11.924746 15.778279 25.635178 25.635178 25.635178 +test 11.924747 11.924747 15.778279 25.635178 25.635178 25.635178 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.060955 26.060955 26.060955 27.041925 27.041925 -10.964678 +test 26.060955 26.060955 26.060955 27.041925 27.041925 -10.964678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.722809 -0.305986 -0.305986 2.577088 4.258354 4.258354 +test -0.72281 -0.305986 -0.305986 2.577087 4.258353 4.258353 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.106404 7.424971 9.125146 9.586379 12.399655 12.399655 +test 5.106404 7.424972 9.125146 9.586379 12.399656 12.399656 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.970482 17.754167 21.825347 21.825347 23.717942 23.767306 +test 12.970482 17.754167 21.825347 21.825347 23.717942 23.767306 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.555911 27.806077 27.806077 28.627114 -10.178235 -2.835377 +test 25.555912 27.806076 27.806076 28.627114 -10.178235 -2.835377 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.417294 -1.417294 1.733979 3.833177 6.35817 6.35817 +test -1.417294 -1.417294 1.73398 3.833178 6.35817 6.35817 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.800198 10.059906 11.827468 13.880804 13.880804 14.606906 +test 8.800198 10.059906 11.827468 13.880805 13.880805 14.606906 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.272642 18.272642 19.928551 21.288107 22.074777 26.680265 +test 18.272642 18.272642 19.928551 21.288107 22.074777 26.680265 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.416925 28.561817 28.561818 -8.853922 -5.013926 -2.148663 +test 28.416924 28.561817 28.561817 -8.853922 -5.013927 -2.148664 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.148663 1.268141 2.239601 8.739662 8.739662 11.321055 +test -2.148664 1.268141 2.239601 8.739662 8.739662 11.321055 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.72916 13.85522 14.332608 14.332608 16.622506 16.959045 +test 11.72916 13.85522 14.332608 14.332608 16.622506 16.959044 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.327908 17.327908 19.964666 24.680396 25.176977 25.176978 +test 17.327909 17.327909 19.964666 24.680396 25.176977 25.176977 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.447594 26.568965 -7.095736 -7.095661 -2.399966 -2.399966 +test 25.447593 26.568965 -7.095736 -7.095662 -2.399966 -2.399966 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.393152 1.393215 10.524136 10.524136 12.444906 12.444906 +test 1.393152 1.393215 10.524136 10.524136 12.444906 12.444906 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.412131 13.412216 13.875034 13.875045 20.164133 20.164145 +test 13.41213 13.412216 13.875034 13.875045 20.164132 20.164144 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.43476 20.43476 21.101078 21.101078 22.239043 22.239232 +test 20.43476 20.43476 21.101078 21.101078 22.239043 22.239232 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.980771 -6.981137 -6.981056 -2.955781 -2.955775 2.660666 +test 27.98079 -6.981137 -6.981056 -2.955781 -2.955775 2.660666 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.660717 8.550543 8.550593 11.52045 11.520493 13.75772 +test 2.660717 8.550542 8.550593 11.52045 11.520492 13.75772 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.757761 16.664636 16.6647 18.440668 18.440668 19.921042 +test 13.757761 16.664636 16.664699 18.440668 18.440668 19.921042 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.921133 22.961801 22.96181 23.981592 23.98167 25.656105 +test 19.921134 22.961801 22.96181 23.981593 23.981671 25.65608 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.888296 -6.888213 -3.40015 -3.400142 4.932209 4.932223 +test -6.888296 -6.888213 -3.40015 -3.400142 4.932209 4.932223 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.727734 5.727849 11.450656 11.450709 13.887891 13.887929 +test 5.727734 5.727849 11.450656 11.450709 13.887891 13.887929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.400634 17.400672 19.267717 19.267809 20.100187 20.100295 +test 17.400634 17.400672 19.267717 19.26781 20.100187 20.100295 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.690541 21.690575 24.734307 24.734325 28.545291 -7.283378 +test 21.690541 21.690575 24.734307 24.734325 28.545306 -7.283378 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.520686 -3.736949 -2.622536 3.028538 4.93279 6.881919 +test -6.520687 -3.736949 -2.622536 3.028538 4.932789 6.881919 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.176597 10.138114 11.241465 13.940457 15.168668 16.588017 +test 7.176597 10.138114 11.241465 13.940457 15.168668 16.588017 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.51973 18.488855 18.793757 20.260326 20.722213 21.442318 +test 17.51973 18.488855 18.793757 20.260326 20.722214 21.442318 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.610751 23.923742 24.996052 26.789819 -7.492527 -6.470089 +test 23.61075 23.923742 24.996052 26.789799 -7.492528 -6.470089 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.853944 -1.965503 1.923437 4.816605 8.042716 8.777215 +test -3.853944 -1.965503 1.923437 4.816605 8.042716 8.777214 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.917247 9.606827 14.961784 16.40002 16.532342 16.632772 +test 8.917247 9.606827 14.961783 16.40002 16.532342 16.632772 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.810904 18.332981 21.124589 21.180635 22.384106 22.578572 +test 16.810904 18.332981 21.124589 21.180635 22.384107 22.578573 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.69572 24.446408 26.510351 -214.29031076 0.0 0.0 0.0 0.0 +test 23.69572 24.446408 26.510351 -214.29031076 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.29031076 0.0 1.0 2.0 -101.3929 Si +test 0.0 0.0 -214.29031076 0.0 1.0 2.0 -101.3929 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE-spin.param .param) 2> test.err.141216.inp=Si-RPBE-spin.param >&2 && mv $(basename Si-RPBE-spin.param .param).castep test.out.141216.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3e-06 0.0 0.0 -6.883151 -6.882846 -3.306954 -3.306919 +test 1.3e-05 0.0 0.0 -6.883151 -6.882846 -3.306954 -3.306919 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.115784 5.115872 5.795802 5.796277 11.492527 11.492654 +test 5.115786 5.115873 5.795798 5.796273 11.492526 11.492653 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.974874 13.975115 17.708812 17.70894 19.619045 19.619415 +test 13.974874 13.975115 17.708818 17.708946 19.619045 19.619415 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.114314 20.114689 21.685077 21.685087 24.986827 24.986889 +test 20.114313 20.114688 21.685076 21.685086 24.986826 24.986889 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.813422 -7.887856 -6.103321 -3.433665 -2.241917 4.177283 +test 28.813539 -7.887856 -6.103321 -3.433665 -2.241917 4.177283 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.411073 6.977698 7.278731 8.403894 12.196209 12.833423 +test 4.41107 6.977698 7.278728 8.403894 12.196206 12.833424 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.483407 17.082694 17.952093 18.510915 19.418342 20.014306 +test 14.483412 17.082692 17.952093 18.510917 19.418344 20.014306 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.906219 22.614353 23.101679 24.336774 26.950079 27.056266 +test 21.906218 22.614351 23.101682 24.33677 26.950079 27.056264 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.645605 -6.188166 -2.031671 -1.168213 3.492976 3.879042 +test -8.645605 -6.188166 -2.03167 -1.168212 3.492974 3.87904 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.227895 8.744432 9.236886 11.115983 12.298746 12.956388 +test 5.227892 8.74443 9.236887 11.115983 12.298747 12.956389 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.021835 15.192927 20.248337 20.595417 22.288384 22.423369 +test 15.021833 15.192929 20.248337 20.59542 22.288382 22.423368 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.696854 24.005335 26.39588 26.414252 27.899871 -8.832497 +test 22.696852 24.005332 26.395881 26.414253 27.899876 -8.832497 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.321702 -0.733368 -0.733368 2.556652 4.043829 4.043829 +test -6.321702 -0.733367 -0.733367 2.55665 4.043825 4.043825 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.597313 11.982107 11.982107 12.08412 12.149395 12.149395 +test 8.597315 11.982105 11.982105 12.084127 12.149394 12.149394 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.562195 21.032817 21.096151 23.204364 23.204364 23.37623 +test 13.562194 21.032821 21.096151 23.204363 23.204363 23.376225 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.37623 27.414182 28.386476 28.386492 -9.472536 -5.285958 +test 23.376225 27.414194 28.386478 28.386502 -9.472536 -5.285958 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.616125 -0.616125 2.727905 4.15135 4.15135 8.66688 +test -0.616124 -0.616124 2.727903 4.151346 4.151346 8.66688 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.645305 9.645305 10.538254 14.534416 14.990133 14.990133 +test 9.645303 9.645303 10.538259 14.534421 14.990131 14.990131 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.285838 19.772859 19.772859 23.994608 25.561458 26.370376 +test 18.285838 19.772857 19.772857 23.994616 25.56146 26.370374 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.370376 28.069275 28.069275 -10.362997 -3.310453 -0.274346 +test 26.370374 28.069276 28.069277 -10.362997 -3.310452 -0.274343 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.274346 2.833862 4.121699 4.121699 7.579077 8.260989 +test -0.274343 2.83386 4.121695 4.121695 7.579077 8.260988 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.260989 10.003251 12.752034 15.814176 15.814176 19.088066 +test 8.260988 10.003255 12.752039 15.814171 15.814171 19.088067 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.088066 19.243405 21.037917 26.659893 26.659893 27.586054 +test 19.088067 19.243406 21.037925 26.659893 26.659893 27.586054 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.586054 29.892532 -10.948008 -1.022223 0.214416 0.214416 +test 27.586054 29.892535 -10.948008 -1.022221 0.214419 0.214419 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.214907 3.554517 3.554517 5.453029 8.341147 8.341147 +test 3.214903 3.554513 3.554513 5.453027 8.341145 8.341145 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.823656 11.684166 13.424744 13.424744 17.71459 22.628104 +test 9.823664 11.684165 13.42474 13.42474 17.7146 22.628104 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.628104 22.745455 26.372287 26.372287 27.212145 27.212145 +test 22.628104 22.745456 26.372287 26.372287 27.212145 27.212145 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.887236 -11.058175 0.528631 0.528631 0.528631 3.122525 +test 28.887237 -11.058175 0.528635 0.528635 0.528635 3.12252 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.122525 3.122525 4.248039 8.855848 8.855848 9.255809 +test 3.12252 3.12252 4.248036 8.855847 8.855847 9.255818 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.22067 12.22067 12.22067 16.483888 25.751236 25.751236 +test 12.220666 12.220666 12.220666 16.483902 25.751238 25.751238 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.751236 26.236579 26.236579 26.236579 27.020532 27.020532 +test 25.751238 26.236579 26.236579 26.236579 27.02053 27.02053 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.909827 -0.736491 -0.306856 -0.306856 2.671644 4.278 +test -10.909827 -0.736489 -0.306854 -0.306854 2.67164 4.277997 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.278 5.175026 7.565198 9.165851 10.083998 12.681741 +test 4.277997 5.175023 7.565197 9.16585 10.084006 12.681736 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.681741 13.284011 18.3088 21.971747 21.971747 23.722316 +test 12.681736 13.284012 18.308809 21.971748 21.971748 23.722315 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.884965 25.690315 27.930406 27.930406 28.671959 -10.131199 +test 23.884965 25.690317 27.930406 27.930407 28.671958 -10.131199 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.846391 -1.402873 -1.402873 1.896023 4.034268 6.370751 +test -2.84639 -1.402873 -1.402873 1.896021 4.034266 6.370748 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.370751 8.882766 10.099058 12.247888 14.102923 14.102923 +test 6.370748 8.882766 10.099057 12.247896 14.102918 14.102918 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.987938 18.455721 18.455721 19.945938 21.423906 22.399346 +test 14.987944 18.455723 18.455723 19.945937 21.423905 22.399348 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.895636 28.569912 28.641234 28.641234 -8.818048 -5.014094 +test 26.89564 28.569913 28.641235 28.641235 -8.818048 -5.014093 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.126913 -2.126913 1.470522 2.473249 8.751887 8.751887 +test -2.126912 -2.126912 1.470521 2.473247 8.751884 8.751884 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.423046 11.764868 14.169046 14.36549 14.36549 16.648241 +test 11.423047 11.764867 14.169052 14.365488 14.365488 16.64824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.33899 17.668308 17.668308 20.152942 24.993913 25.381399 +test 17.338998 17.668308 17.668308 20.152941 24.993916 25.381397 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.3814 25.589882 26.816253 -7.077174 -7.076898 -2.375951 +test 25.381397 25.589882 26.816251 -7.077174 -7.076897 -2.37595 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.375951 1.619838 1.620089 10.520748 10.520748 12.519804 +test -2.37595 1.619837 1.620087 10.520742 10.520742 12.519807 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.519804 13.582504 13.582981 13.906557 13.906617 20.470727 +test 12.519807 13.582507 13.582984 13.906556 13.906616 20.470736 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.470801 20.776451 20.776451 21.285327 21.285327 22.577336 +test 20.47081 20.776451 20.776451 21.285323 21.285323 22.577333 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.578085 27.991688 -6.967666 -6.967365 -2.889266 -2.88924 +test 22.578082 27.991609 -6.967666 -6.967364 -2.889266 -2.88924 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.844336 2.844537 8.615803 8.615981 11.576485 11.576573 +test 2.844335 2.844536 8.6158 8.615978 11.576485 11.576573 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.852701 13.852943 16.742896 16.743146 18.72926 18.729284 +test 13.852702 13.852943 16.742897 16.743147 18.729264 18.729288 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.221659 20.222017 23.125975 23.126013 24.278692 24.279053 +test 20.221658 20.222016 23.125975 23.126013 24.27869 24.27905 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.775396 -6.883151 -6.882846 -3.306954 -3.306919 5.115784 +test 25.775488 -6.883151 -6.882846 -3.306954 -3.306919 5.115786 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.115872 5.795802 5.796277 11.492528 11.492654 13.974874 +test 5.115873 5.795798 5.796273 11.492526 11.492653 13.974874 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.975115 17.708812 17.70894 19.619045 19.619415 20.114314 +test 13.975115 17.708818 17.708946 19.619045 19.619414 20.114313 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.114689 21.685077 21.685087 24.986827 24.986889 28.813438 +test 20.114688 21.685076 21.685086 24.986826 24.986889 28.813493 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.276352 -6.507302 -3.633545 -2.56417 3.203402 5.090502 +test -7.276352 -6.507301 -3.633545 -2.56417 3.203401 5.090502 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.952803 7.275513 10.198571 11.303613 14.039971 15.270573 +test 6.9528 7.275511 10.198571 11.303612 14.039971 15.270573 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.858319 17.823875 18.509295 18.934843 20.470945 20.984784 +test 16.858323 17.823876 18.509293 18.934846 20.470946 20.984785 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.542907 23.774933 24.034417 25.276861 27.059105 -7.486708 +test 21.542905 23.774933 24.034415 25.27686 27.059109 -7.486707 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.450768 -3.74728 -1.948811 2.133732 4.969911 8.064018 +test -6.450768 -3.74728 -1.94881 2.133731 4.969911 8.064012 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.840237 9.031252 9.721798 15.148791 16.551086 16.623596 +test 8.840232 9.031254 9.721799 15.148794 16.551084 16.623595 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.728458 17.008643 18.461245 21.163644 21.507515 22.728812 +test 16.72846 17.008644 18.461247 21.163645 21.507523 22.728813 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.747378 23.994054 24.611124 26.751864 -6.883151 -6.882846 +test 22.747374 23.99405 24.61112 26.751866 -6.883151 -6.882846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.306954 -3.306919 5.115784 5.115871 5.795801 5.796276 +test -3.306953 -3.306919 5.115782 5.11587 5.795805 5.79628 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.492527 11.492654 13.974875 13.975115 17.708811 17.70894 +test 11.492528 11.492655 13.974875 13.975116 17.708807 17.708936 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.619046 19.619416 20.114314 20.114689 21.685076 21.685086 +test 19.619045 19.619415 20.114316 20.11469 21.685077 21.685087 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.986827 24.986889 28.813574 -7.887856 -6.103321 -3.433665 +test 24.986828 24.98689 28.813417 -7.887856 -6.103321 -3.433665 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.241917 4.177283 4.411072 6.977698 7.27873 8.403894 +test -2.241917 4.177283 4.411075 6.977698 7.278734 8.403894 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.196208 12.833423 14.483408 17.082694 17.952093 18.510914 +test 12.19621 12.833423 14.483404 17.082697 17.952092 18.510912 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.418342 20.014306 21.90622 22.614352 23.10168 24.336773 +test 19.418341 20.014305 21.906221 22.614354 23.101677 24.336777 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.95008 27.056265 -8.645605 -6.188166 -2.031671 -1.168213 +test 26.950081 27.056267 -8.645605 -6.188166 -2.031671 -1.168214 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.492975 3.879041 5.227895 8.74443 9.236886 11.115982 +test 3.492977 3.879043 5.227898 8.744433 9.236884 11.115982 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.298746 12.956389 15.021835 15.192927 20.248336 20.595418 +test 12.298745 12.956388 15.021837 15.192926 20.248336 20.595415 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.288384 22.423368 22.696853 24.005333 26.395881 26.414253 +test 22.288385 22.42337 22.696855 24.005335 26.395881 26.414253 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.899873 -8.832497 -6.321702 -0.733368 -0.733368 2.556651 +test 27.899869 -8.832497 -6.321702 -0.733369 -0.733369 2.556653 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.043828 4.043828 8.597311 11.982106 11.982106 12.08412 +test 4.043832 4.043832 8.59731 11.982108 11.982108 12.084113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.149396 12.149396 13.562195 21.032819 21.096149 23.204364 +test 12.149397 12.149397 13.562196 21.032815 21.096151 23.204363 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.204364 23.376229 23.376229 27.414184 28.386478 28.386482 +test 23.204363 23.376235 23.376235 27.414172 28.386477 28.386483 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -9.472536 -5.285958 -0.616125 -0.616125 2.727904 4.151349 +test -9.472536 -5.285958 -0.616126 -0.616126 2.727906 4.151353 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.151349 8.666878 9.645304 9.645304 10.538255 14.534417 +test 4.151353 8.666877 9.645306 9.645306 10.538251 14.534413 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.990133 14.990133 18.285838 19.772859 19.772859 23.994608 +test 14.990135 14.990135 18.285839 19.772861 19.772861 23.994601 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.561457 26.370376 26.370376 28.069274 28.069274 -10.362997 +test 25.561455 26.370378 26.370378 28.069275 28.069275 -10.362996 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.310453 -0.274345 -0.274345 2.833861 4.121698 4.121698 +test -3.310453 -0.274346 -0.274346 2.833864 4.121702 4.121702 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.579076 8.260989 8.260989 10.003251 12.752035 15.814175 +test 7.579077 8.260991 8.260991 10.003247 12.75203 15.81418 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.814175 19.088067 19.088067 19.243404 21.037917 26.659894 +test 15.81418 19.088066 19.088066 19.243404 21.03791 26.659894 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.659894 27.586052 27.586053 29.892532 -10.948008 -1.022222 +test 26.659894 27.586053 27.586053 29.892529 -10.948008 -1.022223 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.214417 0.214417 3.214906 3.554516 3.554516 5.453028 +test 0.214415 0.214415 3.214909 3.554521 3.554521 5.45303 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.341147 8.341147 9.823657 11.684165 13.424743 13.424743 +test 8.341149 8.341149 9.82365 11.684165 13.424746 13.424746 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.714588 22.628104 22.628104 22.745455 26.372288 26.372288 +test 17.71458 22.628104 22.628104 22.745455 26.372288 26.372288 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.212144 27.212144 28.887237 -11.058175 0.528632 0.528632 +test 27.212146 27.212146 28.887236 -11.058175 0.528629 0.528629 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.528632 3.122524 3.122524 3.122524 4.248038 8.855848 +test 0.528629 3.122529 3.122529 3.122529 4.248041 8.85585 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.855848 9.25581 12.220669 12.220669 12.220669 16.483886 +test 8.85585 9.255802 12.220672 12.220672 12.220672 16.483876 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.751239 25.751239 25.751239 26.236577 26.236577 26.236577 +test 25.751235 25.751235 25.751235 26.236579 26.236579 26.236579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.020531 27.020531 -10.909827 -0.73649 -0.306855 -0.306855 +test 27.020534 27.020534 -10.909826 -0.736492 -0.306856 -0.306856 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.671643 4.277999 4.277999 5.175025 7.565198 9.165851 +test 2.671647 4.278003 4.278003 5.175027 7.565199 9.165853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.083999 12.68174 12.68174 13.28401 18.308798 21.971748 +test 10.083991 12.681743 12.681743 13.28401 18.308792 21.971747 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.971748 23.722316 23.884964 25.690317 27.930405 27.930406 +test 21.971747 23.722318 23.884966 25.690314 27.930406 27.930406 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.671958 -10.131199 -2.846391 -1.402873 -1.402873 1.896022 +test 28.67196 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8.751889 8.751889 11.423046 11.764871 14.169041 14.365491 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.365489 16.648241 17.338989 17.668309 17.668309 20.152942 +test 14.365491 16.648243 17.338984 17.668308 17.668308 20.152943 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.993911 25.381399 25.3814 25.589883 26.816251 -7.077174 +test 24.993909 25.381401 25.381401 25.589883 26.816254 -7.077174 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.076897 -2.375951 -2.375951 1.619837 1.620088 10.520746 +test -7.076897 -2.37595 -2.37595 1.619839 1.620089 10.520752 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.520746 12.519805 12.519805 13.582505 13.582981 13.906557 +test 10.520752 12.519802 12.519802 13.582502 13.582979 13.906559 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.906617 20.470727 20.470801 20.776454 20.776454 21.285325 +test 13.906619 20.470719 20.470794 20.776451 20.776451 21.28533 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.285325 22.577335 22.578084 27.991512 -6.967666 -6.967365 +test 21.28533 22.577339 22.578088 27.991773 -6.967666 -6.967364 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.889266 -2.88924 2.844335 2.844536 8.615802 8.61598 +test -2.889266 -2.88924 2.844336 2.844537 8.615805 8.615983 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.576485 11.576573 13.852702 13.852943 16.742896 16.743146 +test 11.576486 11.576574 13.852702 13.852943 16.742895 16.743145 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.729259 18.729283 20.22166 20.222018 23.125973 23.126011 +test 18.729256 18.72928 20.221661 20.222018 23.125974 23.126012 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.278691 24.279052 25.775478 -6.883151 -6.882846 -3.306954 +test 24.278694 24.279055 25.775484 -6.883151 -6.882846 -3.306953 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.306919 5.115784 5.115871 5.795801 5.796276 11.492527 +test -3.306919 5.115782 5.11587 5.795805 5.79628 11.492528 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.492654 13.974875 13.975115 17.708811 17.70894 19.619046 +test 11.492655 13.974875 13.975116 17.708807 17.708936 19.619045 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.619416 20.114314 20.114689 21.685076 21.685086 24.986827 +test 19.619415 20.114316 20.11469 21.685077 21.685087 24.986828 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.986889 28.813457 -7.276352 -6.507301 -3.633546 -2.56417 +test 24.98689 28.813533 -7.276352 -6.507301 -3.633545 -2.56417 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.203401 5.090502 6.952802 7.275512 10.198571 11.303613 +test 3.203402 5.090502 6.952805 7.275514 10.198572 11.303614 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.039971 15.270573 16.858318 17.823875 18.509294 18.934843 +test 14.039971 15.270573 16.858315 17.823874 18.509296 18.934842 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.470945 20.984784 21.542907 23.774932 24.034417 25.276862 +test 20.470944 20.984784 21.542908 23.774933 24.034419 25.276864 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.059106 -7.486707 -6.450768 -3.74728 -1.948811 2.133731 +test 27.059102 -7.486707 -6.450768 -3.74728 -1.948811 2.133733 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.969911 8.064016 8.840235 9.031252 9.721799 15.148792 +test 4.969911 8.064022 8.840239 9.03125 9.721798 15.14879 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.551086 16.623596 16.72846 17.008641 18.461245 21.163644 +test 16.551088 16.623597 16.728457 17.008641 18.461244 21.163644 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.507517 22.728815 22.747375 23.994052 24.611123 26.751863 +test 21.507509 22.728812 22.747381 23.994057 24.611127 26.751862 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.82778529 0.0 0.0 0.0 0.0 0.0 0.0 -214.82778529 +test -214.82778527 0.0 0.0 0.0 0.0 0.0 0.0 -214.82778527 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -102.2146 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -102.2146 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC.param .param) 2> test.err.141216.inp=Si-WC.param >&2 && mv $(basename Si-WC.param .param).castep test.out.141216.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.907679 -6.907646 -3.417571 -3.417562 4.907803 +test 0.0 0.0 -6.90768 -6.907646 -3.417571 -3.417562 4.907803 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.907824 5.722265 5.722358 11.430428 11.430512 13.873836 +test 4.907824 5.722265 5.722358 11.430428 11.430512 13.873836 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.873839 17.371937 17.371988 19.249003 19.249063 20.08551 +test 13.873839 17.371937 17.371988 19.249004 19.249063 20.085509 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.085662 21.669146 21.669283 24.715135 24.715135 28.532955 +test 20.085662 21.669145 21.669282 24.715135 24.715136 28.533003 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.918339 -6.151372 -3.535884 -2.313822 3.982612 4.295188 +test -7.91834 -6.151372 -3.535885 -2.313823 3.982611 4.295188 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.829212 7.192415 8.311682 12.124614 12.701098 14.10002 +test 6.829212 7.192415 8.311682 12.124614 12.701097 14.10002 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.029795 17.768853 18.334928 19.236826 19.787467 21.76965 +test 17.029795 17.768853 18.334927 19.236826 19.787467 21.76965 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.512456 22.86595 24.106587 26.69223 26.743001 -8.678529 +test 22.512456 22.86595 24.106587 26.69223 26.743002 -8.678529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.279637 -2.083787 -1.19557 3.377013 3.719397 5.149094 +test -6.279637 -2.083788 -1.19557 3.377013 3.719397 5.149094 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.549724 9.061905 10.880575 12.139627 12.781491 14.941001 +test 8.549723 9.061905 10.880575 12.139627 12.78149 14.941001 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.05239 19.931632 20.383786 22.088955 22.225778 22.634648 +test 15.05239 19.931632 20.383785 22.088955 22.225778 22.634648 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.907152 26.150919 26.191708 27.593345 -8.867189 -6.424767 +test 23.907152 26.150919 26.191708 27.593345 -8.867189 -6.424767 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.744192 -0.744192 2.421837 3.947272 3.947272 8.152825 +test -0.744192 -0.744192 2.421837 3.947272 3.947272 8.152825 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.766565 11.91693 11.91693 12.045924 12.045924 13.410926 +test 11.766565 11.91693 11.91693 12.045924 12.045924 13.410926 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.755681 20.84081 22.941404 22.941404 23.302686 23.302686 +test 20.755682 20.84081 22.941404 22.941404 23.302686 23.302686 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.932108 28.277375 28.277379 -9.526411 -5.366617 -0.627814 +test 26.932106 28.277373 28.277373 -9.526412 -5.366617 -0.627814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.627814 2.596207 4.067614 4.067614 8.286643 9.539583 +test -0.627814 2.596207 4.067613 4.067614 8.286643 9.539583 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.539583 10.238674 14.258336 14.930134 14.930134 18.065129 +test 9.539583 10.238674 14.258336 14.930134 14.930134 18.065129 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.54732 19.54732 23.409269 25.327357 26.311342 26.311342 +test 19.54732 19.54732 23.409269 25.327357 26.311342 26.311342 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.956362 27.956362 -10.43029 -3.365157 -0.287337 -0.287337 +test 27.956361 27.956361 -10.430291 -3.365157 -0.287337 -0.287337 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.71679 4.07126 4.07126 7.450444 8.133309 8.133309 +test 2.71679 4.07126 4.07126 7.450444 8.133309 8.133309 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.525785 12.355313 15.666381 15.666381 18.920846 18.920846 +test 9.525785 12.355313 15.666381 15.666381 18.920846 18.920846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.988444 20.491581 26.606108 26.606108 27.453147 27.453147 +test 18.988444 20.491581 26.606108 26.606108 27.453147 27.453147 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.680168 -11.021531 -1.052733 0.202477 0.202477 3.135435 +test 29.680167 -11.021531 -1.052733 0.202477 0.202477 3.135435 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.516934 3.516934 5.383799 8.23642 8.23642 9.277762 +test 3.516934 3.516934 5.383798 8.23642 8.23642 9.277762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.299902 13.184192 13.184192 17.052549 22.496579 22.496579 +test 11.299903 13.184192 13.184192 17.052549 22.496578 22.496578 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.54636 26.294928 26.294928 27.085777 27.085777 28.711049 +test 22.54636 26.294928 26.294928 27.085777 27.085777 28.711049 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.135699 0.519964 0.519964 0.519964 3.080875 3.080875 +test -11.135699 0.519964 0.519964 0.519964 3.080874 3.080874 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.080875 4.177042 8.650866 8.808655 8.808655 11.913742 +test 3.080874 4.177041 8.650867 8.808655 8.808655 11.913742 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.913742 11.913742 15.727524 25.602075 25.602075 25.602075 +test 11.913742 11.913742 15.727523 25.602075 25.602075 25.602075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.036911 26.036911 26.036912 27.033586 27.033586 -10.982169 +test 26.036911 26.036911 26.036911 27.033586 27.033586 -10.982169 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.749213 -0.330316 -0.330316 2.569906 4.248627 4.248627 +test -0.749214 -0.330316 -0.330316 2.569906 4.248627 4.248627 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.093898 7.413861 9.11898 9.543799 12.388967 12.388967 +test 5.093898 7.413862 9.11898 9.5438 12.388967 12.388967 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.949033 17.716907 21.79723 21.79723 23.70954 23.751085 +test 12.949033 17.716907 21.79723 21.79723 23.70954 23.751084 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.521259 27.784927 27.784927 28.609603 -10.196141 -2.858607 +test 25.521259 27.784927 27.784927 28.609603 -10.196141 -2.858608 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.437894 -1.437894 1.721833 3.821346 6.34442 6.34442 +test -1.437895 -1.437895 1.721833 3.821346 6.344419 6.344419 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.783439 10.053613 11.788785 13.871561 13.871561 14.577091 +test 8.783439 10.053613 11.788785 13.871561 13.871561 14.577091 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.244242 18.244242 19.921469 21.274931 22.051286 26.64269 +test 18.244243 18.244243 19.921469 21.274931 22.051286 26.64269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.390869 28.544756 28.544756 -8.872615 -5.034918 -2.1678 +test 28.390869 28.544755 28.544756 -8.872615 -5.034919 -2.1678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.1678 1.253895 2.225815 8.725927 8.725927 11.302522 +test -2.1678 1.253895 2.225815 8.725926 8.725926 11.302521 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.723816 13.819509 14.312125 14.312125 16.616211 16.925719 +test 11.723816 13.819509 14.312125 14.312125 16.616211 16.925719 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.310117 17.310117 19.952457 24.649676 25.164659 25.16466 +test 17.310117 17.310117 19.952457 24.649675 25.16466 25.16466 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.432958 26.541037 -7.115153 -7.115125 -2.418739 -2.418739 +test 25.432958 26.541037 -7.115153 -7.115125 -2.41874 -2.41874 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.378432 1.378475 10.520079 10.520079 12.409978 12.409978 +test 1.378432 1.378475 10.520079 10.520079 12.409978 12.409978 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.386798 13.386826 13.869289 13.869289 20.129771 20.129799 +test 13.386798 13.386826 13.869289 13.869289 20.129771 20.129798 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.417092 20.417092 21.093445 21.093445 22.223868 22.223978 +test 20.417092 20.417092 21.093445 21.093445 22.223869 22.223979 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.953242 -7.000363 -7.00033 -2.97368 -2.973674 2.644858 +test 27.953249 -7.000363 -7.00033 -2.97368 -2.973674 2.644858 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.64489 8.539079 8.539123 11.498165 11.498237 13.742304 +test 2.64489 8.539078 8.539122 11.498165 11.498237 13.742304 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.74231 16.642785 16.642863 18.415298 18.415317 19.907221 +test 13.74231 16.642784 16.642863 18.415298 18.415316 19.907222 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.907264 22.942339 22.942356 23.967109 23.967158 25.632017 +test 19.907265 22.942339 22.942356 23.967109 23.967158 25.632017 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.907679 -6.907646 -3.417571 -3.417562 4.907803 4.907824 +test -6.90768 -6.907646 -3.417571 -3.417562 4.907803 4.907824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.722265 5.722358 11.430428 11.430512 13.873836 13.873839 +test 5.722265 5.722358 11.430428 11.430512 13.873836 13.873839 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.371937 17.371988 19.249003 19.249063 20.08551 20.085662 +test 17.371937 17.371988 19.249004 19.249063 20.085509 20.085662 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.669146 21.669283 24.715135 24.715136 28.532942 -7.302457 +test 21.669145 21.669282 24.715135 24.715135 28.532949 -7.302458 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.539946 -3.754083 -2.640913 3.012841 4.913352 6.87173 +test -6.539946 -3.754083 -2.640913 3.012841 4.913352 6.87173 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.164044 10.117416 11.224763 13.921522 15.152562 16.562888 +test 7.164043 10.117416 11.224763 13.921521 15.152562 16.562888 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.49965 18.473846 18.767115 20.244034 20.698424 21.426548 +test 17.49965 18.473846 18.767114 20.244034 20.698424 21.426548 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.592863 23.905787 24.981645 26.766707 -7.512109 -6.489246 +test 23.592863 23.905787 24.981645 26.766725 -7.51211 -6.489247 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.87099 -1.985171 1.909737 4.798218 8.039064 8.769051 +test -3.87099 -1.985171 1.909738 4.798218 8.039063 8.769051 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.889031 9.585307 14.936628 16.372648 16.524117 16.616172 +test 8.889031 9.585307 14.936627 16.372649 16.524116 16.616172 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.793082 18.310069 21.10099 21.148974 22.364719 22.571306 +test 16.793081 18.310069 21.100989 21.148974 22.364719 22.571307 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.684473 24.430347 26.48755 -214.46483899 0.0 0.0 0.0 0.0 +test 23.684473 24.430347 26.48755 -214.46483899 -0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.46483899 0.0 1.0 2.0 -101.4992 Si +test 0.0 -0.0 -214.46483899 0.0 1.0 2.0 -101.4992 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC-spin.param .param) 2> test.err.141216.inp=Si-WC-spin.param >&2 && mv $(basename Si-WC-spin.param .param).castep test.out.141216.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8e-06 0.0 0.0 -6.907689 -6.907655 -3.417575 -3.417567 +test 1.9e-05 0.0 0.0 -6.907689 -6.907655 -3.417575 -3.417567 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.9078 4.907821 5.722261 5.722354 11.430421 11.430506 +test 4.907802 4.907823 5.722258 5.722351 11.430419 11.430504 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.873831 13.873834 17.371936 17.371988 19.249007 19.249066 +test 13.873832 13.873835 17.371944 17.371996 19.249006 19.249066 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.085502 20.085654 21.669139 21.669276 24.715135 24.715135 +test 20.085502 20.085655 21.669135 21.669272 24.715135 24.715135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.532932 -7.918348 -6.15138 -3.53589 -2.313829 3.982609 +test 28.532986 -7.918348 -6.15138 -3.53589 -2.313829 3.98261 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.295184 6.829208 7.192411 8.311676 12.124609 12.701093 +test 4.295183 6.829209 7.192408 8.311675 12.124606 12.701095 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.100021 17.029788 17.76885 18.334923 19.236822 19.787465 +test 14.100028 17.029789 17.768851 18.334928 19.236822 19.787467 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.769647 22.512453 22.865947 24.106587 26.69223 26.743003 +test 21.769648 22.512449 22.865951 24.106583 26.69223 26.743007 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.678537 -6.279643 -2.083795 -1.195579 3.377008 3.719395 +test -8.678537 -6.279643 -2.083795 -1.195578 3.377007 3.719394 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.149089 8.549723 9.061901 10.880574 12.139623 12.781486 +test 5.149088 8.549721 9.061902 10.880576 12.139626 12.781487 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.940995 15.052385 19.931632 20.383781 22.088954 22.225777 +test 14.940995 15.052386 19.931631 20.383786 22.088954 22.225775 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.634643 23.907148 26.150917 26.191706 27.593344 -8.867197 +test 22.634643 23.907148 26.150916 26.191707 27.593352 -8.867198 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.424772 -0.744202 -0.744202 2.421833 3.947269 3.947269 +test -6.424772 -0.744201 -0.744201 2.421831 3.947267 3.947267 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.15283 11.766561 11.916925 11.916925 12.04592 12.04592 +test 8.152832 11.766568 11.916922 11.916922 12.045922 12.045922 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.41092 20.755681 20.840805 22.941405 22.941405 23.302683 +test 13.41092 20.755676 20.84081 22.941408 22.941408 23.30268 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.302683 26.932109 28.277365 28.277374 -9.526419 -5.366623 +test 23.30268 26.932129 28.277368 28.277391 -9.526419 -5.366623 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.627824 -0.627824 2.596202 4.06761 4.06761 8.286647 +test -0.627823 -0.627823 2.596201 4.067608 4.067608 8.286648 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.539579 9.539579 10.238671 14.258332 14.930129 14.930129 +test 9.53958 9.53958 10.238675 14.258338 14.930128 14.930128 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.065125 19.54732 19.54732 23.409274 25.327354 26.311337 +test 18.065121 19.54732 19.54732 23.409284 25.327354 26.311339 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.311337 27.956355 27.956355 -10.430297 -3.365165 -0.287347 +test 26.311339 27.956352 27.956353 -10.430297 -3.365164 -0.287346 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.287347 2.716785 4.071256 4.071256 7.450438 8.133307 +test -0.287346 2.716783 4.071253 4.071253 7.450437 8.133307 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.133307 9.525789 12.355314 15.66638 15.66638 18.920842 +test 8.133307 9.525793 12.35532 15.666377 15.666377 18.920844 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.920842 18.988442 20.491584 26.606101 26.606101 27.453141 +test 18.920844 18.988442 20.491591 26.606105 26.606105 27.453137 + Eigenvalue Eigenvalue Eigenvalue 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0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE.param .param) 2> test.err.141216.inp=Si-PBE.param >&2 && mv $(basename Si-PBE.param .param).castep test.out.141216.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.89532 -6.895125 -3.352007 -3.351984 5.02852 +test 0.0 0.0 -6.89532 -6.895125 -3.352007 -3.351984 5.02852 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.028579 5.766505 5.766808 11.465544 11.465616 13.934073 +test 5.028579 5.766505 5.766808 11.465544 11.465616 13.934073 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.934236 17.561605 17.561683 19.467075 19.467311 20.10202 +test 13.934236 17.561605 17.561683 19.467076 19.467311 20.10202 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.102255 21.677333 21.677355 24.871677 24.871714 28.698705 +test 20.102255 21.677332 21.677354 24.871677 24.871714 28.698781 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.90236 -6.124534 -3.475881 -2.271478 4.096863 4.36368 +test -7.90236 -6.124534 -3.475881 -2.271478 4.096864 4.36368 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.916651 7.243239 8.363446 12.167247 12.778732 14.319302 +test 6.916651 7.243239 8.363446 12.167247 12.778732 14.319303 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.061373 17.879521 18.436949 19.336938 19.915318 21.852867 +test 17.061373 17.879521 18.436949 19.336938 19.915319 21.852867 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.572431 22.996354 24.242596 26.846592 26.92702 -8.661062 +test 22.572431 22.996354 24.242597 26.846592 26.927021 -8.661062 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.226411 -2.054186 -1.1804 3.444623 3.814966 5.196517 +test -6.226411 -2.054186 -1.1804 3.444623 3.814966 5.196517 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.66414 9.162825 11.019322 12.232361 12.879683 14.988107 +test 8.66414 9.162825 11.019322 12.232361 12.879683 14.988107 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.131903 20.118252 20.500715 22.20626 22.342348 22.66833 +test 15.131903 20.118253 20.500715 22.206261 22.342349 22.66833 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.962362 26.296863 26.325812 27.771349 -8.84862 -6.36453 +test 23.962362 26.296864 26.325813 27.77135 -8.84862 -6.36453 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.739359 -0.739359 2.499433 4.006422 4.006422 8.411059 +test -0.739359 -0.739359 2.499433 4.006422 4.006422 8.411059 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.945437 11.955645 11.955645 12.108386 12.108386 13.496423 +test 11.945437 11.955645 11.955645 12.108386 12.108386 13.496423 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.944056 20.955833 23.093807 23.093807 23.349245 23.349245 +test 20.944056 20.955833 23.093808 23.093808 23.349245 23.349245 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.200828 28.342215 28.342228 -9.496262 -5.32001 -0.622479 +test 27.200829 28.342215 28.342218 -9.496262 -5.32001 -0.622479 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.622479 2.672191 4.119003 4.119003 8.509849 9.603041 +test -0.622479 2.672191 4.119003 4.119003 8.509849 9.603041 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.603041 10.406854 14.412646 14.966141 14.966141 18.192499 +test 9.603041 10.406854 14.412646 14.966141 14.966141 18.1925 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.681442 19.681442 23.742121 25.459034 26.343457 26.343457 +test 19.681443 19.681443 23.742122 25.459034 26.343457 26.343457 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.024323 28.024323 -10.392121 -3.334064 -0.281341 -0.281341 +test 28.024323 28.024323 -10.392121 -3.334064 -0.281342 -0.281342 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.784741 4.10234 4.10234 7.52425 8.210534 8.210534 +test 2.784741 4.10234 4.10234 7.52425 8.210534 8.210534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.800696 12.580025 15.755809 15.755809 19.01849 19.01849 +test 9.800697 12.580025 15.755809 15.755809 19.01849 19.01849 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.136055 20.799778 26.63568 26.63568 27.532182 27.532182 +test 19.136055 20.799778 26.63568 26.63568 27.532182 27.532182 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.802245 -10.979621 -1.036362 0.207499 0.207499 3.182412 +test 29.802245 -10.979621 -1.036362 0.207499 0.207499 3.182412 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.540298 3.540298 5.422027 8.300401 8.300401 9.587838 +test 3.540298 3.540298 5.422026 8.300401 8.300401 9.587839 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.525888 13.32811 13.32811 17.424665 22.573276 22.573276 +test 11.525888 13.328111 13.328111 17.424666 22.573276 22.573276 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.661686 26.339913 26.339913 27.159376 27.159376 28.813853 +test 22.661686 26.339913 26.339913 27.159376 27.159376 28.813853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.091355 0.522577 0.522577 0.522577 3.10704 3.10704 +test -11.091355 0.522577 0.522577 0.522577 3.10704 3.10704 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.10704 4.215684 8.837769 8.837769 8.994642 12.097839 +test 3.10704 4.215684 8.837769 8.837769 8.994643 12.097839 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.097839 12.097839 16.151883 25.687378 25.687378 25.687378 +test 12.097839 12.097839 16.151884 25.687378 25.687378 25.687378 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.155041 26.155041 26.155041 27.024918 27.024918 -10.940983 +test 26.155041 26.155041 26.155041 27.024917 27.024917 -10.940983 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.744265 -0.317774 -0.317774 2.631195 4.266404 4.266404 +test -0.744265 -0.317774 -0.317774 2.631195 4.266404 4.266404 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.139557 7.504768 9.147882 9.850296 12.56468 12.56468 +test 5.139556 7.504768 9.147882 9.850297 12.56468 12.56468 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.143909 18.048815 21.898384 21.898384 23.716959 23.830534 +test 13.143909 18.048816 21.898384 21.898384 23.716959 23.830534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.617597 27.871443 27.871443 28.643951 -10.159358 -2.854009 +test 25.617597 27.871443 27.871443 28.643951 -10.159358 -2.85401 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.417881 -1.417881 1.824787 3.947698 6.359814 6.359814 +test -1.417881 -1.417881 1.824787 3.947698 6.359814 6.359814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.840133 10.081617 12.048488 14.011622 14.011622 14.811279 +test 8.840133 10.081617 12.048488 14.011622 14.011622 14.81128 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.366579 18.366579 19.936461 21.363279 22.247493 26.786641 +test 18.366579 18.366579 19.936461 21.363279 22.247494 26.786641 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.491609 28.603513 28.603513 -8.841996 -5.024935 -2.14407 +test 28.491609 28.603513 28.603513 -8.841996 -5.024935 -2.14407 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.14407 1.381349 2.371854 8.741048 8.741048 11.371145 +test -2.14407 1.38135 2.371854 8.741047 8.741047 11.371145 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.749462 14.016821 14.3432 14.3432 16.636068 17.158635 +test 11.749462 14.016822 14.3432 14.3432 16.636067 17.158635 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.52299 17.52299 20.069368 24.844704 25.293882 25.293882 +test 17.522991 17.522991 20.069368 24.844704 25.293882 25.293882 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.522176 26.698393 -7.094609 -7.094432 -2.393813 -2.393813 +test 25.522176 26.698394 -7.094609 -7.094432 -2.393813 -2.393813 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.520417 1.520575 10.520865 10.520865 12.47358 12.47358 +test 1.520417 1.520575 10.520865 10.520865 12.47358 12.47358 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.497805 13.498121 13.892502 13.892544 20.317806 20.317856 +test 13.497805 13.498121 13.892502 13.892544 20.317806 20.317856 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.629092 20.629092 21.209515 21.209515 22.432278 22.432755 +test 20.629093 20.629093 21.209515 21.209515 22.432278 22.432755 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.970771 -6.983033 -6.98284 -2.923775 -2.923758 2.761857 +test 27.970834 -6.983033 -6.98284 -2.923775 -2.923758 2.761857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.761982 8.584321 8.584436 11.542786 11.542834 13.807135 +test 2.761982 8.584321 8.584435 11.542786 11.542834 13.807135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.807299 16.700278 16.700436 18.593851 18.593867 20.091864 +test 13.807299 16.700278 16.700436 18.593851 18.593868 20.091865 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.092094 23.0493 23.049328 24.151731 24.151949 25.710714 +test 20.092095 23.0493 23.049328 24.151732 24.151951 25.710626 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.89532 -6.895125 -3.352007 -3.351984 5.02852 5.028579 +test -6.89532 -6.895125 -3.352007 -3.351984 5.02852 5.028579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.766505 5.766808 11.465544 11.465616 13.934073 13.934236 +test 5.766505 5.766808 11.465544 11.465616 13.934073 13.934236 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.561605 17.561683 19.467075 19.467311 20.10202 20.102255 +test 17.561605 17.561683 19.467076 19.467311 20.10202 20.102255 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.677333 21.677355 24.871677 24.871714 28.698694 -7.289143 +test 21.677332 21.677354 24.871677 24.871714 28.69871 -7.289143 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.522617 -3.682629 -2.595666 3.124799 5.017007 6.919449 +test -6.522617 -3.682629 -2.595666 3.1248 5.017007 6.919448 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.229417 10.163168 11.271264 13.990359 15.223975 16.729213 +test 7.229417 10.163168 11.271264 13.990359 15.223975 16.729213 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.686929 18.494009 18.865333 20.370891 20.874691 21.486928 +test 17.686929 18.494009 18.865333 20.370891 20.874692 21.486928 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.705041 23.972832 25.155001 26.934186 -7.499217 -6.468393 +test 23.705041 23.972833 25.155001 26.934187 -7.499217 -6.468394 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.797651 -1.964244 2.041853 4.898703 8.054811 8.810322 +test -3.797651 -1.964244 2.041853 4.898704 8.054811 8.810322 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.969585 9.666292 15.058291 16.540432 16.582881 16.620041 +test 8.969585 9.666292 15.058291 16.540432 16.582882 16.620041 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.914221 18.395218 21.137729 21.347754 22.579567 22.677792 +test 16.914221 18.395218 21.137728 21.347754 22.579567 22.677792 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.866558 24.536817 26.637463 -214.70743331 0.0 0.0 0.0 0.0 +test 23.866558 24.536817 26.637463 -214.70743331 0.0 0.0 -0.0 -0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.70743331 0.0 1.0 2.0 -101.8765 Si +test 0.0 0.0 -214.70743331 0.0 1.0 2.0 -101.8765 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-PBE.param .param) 2> test.err.141216.inp=BN-PBE.param >&2 && mv $(basename BN-PBE.param .param).castep test.out.141216.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.8451 0.0 0.0 0.0 1.8451 0.0 0.0 +test 1.84514 0.0 0.0 0.0 1.84514 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.8451 -1.8451 0.0 0.0 0.0 -1.8451 +test 0.0 1.84514 -1.84514 0.0 0.0 0.0 -1.84514 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.8451 0.64 -0.64 -352.03534009 0.0 +test 0.0 0.0 0.0 -1.84514 0.64 -0.64 -352.03534009 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -352.03534009 0.0 +test 0.0 0.0 -0.0 0.0 -0.0 -352.03534009 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.85411 +test 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.8541 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.89508 0.0 0.0 +test 0.0 0.0 6.89516 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.85411 0.0 0.0 6.89508 +test 0.0 4.8541 0.0 0.0 6.89516 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.85411 0.0 +test 0.0 0.0 0.0 4.8541 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon Phonon +benchmark 0.0 6.89508 -0.04018 -0.04018 -0.04018 1103.4 1103.4 +test 0.0 6.89516 -0.04018 -0.04018 -0.04018 1103.4 1103.4 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1103.4 -0.04018 -0.04018 3.79865 1103.4 1103.4 1315.07 +test 1103.4 -0.04018 -0.04018 3.79872 1103.4 1103.4 1315.07 + Polarisability Polarisability Polarisability Polarisability +benchmark 3.38859 0.0 0.0 5.18304 +test 3.38858 0.0 0.0 5.18311 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.38859 +test 0.0 0.0 0.0 3.38858 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.18304 0.0 +test 0.0 0.0 5.18311 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.38859 0.0 +test 0.0 0.0 3.38858 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.18304 B N B N B +test 0.0 5.18311 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.872 +test N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8725 + ir ir ir ir ir ir ir ir p +benchmark 12.872 12.872 0.0 0.0 0.0 12.872 12.872 12.8723 1.77 +test 12.8725 12.8725 0.0 0.0 0.0 12.8725 12.8725 12.8728 1.77 + p q q q q q q s s +benchmark 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-WC.param .param) 2> test.err.141216.inp=BN-WC.param >&2 && mv $(basename BN-WC.param .param).castep test.out.141216.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.84047 0.0 0.0 0.0 1.84047 0.0 0.0 +test 1.83993 0.0 0.0 0.0 1.83993 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.84047 -1.84047 0.0 0.0 0.0 -1.84047 +test 0.0 1.83993 -1.83993 0.0 0.0 0.0 -1.83993 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.84047 0.63 -0.63 -351.69092657 0.0 +test 0.0 0.0 0.0 -1.83993 0.63 -0.63 -351.69092657 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -351.69092657 0.0 +test 0.0 0.0 -0.0 0.0 0.0 -351.69092657 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.5972 -262.8928 4.91753 +test 0.0 1.0 1.0 1.0 1.0 -70.5972 -262.8928 4.91753 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.94163 0.0 -0.0 +test 0.0 0.0 6.94043 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.91753 0.0 0.0 6.94163 +test 0.0 4.91753 0.0 0.0 6.94043 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 0.0 0.0 4.91753 -0.0 +test -0.0 0.0 0.0 4.91753 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon Phonon +benchmark -0.0 6.94163 -0.04016 -0.04016 -0.04016 1105.22 1105.22 +test -0.0 6.94043 -0.04016 -0.04016 -0.04016 1105.22 1105.22 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1105.22 -0.04016 -0.04016 1.56117 1105.22 1105.22 1313.13 +test 1105.22 -0.04016 -0.04016 1.56084 1105.22 1105.22 1313.02 + Polarisability Polarisability Polarisability Polarisability +benchmark 3.44435 0.0 0.0 5.22397 +test 3.44435 0.0 0.0 5.22291 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 -0.0 0.0 3.44435 +test 0.0 0.0 0.0 3.44435 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.22397 -0.0 +test 0.0 0.0 5.22291 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.44435 -0.0 +test 0.0 0.0 3.44435 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark -0.0 5.22397 B N B N B +test -0.0 5.22291 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8079 +test N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8003 + ir ir ir ir ir ir ir ir p +benchmark 12.8079 12.8079 0.0 0.0 0.0 12.8079 12.8079 12.8079 1.78 +test 12.8003 12.8003 0.0 0.0 0.0 12.8003 12.8003 12.8003 1.78 + p q q q q q q s s +benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-PW91.param .param) 2> test.err.141216.inp=BN-PW91.param >&2 && mv $(basename BN-PW91.param .param).castep test.out.141216.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.85576 0.0 0.0 0.0 1.85576 0.0 0.0 +test 1.85579 0.0 0.0 0.0 1.85579 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.85576 -1.85576 0.0 0.0 0.0 -1.85576 +test 0.0 1.85579 -1.85579 0.0 0.0 0.0 -1.85579 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.85576 0.65 -0.65 -352.52498471 0.0 +test 0.0 0.0 0.0 -1.85579 0.65 -0.65 -352.52498471 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -352.52498471 0.0 +test 0.0 0.0 0.0 0.0 -0.0 -352.52498471 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.83541 +test 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.8354 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.93652 0.0 0.0 +test 0.0 0.0 6.93658 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.83541 0.0 0.0 6.93652 +test 0.0 4.8354 0.0 0.0 6.93658 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.83541 0.0 +test 0.0 0.0 0.0 4.8354 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark 0.0 6.93652 -0.040094 -0.040094 -0.040094 1093.74 +test 0.0 6.93658 -0.040094 -0.040094 -0.040094 1093.74 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1093.74 1093.74 -0.040094 -0.040094 6.09826 1093.74 1093.74 +test 1093.74 1093.74 -0.040094 -0.040094 6.09835 1093.74 1093.74 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1309.99 3.37215 0.0 0.0 5.21948 +test 1310.0 3.37214 0.0 0.0 5.21953 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.37215 +test 0.0 0.0 0.0 3.37214 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.21948 0.0 +test 0.0 0.0 5.21953 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.37215 0.0 +test 0.0 0.0 3.37214 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.21948 B N B N B +test 0.0 5.21953 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.35 5.65 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0202 +test N 2.35 5.65 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0207 + ir ir ir ir ir ir ir ir p +benchmark 13.0202 13.0202 0.0 0.0 0.0 13.0202 13.0202 13.0209 1.77 +test 13.0207 13.0207 0.0 0.0 0.0 13.0207 13.0207 13.0214 1.77 + p q q q q q q s s +benchmark 4.19 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.19 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-PBESOL.param .param) 2> test.err.141216.inp=BN-PBESOL.param >&2 && mv $(basename BN-PBESOL.param .param).castep test.out.141216.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.83022 0.0 0.0 0.0 1.83022 0.0 0.0 +test 1.82969 0.0 0.0 0.0 1.82969 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.83022 -1.83022 0.0 0.0 0.0 -1.83022 +test 0.0 1.82969 -1.82969 0.0 0.0 0.0 -1.82969 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.83022 0.62 -0.62 -351.23760425 0.0 +test 0.0 0.0 0.0 -1.82969 0.62 -0.62 -351.23760425 -0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -351.23760425 0.0 +test 0.0 0.0 0.0 0.0 0.0 -351.23760425 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.4801 -262.4757 4.94514 +test 0.0 1.0 1.0 1.0 1.0 -70.4801 -262.4757 4.94514 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.93162 0.0 0.0 +test 0.0 0.0 6.93048 0.0 -0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.94514 0.0 0.0 6.93162 +test 0.0 4.94514 0.0 0.0 6.93048 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 0.0 0.0 4.94514 0.0 +test 0.0 0.0 0.0 4.94514 -0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark -0.0 6.93162 -0.040161 -0.040161 -0.040161 1109.43 +test 0.0 6.93048 -0.040161 -0.040161 -0.040161 1109.43 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1109.43 1109.43 -0.040161 -0.040161 1.64963 1109.43 1109.43 +test 1109.43 1109.43 -0.040161 -0.040161 1.64929 1109.43 1109.43 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1313.49 3.46863 0.0 0.0 5.21517 +test 1313.38 3.46863 0.0 0.0 5.21417 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.46863 +test 0.0 -0.0 0.0 3.46863 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.21517 -0.0 +test 0.0 0.0 5.21417 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.46863 0.0 +test 0.0 0.0 3.46863 -0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark -0.0 5.21517 B N B N B +test 0.0 5.21417 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.38 5.62 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6656 +test N 2.38 5.62 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6583 + ir ir ir ir ir ir ir ir p +benchmark 12.6656 12.6656 0.0 0.0 0.0 12.6656 12.6656 12.6657 1.79 +test 12.6583 12.6583 0.0 0.0 0.0 12.6583 12.6583 12.6584 1.79 + p q q q q q q s s +benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.45 +test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.45 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-RPBE.param .param) 2> test.err.141216.inp=BN-RPBE.param >&2 && mv $(basename BN-RPBE.param .param).castep test.out.141216.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.84688 0.0 0.0 0.0 1.84688 0.0 0.0 +test 1.8469 0.0 0.0 0.0 1.8469 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.84688 -1.84688 0.0 0.0 0.0 -1.84688 +test 0.0 1.8469 -1.8469 0.0 0.0 0.0 -1.8469 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.84688 0.63 -0.63 -352.19088223 0.0 +test 0.0 0.0 0.0 -1.8469 0.63 -0.63 -352.19088223 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -352.19088223 0.0 +test 0.0 0.0 0.0 0.0 0.0 -352.19088223 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -71.2314 -264.1821 4.82215 +test 0.0 1.0 1.0 1.0 1.0 -71.2314 -264.1821 4.82214 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.86957 0.0 0.0 +test 0.0 0.0 6.86959 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.82215 0.0 0.0 6.86957 +test 0.0 4.82214 0.0 0.0 6.86959 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.82215 0.0 +test 0.0 0.0 0.0 4.82214 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark 0.0 6.86957 -0.040188 -0.040188 -0.040188 1102.71 +test 0.0 6.86959 -0.040188 -0.040188 -0.040188 1102.71 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1102.71 1102.71 -0.040188 -0.040188 4.75044 1102.71 1102.71 +test 1102.71 1102.71 -0.040188 -0.040188 4.75048 1102.71 1102.71 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1316.15 3.36049 0.0 0.0 5.16061 +test 1316.16 3.36048 0.0 0.0 5.16063 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.36049 +test 0.0 0.0 0.0 3.36048 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.16061 0.0 +test 0.0 0.0 5.16063 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.36049 0.0 +test 0.0 0.0 3.36048 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.16061 B N B N B +test 0.0 5.16063 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8966 +test N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8968 + ir ir ir ir ir ir ir ir p +benchmark 12.8966 12.8966 0.0 0.0 0.0 12.8966 12.8966 12.897 1.77 +test 12.8968 12.8968 0.0 0.0 0.0 12.8968 12.8968 12.8972 1.77 + p q q q q q q s s +benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename BN-LDA.param .param) 2> test.err.141216.inp=BN-LDA.param >&2 && mv $(basename BN-LDA.param .param).castep test.out.141216.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.82837 0.0 0.0 0.0 1.82837 0.0 0.0 +test 1.82791 0.0 0.0 0.0 1.82791 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.82837 -1.82837 0.0 0.0 0.0 -1.82837 +test 0.0 1.82791 -1.82791 0.0 0.0 0.0 -1.82791 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.82837 0.64 -0.64 -351.27686255 0.0 +test 0.0 0.0 0.0 -1.82791 0.64 -0.64 -351.27686255 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -351.27686255 0.0 +test 0.0 0.0 -0.0 0.0 0.0 -351.27686255 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.3621 -262.0009 4.97035 +test 0.0 1.0 1.0 1.0 1.0 -70.3621 -262.0009 4.97035 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.94572 0.0 0.0 +test 0.0 0.0 6.94471 0.0 -0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.97035 0.0 0.0 6.94572 +test 0.0 4.97035 0.0 0.0 6.94471 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.97035 0.0 +test 0.0 0.0 0.0 4.97035 -0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark 0.0 6.94572 -0.040147 -0.040147 -0.040147 1111.42 +test 0.0 6.94471 -0.040147 -0.040147 -0.040147 1111.42 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1111.42 1111.42 -0.040147 -0.040147 0.037795 1111.42 1111.42 +test 1111.42 1111.42 -0.040147 -0.040147 0.037785 1111.42 1111.42 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1313.84 3.49079 0.0 0.0 5.22757 +test 1313.75 3.49079 0.0 0.0 5.22668 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.49079 +test 0.0 -0.0 0.0 3.49079 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.22757 0.0 +test 0.0 0.0 5.22668 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.49079 0.0 +test 0.0 0.0 3.49079 -0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.22757 B N B N B +test 0.0 5.22668 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6401 +test N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6337 + ir ir ir ir ir ir ir ir p +benchmark 12.6401 12.6401 0.0 0.0 0.0 12.6401 12.6401 12.6401 1.78 +test 12.6337 12.6337 0.0 0.0 0.0 12.6337 12.6337 12.6337 1.78 + p q q q q q q s s +benchmark 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.58 1.46 +test 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.58 1.46 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91-stress.param .param) 2> test.err.141216.inp=Si-PW91-stress.param >&2 && mv $(basename Si-PW91-stress.param .param).castep test.out.141216.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.32142178 -214.52847006 -214.67771488 -0.1929 +test 0.0 0.0 -214.32142178 -214.52847006 -214.67771488 -0.1929 + Force Force Force Force Force FreeEnergy +benchmark -1.55658 -1.55658 0.1929 1.55658 1.55658 -214.32142178 +test -1.55658 -1.55658 0.1929 1.55658 1.55658 -214.32142178 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.52847006 -214.67771488 0.0 1.0 2.0 -101.8765 Si +test -214.52847006 -214.67771488 0.0 1.0 2.0 -101.8765 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.56143 2.34574 2.34574 -4.72151 6.43806 -4.72151 +test Si Si -5.56143 2.34574 2.34574 -4.72151 6.43806 -4.72151 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.928503 0.0 0.0 2.7 2.7 1.3 1.3 +test 4.0 4.0 0.0 0.0 -3.928503 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE-stress-spin.param .param) 2> test.err.141216.inp=Si-PBE-stress-spin.param >&2 && mv $(basename Si-PBE-stress-spin.param .param).castep test.out.141216.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.6e-05 5e-06 1.1e-05 0.0 0.0 -214.07312416 -214.27983656 +test 5.3e-05 1e-05 1.5e-05 0.0 0.0 -214.07312415 -214.27983656 + Energy Force Force Force Force Force Force +benchmark -214.42849174 -0.18325 -1.5526 -1.5526 0.18325 1.5526 1.5526 +test -214.42849174 -0.18325 -1.5526 -1.5526 0.18325 1.5526 1.5526 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -214.07312416 -214.27983656 -214.42849174 0.0 1.0 2.0 +test -214.07312415 -214.27983656 -214.42849174 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.8765 Si Si Si 0.0 -0.0 -0.0 -0.0 -0.0 -5.83542 +test -101.8765 Si Si Si 0.0 -0.0 0.0 0.0 0.0 -5.83542 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.33019 2.33019 -5.00358 6.51744 -5.00358 4.0 4.0 0.0 0.0 +test 2.33019 2.33019 -5.00359 6.51744 -5.00359 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 +test -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA-stress-spin.param .param) 2> test.err.141216.inp=Si-LDA-stress-spin.param >&2 && mv $(basename Si-LDA-stress-spin.param .param).castep test.out.141216.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 5e-05 1e-05 1e-06 0.0 0.0 -213.823675 -214.02710608 +test 5.3e-05 1e-05 1e-06 0.0 0.0 -213.823675 -214.02710608 + Energy Force Force Force Force Force Force +benchmark -214.1737496 -0.20553 -1.56884 -1.56884 0.20553 1.56884 1.56884 +test -214.1737496 -0.20553 -1.56884 -1.56884 0.20553 1.56884 1.56884 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -213.823675 -214.02710608 -214.1737496 0.0 1.0 2.0 +test -213.823675 -214.02710608 -214.1737496 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.3043 Si Si Si -0.0 -0.0 0.0 0.0 0.0 -5.3457 +test -101.3043 Si Si Si 0.0 -0.0 0.0 0.0 0.0 -5.3457 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 4.0 0.0 0.0 +test 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 +test -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-LDA-stress.param .param) 2> test.err.141216.inp=Si-LDA-stress.param >&2 && mv $(basename Si-LDA-stress.param .param).castep test.out.141216.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.823675 -214.02710608 -214.1737496 -0.20553 +test 0.0 0.0 -213.823675 -214.02710608 -214.1737496 -0.20553 + Force Force Force Force Force FreeEnergy +benchmark -1.56884 -1.56884 0.20553 1.56884 1.56884 -213.823675 +test -1.56884 -1.56884 0.20553 1.56884 1.56884 -213.823675 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.02710608 -214.1737496 0.0 1.0 2.0 -101.3043 Si +test -214.02710608 -214.1737496 0.0 1.0 2.0 -101.3043 Si + Species Species Stress Stress Stress Stress Stress Stress Total +benchmark Si Si -5.3457 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 +test Si Si -5.3457 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 + Total d d dEtot/dlogE f f p p s s +benchmark 4.0 0.0 0.0 -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 0.0 0.0 -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL-stress.param .param) 2> test.err.141216.inp=Si-PBESOL-stress.param >&2 && mv $(basename Si-PBESOL-stress.param .param).castep test.out.141216.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.65676551 -213.86113719 -214.00820517 -0.19784 +test 0.0 0.0 -213.65676551 -213.86113719 -214.00820517 -0.19784 + Force Force Force Force Force FreeEnergy +benchmark -1.56191 -1.56191 0.19784 1.56191 1.56191 -213.65676551 +test -1.56191 -1.56191 0.19784 1.56191 1.56191 -213.65676551 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -213.86113719 -214.00820517 0.0 1.0 2.0 -101.3929 Si +test -213.86113719 -214.00820517 0.0 1.0 2.0 -101.3929 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.39266 2.27223 2.27223 -4.52671 6.65748 -4.52671 +test Si Si -5.39266 2.27223 2.27223 -4.52671 6.65748 -4.52671 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.875169 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 4.0 0.0 0.0 -3.875169 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE-stress-spin.param .param) 2> test.err.141216.inp=Si-RPBE-stress-spin.param >&2 && mv $(basename Si-RPBE-stress-spin.param .param).castep test.out.141216.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 5.1e-05 1.3e-05 6e-06 0.0 0.0 -214.19296224 -214.40066132 +test 7.2e-05 5e-06 3e-06 0.0 0.0 -214.19296223 -214.40066132 + Energy Force Force Force Force Force Force +benchmark -214.55005102 -0.1702 -1.54535 -1.54535 0.1702 1.54535 1.54535 +test -214.55005102 -0.1702 -1.54535 -1.54535 0.1702 1.54535 1.54535 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -214.19296224 -214.40066132 -214.55005102 0.0 1.0 2.0 +test -214.19296223 -214.40066132 -214.55005102 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -102.2146 Si Si Si 0.0 0.0 -0.0 -0.0 -0.0 -6.28609 +test -102.2146 Si Si Si 0.0 -0.0 -0.0 -0.0 -0.0 -6.28609 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.36296 2.36296 -5.48298 6.48913 -5.48298 4.0 4.0 0.0 0.0 +test 2.36296 2.36296 -5.48298 6.48913 -5.48298 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 +test -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC-stress-spin.param .param) 2> test.err.141216.inp=Si-WC-stress-spin.param >&2 && mv $(basename Si-WC-stress-spin.param .param).castep test.out.141216.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.2e-05 1.2e-05 2e-06 0.0 0.0 -213.83143113 -214.03656151 +test 4.8e-05 1.6e-05 3e-06 0.0 0.0 -213.83143112 -214.03656151 + Energy Force Force Force Force Force Force +benchmark -214.18426819 -0.20515 -1.56354 -1.56354 0.20515 1.56354 1.56354 +test -214.18426819 -0.20515 -1.56354 -1.56354 0.20515 1.56354 1.56354 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -213.83143113 -214.03656151 -214.18426819 0.0 1.0 2.0 +test -213.83143112 -214.03656151 -214.18426819 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.4992 Si Si Si -0.0 0.0 -0.0 0.0 0.0 -5.11822 +test -101.4992 Si Si Si 0.0 -0.0 0.0 -0.0 -0.0 -5.11822 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.28196 2.28196 -4.24645 6.58417 -4.24645 4.0 4.0 0.0 0.0 +test 2.28196 2.28196 -4.24645 6.58417 -4.24645 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 +test -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBESOL-stress-spin.param .param) 2> test.err.141216.inp=Si-PBESOL-stress-spin.param >&2 && mv $(basename Si-PBESOL-stress-spin.param .param).castep test.out.141216.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.5e-05 7e-06 1e-05 0.0 0.0 -213.6567655 -213.86113719 +test 5.1e-05 1e-05 1e-05 0.0 0.0 -213.65676549 -213.86113719 + Energy Force Force Force Force Force Force +benchmark -214.00820517 -0.19784 -1.56191 -1.56191 0.19784 1.56191 1.56191 +test -214.00820517 -0.19784 -1.56191 -1.56191 0.19784 1.56191 1.56191 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -213.6567655 -213.86113719 -214.00820517 0.0 1.0 2.0 +test -213.65676549 -213.86113719 -214.00820517 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.3929 Si Si Si -0.0 0.0 -0.0 -0.0 -0.0 -5.39266 +test -101.3929 Si Si Si -0.0 0.0 0.0 0.0 0.0 -5.39266 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.27223 2.27223 -4.52672 6.65748 -4.52672 4.0 4.0 0.0 0.0 +test 2.27223 2.27223 -4.52672 6.65748 -4.52672 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.87517 0.0 0.0 2.71 2.71 1.29 1.29 +test -3.87517 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PBE-stress.param .param) 2> test.err.141216.inp=Si-PBE-stress.param >&2 && mv $(basename Si-PBE-stress.param .param).castep test.out.141216.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.07312417 -214.27983656 -214.42849174 -0.18325 +test 0.0 0.0 -214.07312417 -214.27983656 -214.42849174 -0.18325 + Force Force Force Force Force FreeEnergy +benchmark -1.5526 -1.5526 0.18325 1.5526 1.5526 -214.07312417 +test -1.5526 -1.5526 0.18325 1.5526 1.5526 -214.07312417 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.27983656 -214.42849174 0.0 1.0 2.0 -101.8765 Si +test -214.27983656 -214.42849174 0.0 1.0 2.0 -101.8765 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.83542 2.33019 2.33019 -5.00358 6.51744 -5.00358 +test Si Si -5.83542 2.33019 2.33019 -5.00358 6.51744 -5.00358 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 +test 4.0 4.0 0.0 0.0 -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-RPBE-stress.param .param) 2> test.err.141216.inp=Si-RPBE-stress.param >&2 && mv $(basename Si-RPBE-stress.param .param).castep test.out.141216.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.19296222 -214.40066132 -214.55005102 -0.1702 +test 0.0 0.0 -214.19296222 -214.40066132 -214.55005102 -0.1702 + Force Force Force Force Force FreeEnergy +benchmark -1.54535 -1.54535 0.1702 1.54535 1.54535 -214.19296222 +test -1.54535 -1.54535 0.1702 1.54535 1.54535 -214.19296222 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.40066132 -214.55005102 0.0 1.0 2.0 -102.2146 Si +test -214.40066132 -214.55005102 0.0 1.0 2.0 -102.2146 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -6.28609 2.36296 2.36296 -5.48298 6.48913 -5.48298 +test Si Si -6.28609 2.36296 2.36296 -5.48298 6.48913 -5.48298 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 +test 4.0 4.0 0.0 0.0 -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-PW91-stress-spin.param .param) 2> test.err.141216.inp=Si-PW91-stress-spin.param >&2 && mv $(basename Si-PW91-stress-spin.param .param).castep test.out.141216.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.5e-05 6e-06 7e-06 0.0 0.0 -214.32142176 -214.52847006 +test 5.3e-05 1e-05 9e-06 0.0 0.0 -214.32142175 -214.52847006 + Energy Force Force Force Force Force Force +benchmark -214.67771488 -0.1929 -1.55658 -1.55658 0.1929 1.55658 1.55658 +test -214.67771488 -0.1929 -1.55658 -1.55658 0.1929 1.55658 1.55658 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -214.32142176 -214.52847006 -214.67771488 0.0 1.0 2.0 +test -214.32142175 -214.52847006 -214.67771488 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.8765 Si Si Si -0.0 -0.0 0.0 0.0 0.0 -5.56143 +test -101.8765 Si Si Si 0.0 -0.0 0.0 -0.0 -0.0 -5.56143 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.34574 2.34574 -4.72151 6.43806 -4.72151 4.0 4.0 0.0 0.0 +test 2.34574 2.34574 -4.72151 6.43806 -4.72151 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.928504 0.0 0.0 2.7 2.7 1.3 1.3 +test -3.928504 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename Si-WC-stress.param .param) 2> test.err.141216.inp=Si-WC-stress.param >&2 && mv $(basename Si-WC-stress.param .param).castep test.out.141216.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.83143114 -214.03656151 -214.18426819 -0.20515 +test 0.0 0.0 -213.83143114 -214.03656151 -214.18426819 -0.20515 + Force Force Force Force Force FreeEnergy +benchmark -1.56354 -1.56354 0.20515 1.56354 1.56354 -213.83143114 +test -1.56354 -1.56354 0.20515 1.56354 1.56354 -213.83143114 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.03656151 -214.18426819 0.0 1.0 2.0 -101.4992 Si +test -214.03656151 -214.18426819 0.0 1.0 2.0 -101.4992 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.11822 2.28196 2.28196 -4.24644 6.58417 -4.24644 +test Si Si -5.11822 2.28196 2.28196 -4.24644 6.58417 -4.24644 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 4.0 0.0 0.0 -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_up_sX.param .param) 2> test.err.141216.inp=H_up_sX.param >&2 && mv $(basename H_up_sX.param .param).castep test.out.141216.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 +test 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_up_HSE.param .param) 2> test.err.141216.inp=H_up_HSE.param >&2 && mv $(basename H_up_HSE.param .param).castep test.out.141216.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 +test 1.0 -0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_down_sX.param .param) 2> test.err.141216.inp=H_down_sX.param >&2 && mv $(basename H_down_sX.param .param).castep test.out.141216.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 +test 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_down_HSE.param .param) 2> test.err.141216.inp=H_down_HSE.param >&2 && mv $(basename H_down_HSE.param .param).castep test.out.141216.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 +test 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_up_PBE.param .param) 2> test.err.141216.inp=H_up_PBE.param >&2 && mv $(basename H_up_PBE.param .param).castep test.out.141216.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 +test 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.3901 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.3901 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using mpirun -np 4 /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.mpi $(basename H_down_PBE.param .param) 2> test.err.141216.inp=H_down_PBE.param >&2 && mv $(basename H_down_PBE.param .param).castep test.out.141216.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 +test 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.3901 H H -1.0 -1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.3901 H H -1.0 -1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +All done. 416 out of 416 tests passed. +Wed 14 Dec 15:11:30 GMT 2016 diff --git a/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_serial_sharc_build_tests.log b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_serial_sharc_build_tests.log new file mode 100644 index 000000000..94ece6865 --- /dev/null +++ b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_serial_sharc_build_tests.log @@ -0,0 +1,17335 @@ +Wed 14 Dec 14:37:05 GMT 2016 +Using executable: /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial. +Test id: 141216. +Benchmark: 7.1. + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename methane-efield.param .param) 2> test.err.141216.inp=methane-efield.param >&2 && mv $(basename methane-efield.param .param).castep test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=methane-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.29 0.32 0.32 0.32 -1.25 -212.0291663 -0.43154 -0.43154 +test 0.29 0.32 0.32 0.32 -1.25 -212.0291663 -0.43153 -0.43153 + Force Force Force Force Force Force Force +benchmark -0.43154 -0.32778 -0.32778 -0.32217 -0.32778 -0.32217 -0.32778 +test -0.43153 -0.32779 -0.32779 -0.32215 -0.32779 -0.32215 -0.32779 + Force Force Force Force Force Force FreeEnergy +benchmark -0.32217 -0.32778 -0.32778 1.40928 1.40928 1.40928 -212.0291663 +test -0.32215 -0.32779 -0.32779 1.40927 1.40927 1.40927 -212.0291663 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.3489 -12.0991 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.71 0.68 +test C H H H H H C 0.71 0.68 + Total Total Total d d d d d f f f f f p p +benchmark 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.68 0.68 5.25 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + p p p s s s s s +benchmark 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 +test 0.0 0.0 3.68 0.71 0.68 0.68 0.68 1.57 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-dipole-sc.param .param) 2> test.err.141216.inp=BN-dipole-sc.param >&2 && mv $(basename BN-dipole-sc.param .param).castep test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. +Passed. + Charge Charge Energy Force Force Force Force +benchmark 0.56 -0.56 -340.96333384 0.0017 0.0017 0.0017 -0.0017 +test 0.56 -0.56 -340.96333422 0.00169 0.00169 0.00169 -0.00169 + Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion +benchmark -0.0017 -0.0017 -341.10374871 0.0 0.0 1.0 1.0 +test -0.00169 -0.00169 -341.10374923 0.0 0.0 1.0 1.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d +benchmark -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 +test -70.1822 -261.9535 B N B N 2.44 5.56 0.0 0.0 + f f p p s s +benchmark 0.0 0.0 1.59 3.78 0.85 1.78 +test 0.0 0.0 1.59 3.78 0.85 1.78 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-dipole-static.param .param) 2> test.err.141216.inp=BN-dipole-static.param >&2 && mv $(basename BN-dipole-static.param .param).castep test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-dipole-static.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Electrostatics. +Passed. + Charge Charge Energy Force Force Force Force +benchmark 0.62 -0.62 -341.12600385 0.05127 0.05127 0.05127 -0.05127 +test 0.62 -0.62 -341.12600691 0.05123 0.05123 0.05123 -0.05123 + Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion +benchmark -0.05127 -0.05127 -341.24413919 0.0 0.0 1.0 1.0 +test -0.05123 -0.05123 -341.24413821 0.0 0.0 1.0 1.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Total Total d d +benchmark -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 +test -70.1822 -261.9535 B N B N 2.38 5.62 0.0 0.0 + f f p p s s +benchmark 0.0 0.0 1.58 3.84 0.8 1.78 +test 0.0 0.0 1.58 3.84 0.8 1.78 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H-Gamma.param .param) 2> test.err.141216.inp=H-Gamma.param >&2 && mv $(basename H-Gamma.param .param).castep test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/H-Gamma + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/H-Gamma. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-Gamma.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/H-Gamma. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.00752 0.0 -13.54022624 0.0 0.0 0.0 -13.54022624 +test 1.00752 0.0 -13.54022624 0.0 0.0 0.0 -13.54022624 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.4156 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-edft-24extra.param .param) 2> test.err.141216.inp=K-edft-24extra.param >&2 && mv $(basename K-edft-24extra.param .param).castep test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft-24extra.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. +Passed. + Charge Energy Force Force Force FreeEnergy Identity_Diff Ion +benchmark 0.0 -778.68289235 0.0 0.0 0.0 -778.77716009 0.0 1.0 +test 0.0 -778.68289488 0.0 0.0 0.0 -778.77716666 0.0 1.0 + PS_Energy Pseudo Species Total d f p s +benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 +test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-edft.param .param) 2> test.err.141216.inp=K-edft.param >&2 && mv $(basename K-edft.param .param).castep test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-edft.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/K-edft. +Passed. + Charge Energy Force Force Force FreeEnergy Identity_Diff Ion +benchmark 0.0 -778.6828943 0.0 0.0 0.0 -778.77716001 0.0 1.0 +test 0.0 -778.68289545 0.0 0.0 0.0 -778.77716659 0.0 1.0 + PS_Energy Pseudo Species Total d f p s +benchmark -777.3954 K K 9.0 0.0 0.0 6.34 2.66 +test -777.3954 K K 9.0 0.0 0.0 6.34 2.66 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename KCl-stress.param .param) 2> test.err.141216.inp=KCl-stress.param >&2 && mv $(basename KCl-stress.param .param).castep test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/KCl-Gamma + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/KCl-Gamma. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=KCl-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/KCl-Gamma. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 +test -0.97 -0.97 -0.97 -0.97 0.97 0.97 0.97 0.97 -4767.03452115 + Force Force Force Force Force Force Force +benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 +test 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 0.08817 + Force Force Force Force Force Force Force +benchmark 0.08817 0.08817 0.08817 0.08817 0.08817 -0.08817 -0.08817 +test 0.08817 0.08817 0.08817 0.08817 0.08817 -0.08817 -0.08817 + Force Force Force Force Force Force Force +benchmark -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 +test -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 -0.08817 + Force Force Force Identity_Diff Identity_Diff Ion Ion Ion Ion +benchmark -0.08817 -0.08817 -0.08817 0.0 0.0 1.0 2.0 3.0 4.0 +test -0.08817 -0.08817 -0.08817 0.0 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species +benchmark 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl +test 1.0 2.0 3.0 4.0 -407.2505 -779.7947 Cl K Cl Cl + Species Species Species Species Species Species Stress Stress +benchmark Cl Cl K K K K -29.5527 0.280911 +test Cl Cl K K K K -29.5527 0.280928 + Stress Stress Stress Stress Total Total Total Total Total +benchmark 0.280911 -29.5527 0.280911 -29.5527 7.97 7.97 7.97 7.97 8.03 +test 0.280928 -29.5527 0.280928 -29.5527 7.97 7.97 7.97 7.97 8.03 + Total Total Total d d d d d d d d f f f f f +benchmark 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 8.03 8.03 8.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f p p p p p p p p s s s +benchmark 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 +test 0.0 0.0 0.0 6.03 6.03 6.03 6.03 5.96 5.96 5.96 5.96 1.94 1.94 1.94 + s s s s s +benchmark 1.94 2.06 2.06 2.06 2.06 +test 1.94 2.06 2.06 2.06 2.06 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/MnO2-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/MnO2-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/MnO2-spe. +Passed. + AbsSpin Charge Charge Charge Energy Force Force Force +benchmark 3.18578 -0.54 -0.54 1.08 -1526.92396758 0.0 0.0 1.14889 +test 3.18578 -0.54 -0.54 1.08 -1526.92396763 0.0 0.0 1.14888 + Force Force Force Force Force Force FreeEnergy +benchmark 0.0 0.0 -1.14889 0.0 0.0 0.0 -1526.92397578 +test 0.0 0.0 -1.14888 0.0 0.0 0.0 -1526.92397582 + Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn +test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn + Pseudo Species Species Species Spin Spin Spin Spin +benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 +test O O O Mn 2.99999 -0.01 -0.01 3.03 + Stress Stress Stress Stress Stress Stress Total Total +benchmark -7.75704 0.0 0.0 -7.75704 0.0 -4.91574 6.54 6.54 +test -7.75704 0.0 0.0 -7.75704 0.0 -4.91575 6.54 6.54 + Total d d d f f f p p p s s s +benchmark 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 +test 5.92 0.0 0.0 5.34 0.0 0.0 0.0 4.65 4.65 0.31 1.89 1.89 0.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-allbands + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-allbands. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-allbands. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.10723013 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.10723053 0.0 0.0 -0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -102.1063 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.66 2.66 1.34 1.34 +test 0.0 0.0 0.0 2.66 2.66 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-fine-grid + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-fine-grid. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-fine-grid. +Passed. + Charge Charge Eigenvalue Eigenvalue Energy Energy +benchmark 0.0 0.0 -0.39997928 -0.15318264 -337.63411976 -337.66115786 +test 0.0 0.0 -0.39997928 -0.15318264 -337.63415804 -337.66119614 + Energy Force Force Force Force Force Force Identity_Diff Ion +benchmark -337.69863142 0.0 0.0 0.0 -0.0 0.0 -0.0 0.00031 1.0 +test -337.6986697 0.0 0.0 -0.0 -0.0 0.0 0.0 0.00031 1.0 + Ion PS_Energy Pseudo Species Species Stress Stress Stress +benchmark 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 +test 2.0 -162.9411 Si Si Si -1.47265 0.0 0.0 + Stress Stress Stress Total Total d d dEtot/dlogE f f +benchmark -1.47265 0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 +test -1.47265 -0.0 -1.47265 4.0 4.0 0.0 0.0 -0.865606 0.0 0.0 + p p s s +benchmark 2.66 2.66 1.34 1.34 +test 2.66 2.66 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2.param .param) 2> test.err.141216.inp=Si2.param >&2 && mv $(basename Si2.param .param).castep test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si2-spe. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -215.12804997 -0.0 0.0 0.0 0.0 0.0 -0.0 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -101.58 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.68 2.68 1.32 1.32 +test 0.0 0.0 0.0 2.68 2.68 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si.param .param) 2> test.err.141216.inp=Si.param >&2 && mv $(basename Si.param .param).castep test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si8-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si8-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Electronic/Si8-spe. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091369 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -855.76091368 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 -0.0 -0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 0.0 -0.0 -0.0 + Force Force FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark -0.0 -0.0 -855.76091369 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 +test 0.0 0.0 -855.76091368 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 + Ion PS_Energy Pseudo Species Species Species Species Species Species +benchmark 8.0 -101.323 Si Si Si Si Si Si Si +test 8.0 -101.323 Si Si Si Si Si Si Si + Species Species Total Total Total Total Total Total Total Total d +benchmark Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 +test Si Si 4.0 4.0 4.0 4.0 4.0 4.0 4.0 4.0 0.0 + d d d d d d d f f f f f f f f p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.64 2.64 + p p p p p p s s s s s s s s +benchmark 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 +test 2.64 2.64 2.64 2.64 2.64 2.64 1.36 1.36 1.36 1.36 1.36 1.36 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename GaAs.param .param) 2> test.err.141216.inp=GaAs.param >&2 && mv $(basename GaAs.param .param).castep test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=GaAs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/GaAs-SOC-spectral. +Passed. + Energy Force Force Force Force Force Force +benchmark -236.59532042 0.366 0.28295 0.28238 -0.366 -0.28295 -0.28238 +test -236.5953205 0.3664 0.28237 0.28214 -0.3664 -0.28237 -0.28214 + FreeEnergy Identity_Diff Identity_Diff PS_Energy PS_Energy Pseudo +benchmark -236.59532042 0.0 0.0 -167.7948 -57.541 As +test -236.5953205 0.0 0.0 -167.7948 -57.541 As + Pseudo +benchmark Ga +test Ga + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename D-MnO2-1x1.param .param) 2> test.err.141216.inp=D-MnO2-1x1.param >&2 && mv $(basename D-MnO2-1x1.param .param).castep test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/MnO2-bs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/MnO2-bs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=D-MnO2-1x1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/MnO2-bs. +Passed. + AbsSpin Charge Charge Charge Eigenvalue Eigenvalue Eigenvalue +benchmark 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 +test 3.18579 -0.54 -0.54 1.08 -23.158752 -21.033926 -9.689601 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 +test -9.685974 -9.684372 -6.356981 -6.356651 -5.219208 -5.004824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 +test -4.990363 -4.26416 -1.27711 -1.267979 2.583319 6.135292 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 +test 7.891469 14.315421 14.971426 14.971717 18.236222 19.238571 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 +test 19.239243 21.042916 22.514256 23.706705 23.706811 -21.877056 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 +test -21.387531 -10.282381 -8.904484 -8.630027 -7.872363 -6.90853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 +test -5.825485 -5.420919 -5.416378 -4.854892 -2.220952 -1.463793 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.499113 9.000403 9.472537 10.305172 12.35135 12.773584 +test 6.499113 9.000403 9.472537 10.305172 12.35135 12.773584 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 +test 16.224237 17.39157 17.947764 19.024461 21.431562 22.476188 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 +test 23.350229 -22.081302 -21.311572 -9.697089 -9.37445 -8.519502 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 +test -7.805093 -7.780366 -5.53342 -5.441377 -4.893383 -4.361424 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 +test -2.247358 -1.945982 6.105035 8.131379 11.202417 11.354984 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.810349 12.992716 15.297885 15.789108 18.76053 19.242708 +test 11.810349 12.992716 15.297885 15.789108 18.76053 19.242708 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 +test 20.732221 22.437111 25.972814 -23.101872 -21.060195 -8.799581 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 +test -8.682538 -8.671837 -5.176818 -5.070248 -5.05026 -3.090229 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 +test -3.088214 -1.565188 0.327217 0.338986 2.83373 6.701202 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 +test 8.322236 14.475424 16.076192 16.076736 18.900954 19.902185 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 +test 19.903532 22.041137 22.912718 23.842399 23.842531 -21.868474 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 +test -21.374261 -9.559855 -8.308612 -7.927748 -6.94676 -6.503922 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182565 +test -5.484046 -2.669441 -2.368722 -2.093939 -0.371096 0.182565 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.649308 9.455211 9.968019 10.896529 12.914931 13.350219 +test 6.649308 9.455211 9.968019 10.896529 12.914931 13.350219 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 +test 17.259942 17.841432 18.266201 19.160028 21.745951 22.718035 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 +test 23.932912 -22.071138 -21.295551 -8.972958 -8.682738 -7.862269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 +test -6.995071 -6.904316 -5.143352 -2.44508 -2.147635 -2.102844 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 +test -0.447201 -0.212809 6.21288 8.601106 12.011439 12.027113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 +test 12.197968 13.317055 16.100292 16.25383 19.502029 19.584474 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 21.107273 22.819104 26.180117 -1526.92396752 -0.0 -0.0 +test 21.107273 22.819104 26.180117 -1526.92396752 0.0 0.0 + Force Force Force Force Force Force Force FreeEnergy +benchmark 1.1493 0.0 0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 +test 1.1493 0.0 -0.0 -1.1493 0.0 0.0 0.0 -1526.92397571 + Identity_Diff Identity_Diff Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn +test 0.0 0.0 1.0 2.0 1.0 -644.3738 -429.5309 Mn + Pseudo Species Species Species Spin Spin Spin Spin Total +benchmark O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 +test O O O Mn 2.99999 -0.01 -0.01 3.03 6.54 + Total Total d d d f f f k k k k k k k k +benchmark 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 +test 6.54 5.92 0.0 0.0 5.34 0.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 + k k k k k k k k k k p p p s s s +benchmark 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 +test 0.5 0.0 0.0 0.0 0.4 0.0 0.0 0.2 0.2 0.5 4.65 4.65 0.31 1.89 1.89 0.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-k222.param .param) 2> test.err.141216.inp=Si2-k222.param >&2 && mv $(basename Si2-k222.param .param).castep test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-Elnes + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-Elnes. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-k222.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-Elnes. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 +test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.960819 0.288499 3.311192 3.323993 6.243523 +test -6.960819 0.288499 3.311192 3.323993 6.243523 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.229974 8.232763 10.521079 12.475961 12.480043 +test 8.229974 8.232763 10.521079 12.475961 12.480044 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.157561 16.779087 19.75657 19.757177 22.431033 +test 14.157561 16.779088 19.75657 19.757177 22.431033 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.939262 22.944685 25.265287 29.127003 29.128053 +test 22.939262 22.944685 25.265287 29.127003 29.128053 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 30.769653 30.777738 32.832075 34.400715 35.76357 +test 30.769653 30.777738 32.832075 34.400715 35.76357 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 37.26784 37.268014 38.980992 38.981956 39.975329 +test 37.26784 37.268014 38.980992 38.981956 39.975329 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 39.977879 43.577547 -5.275524 -2.053931 0.923013 +test 39.977879 43.577547 -5.275524 -2.053931 0.923013 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.066672 6.310558 8.987651 10.143306 10.582079 +test 2.066672 6.310558 8.987651 10.143306 10.582079 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.416665 15.51372 16.733999 17.169995 18.076231 +test 14.416665 15.51372 16.733999 17.169996 18.076231 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.762659 22.806577 22.899722 24.412905 24.648048 +test 21.762659 22.806577 22.899722 24.412905 24.648048 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.202025 28.133931 28.759753 30.361636 30.885031 +test 25.202025 28.133932 28.759753 30.361636 30.885031 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 33.091578 33.93882 34.755268 34.928105 36.591255 +test 33.091578 33.93882 34.755268 34.928105 36.591255 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 37.58836 39.830112 40.87757 41.585285 -6.570609 +test 37.58836 39.830112 40.87757 41.585285 -6.570609 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.678854 3.649016 3.662869 6.706366 8.696643 +test 0.678854 3.649016 3.662869 6.706366 8.696643 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.703038 10.962587 12.924963 12.929383 14.716921 +test 8.703038 10.962587 12.924964 12.929383 14.716921 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.312005 20.265501 20.267924 22.894356 23.379162 +test 17.312005 20.265501 20.267924 22.894356 23.379162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.384506 25.850184 29.561452 29.566701 31.159012 +test 23.384506 25.850184 29.561452 29.566701 31.159012 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.17326 33.264871 34.888463 36.163748 37.751266 +test 31.17326 33.264871 34.888463 36.163748 37.751266 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 37.752285 39.471627 39.472507 40.459291 40.46054 +test 37.752285 39.471627 39.472507 40.459291 40.46054 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 44.10919 -4.908148 -1.654036 1.328338 2.43415 +test 44.10919 -4.908148 -1.654036 1.328338 2.43415 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.799868 9.455026 10.592452 11.044048 14.888457 +test 6.799868 9.455026 10.592452 11.044048 14.888457 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.93931 17.150296 17.597507 18.596425 22.238026 +test 15.93931 17.150296 17.597507 18.596425 22.238026 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.269786 23.325339 24.889236 25.123244 25.70994 +test 23.269786 23.325339 24.889236 25.123244 25.70994 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.602032 29.24121 30.847374 31.390464 33.618807 +test 28.602032 29.24121 30.847374 31.390464 33.618807 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 34.351434 35.245637 35.398376 37.070623 38.094469 +test 34.351434 35.245637 35.398376 37.070623 38.094469 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force +benchmark 40.325518 41.373962 42.05599 -390.04652264 0.0 0.0 0.0 +test 40.325518 41.373962 42.055991 -390.04650881 -0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si +test 0.0 0.0 0.0 0.00126 1.0 1.0 -205.1678 Si Si + Species Spin Spin Spin Total Total d d f f k k k +benchmark Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 +test Si:c 1.0 0.55 0.45 4.1 4.9 0.0 0.0 0.0 0.0 -0.25 -0.25 -0.25 + k k k k k k k k k p p s +benchmark 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 +test 0.25 -0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.25 -0.25 2.55 3.34 1.55 + s +benchmark 1.56 +test 1.56 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-bs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-bs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-bs. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 +test 0.0 0.0 -3.923971 1.380928 3.604133 4.083845 7.62526 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 +test 9.178759 12.390898 12.686083 16.526494 16.661786 18.00495 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 +test 19.811426 20.119264 21.404225 22.349537 23.585407 25.160901 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.646429 28.946862 31.022069 32.11761 33.443754 33.708878 +test 26.646429 28.946862 31.022069 32.117611 33.443754 33.708878 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.396186 -0.525595 2.81489 3.602247 7.136975 8.235863 +test -2.396186 -0.525595 2.81489 3.602247 7.136976 8.235863 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.706547 14.777898 17.206959 17.323392 18.931949 19.34113 +test 14.706546 14.777898 17.206959 17.323392 18.931949 19.34113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.382692 21.677639 22.432855 25.184676 25.529717 26.012082 +test 21.382691 21.677639 22.432855 25.184677 25.529717 26.012082 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485972 +test 27.434772 28.957209 29.47257 30.476042 31.133723 -3.485973 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 +test 0.446456 2.941326 4.36363 9.191584 9.887836 11.370805 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.330243 15.483733 16.135336 18.41065 19.497032 20.708868 +test 12.330243 15.483733 16.135336 18.41065 19.497031 20.708868 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 +test 21.688405 23.826316 24.948535 25.896043 27.689196 28.817345 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.575426 31.403412 32.479723 32.730464 -2.759413 -0.367414 +test 29.575426 31.403412 32.479723 32.730464 -2.759414 -0.367414 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 +test 2.248757 4.414208 8.1229 11.808515 11.879406 13.347784 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.398356 14.433254 18.960304 21.524747 21.537745 22.642259 +test 14.398356 14.433254 18.960304 21.524747 21.537745 22.642258 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 +test 23.131212 25.262551 26.220739 26.693323 28.758884 28.819101 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.595095 32.168405 32.479148 -4.471801 1.668359 3.976301 +test 31.595095 32.168405 32.479149 -4.471801 1.668359 3.976301 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.551403 9.073841 10.042464 10.19598 12.661305 12.893858 +test 5.551403 9.07384 10.042464 10.19598 12.661305 12.893858 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 +test 16.137119 16.589402 18.820528 20.591534 21.852561 23.183838 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.730409 25.490428 28.210702 28.966784 30.064159 33.296608 +test 24.730408 25.490428 28.210702 28.966784 30.064159 33.296608 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 +test 33.800589 34.469545 -2.206666 -0.63645 2.169274 3.302026 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 +test 8.67649 10.594765 11.655306 13.843761 14.843199 17.598768 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.753844 20.69639 22.026914 22.646463 24.123952 24.913038 +test 18.753843 20.69639 22.026914 22.646462 24.123952 24.913038 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.536214 26.281216 27.739734 28.636634 29.772584 30.87042 +test 25.536214 26.281215 27.739734 28.636634 29.772584 30.87042 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.804845 -4.990295 3.097415 4.988719 5.076022 8.464661 +test 31.804845 -4.990296 3.097415 4.988719 5.076022 8.464661 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 +test 10.107175 10.861693 11.103026 13.961016 14.707678 16.285857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 +test 17.932048 19.628786 20.947066 24.2889 24.742532 25.803296 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.389543 28.611922 30.063117 33.705612 34.305906 35.835875 +test 28.389543 28.611922 30.063116 33.705612 34.305906 35.835875 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 +test -3.267326 -0.503685 4.017011 4.746182 8.515063 9.856992 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 +test 10.472288 13.745035 15.320945 17.041074 17.952013 18.184756 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 +test 19.029661 21.60074 25.045157 26.415012 27.01409 28.021251 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 +test 29.037121 29.294962 31.54609 32.878818 33.126247 -5.537642 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 +test 4.728072 6.042295 6.042295 8.868671 9.347519 9.347519 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 +test 11.138151 13.720509 13.720509 14.948162 17.008965 18.855155 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.855155 22.908134 27.999889 27.999889 28.260381 31.293366 +test 18.855155 22.908134 27.999889 27.999889 28.26038 31.293366 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 31.293366 33.224951 33.224951 34.393973 -4.014893 0.312749 +test 31.293366 33.224951 33.224951 34.393973 -4.014894 0.312749 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 +test 5.23287 5.23287 7.996158 9.807424 9.807424 14.101723 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 +test 15.071743 15.071743 16.050843 20.372368 20.372368 20.418289 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 +test 23.365851 25.20407 25.20407 29.389124 30.878355 31.317088 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 0.0 0.0 +test 31.317088 33.867205 33.867205 -216.31468783 0.0 0.0 -0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -216.31469747 0.0 1.0 2.0 -102.1518 Si +test 0.0 0.0 -216.31469748 0.0 1.0 2.0 -102.1518 Si + Species Species Total Total d d f f k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 -0.375 -0.375 -0.125 + k k k k k k k k k k +benchmark -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 +test -0.375 0.125 -0.375 -0.375 0.125 -0.125 -0.375 0.375 -0.375 -0.125 + k k k k k k k k k k +benchmark -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 +test -0.125 -0.375 0.125 -0.375 0.375 0.125 -0.125 0.125 0.125 0.125 + k k k k k k k p p s s +benchmark -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 +test -0.375 0.125 0.125 0.125 0.375 0.375 0.375 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-optics + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-optics. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-optics. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-optics.param .param) 2> test.err.141216.inp=Si2-optics.param >&2 && mv $(basename Si2-optics.param .param).castep test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-optics.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -216.31468783 0.0 0.0 -0.0 -0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-core.param .param) 2> test.err.141216.inp=Si2-core.param >&2 && mv $(basename Si2-core.param .param).castep test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-core.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 +test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 + Energy Force Force Force Force Force Force Identity_Diff Ion +benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 +test -390.04650881 0.0 0.0 -0.0 -0.0 0.0 0.0 0.00126 1.0 + Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d +benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 +test 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 +test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-bs.param .param) 2> test.err.141216.inp=Si2-bs.param >&2 && mv $(basename Si2-bs.param .param).castep test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468784 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -216.31468783 0.0 0.0 0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469748 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-all.param .param) 2> test.err.141216.inp=Si2-all.param >&2 && mv $(basename Si2-all.param .param).castep test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-all.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 +test 1.00282 -0.1 0.1 -0.39997928 -0.15318264 -0.83244116 -0.5314139 + Energy Force Force Force Force Force Force Identity_Diff Ion +benchmark -390.04652263 0.0 0.0 -0.0 0.0 0.0 0.0 0.00126 1.0 +test -390.04650881 0.0 0.0 -0.0 -0.0 0.0 0.0 0.00126 1.0 + Ion PS_Energy Pseudo Species Species Spin Spin Spin Total Total d +benchmark 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 +test 1.0 -205.1678 Si Si Si:c 1.0 0.54 0.46 4.1 4.9 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.55 3.34 1.55 1.56 +test 0.0 0.0 0.0 2.55 3.34 1.55 1.56 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-dos.param .param) 2> test.err.141216.inp=Si2-dos.param >&2 && mv $(basename Si2-dos.param .param).castep test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-dos.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/Si2-spectral. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.31468782 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -216.31468783 -0.0 0.0 0.0 0.0 0.0 -0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -216.31469746 0.0 1.0 2.0 -102.1518 Si Si Si +test -216.31469747 0.0 1.0 2.0 -102.1518 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-spin-geom.param .param) 2> test.err.141216.inp=N2-LDA-spin-geom.param >&2 && mv $(basename N2-LDA-spin-geom.param .param).castep test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.0 0.0 0.0 0.0 0.0 -521.2553606 0.0 +test 0.0 0.0 0.0 0.0 0.0 -521.2553606 0.0 + Energy Energy Energy Energy Force +benchmark -520.595309 0.0 -520.43455946 0.0 7.83579 +test -520.59531978 0.0 -520.43453996 0.0 7.8357 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -7.83579 0.0 0.0 1.11312 0.0 +test -0.0 -0.0 -7.8357 0.0 0.0 1.11329 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -1.11312 0.0 0.0 0.04844 0.0 0.0 +test -0.0 -1.11329 0.0 0.0 0.04837 -0.0 -0.0 + Force Force Force Force Force Force Force +benchmark -0.04844 0.0 0.0 0.04844 0.0 0.0 -0.04844 +test -0.04837 0.0 0.0 0.04837 -0.0 -0.0 -0.04837 + Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 1.0 2.0 -253.2142 N N +test 0.0 0.0 0.0 1.0 2.0 -253.2142 N N + Species Spin Spin Spin Spin Spin TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark N 0.0 0.0 -0.0 0.0 0.0 4.48924976119 3.33991859164 +test N -0.0 -0.0 0.0 0.0 0.0 4.48925000027 3.33993108266 + TDDFT_Eigenvalues Total Total d d f f p p s s +benchmark 3.16882985835 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 +test 3.16881138337 5.0 5.0 0.0 0.0 0.0 0.0 3.09 3.09 1.91 1.91 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-geom.param .param) 2> test.err.141216.inp=N2-LDA-geom.param >&2 && mv $(basename N2-LDA-geom.param .param).castep test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-geom. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 0.0 -527.59007561 0.0 -527.11283976 0.0 +test 0.0 0.0 -527.59007561 0.0 -527.11283432 0.0 + Energy Energy Force Force Force Force +benchmark -527.10205734 0.0 3.58529 0.0 0.0 -3.58529 +test -527.10207957 0.0 3.58533 -0.0 -0.0 -3.58533 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.07041 0.0 0.0 -0.07041 0.0 +test 0.0 0.0 0.07023 -0.0 -0.0 -0.07023 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.00426 0.0 0.0 -0.00426 0.0 0.0 +test 0.0 0.00417 -0.0 -0.0 -0.00417 0.0 0.0 + Force Force Force Force Force Force Identity_Diff +benchmark 0.00426 0.0 0.0 -0.00426 0.0 0.0 0.0 +test 0.00417 -0.0 -0.0 -0.00417 0.0 0.0 0.0 + Ion Ion PS_Energy Pseudo Species Species TDDFT_Eigenvalues +benchmark 1.0 2.0 -256.4404 N N N 5.75350631766 +test 1.0 2.0 -256.4404 N N N 5.75350457905 + TDDFT_Eigenvalues TDDFT_Eigenvalues Total Total d d f f p +benchmark 5.18615798803 5.17533140714 5.0 5.0 0.0 0.0 0.0 0.0 3.12 +test 5.18614935501 5.17535714115 5.0 5.0 0.0 0.0 0.0 0.0 3.12 + p s s +benchmark 3.12 1.88 1.88 +test 3.12 1.88 1.88 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE.param .param) 2> test.err.141216.inp=N2-PBE.param >&2 && mv $(basename N2-PBE.param .param).castep test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark 0.0 0.0 -530.23961933 0.0 3.59275 0.0 0.0 +test 0.0 0.0 -530.23961933 0.0 3.5927 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.59275 0.0 0.0 0.0 1.0 2.0 -258.0326 N +test -3.5927 0.0 0.0 0.0 1.0 2.0 -258.0326 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.69988975317 5.0 5.0 0.0 0.0 0.0 0.0 3.14 +test N N 5.69989167718 5.0 5.0 0.0 0.0 0.0 0.0 3.14 + p s s +benchmark 3.14 1.86 1.86 +test 3.14 1.86 1.86 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-cg.param .param) 2> test.err.141216.inp=N2-LDA-cg.param >&2 && mv $(basename N2-LDA-cg.param .param).castep test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-cg.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark -0.0 0.0 -527.59007561 0.0 3.58543 0.0 0.0 +test 0.0 0.0 -527.59007561 0.0 3.58546 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.58543 0.0 0.0 0.0 1.0 2.0 -256.4404 N +test -3.58546 0.0 0.0 0.0 1.0 2.0 -256.4404 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.75350315969 5.0 5.0 0.0 0.0 0.0 0.0 3.14 +test N N 5.75350328611 5.0 5.0 0.0 0.0 0.0 0.0 3.14 + p s s +benchmark 3.14 1.86 1.86 +test 3.14 1.86 1.86 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE-spin.param .param) 2> test.err.141216.inp=N2-PBE-spin.param >&2 && mv $(basename N2-PBE-spin.param .param).castep test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + AbsSpin Charge Charge Energy Energy Force Force +benchmark 1e-06 -0.0 0.0 -530.23961933 0.0 3.60363 0.0 +test 1e-06 0.0 0.0 -530.23961933 0.0 3.60239 -0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -3.60363 0.0 0.0 0.0 1.0 2.0 -258.0326 +test -0.0 -3.60239 0.0 0.0 0.0 1.0 2.0 -258.0326 + Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total +benchmark N N N -0.0 0.0 0.0 3.76149632415 5.0 5.0 +test N N N 0.0 -0.0 -0.0 3.7615031566 5.0 5.0 + d d f f p p s s +benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 +test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-dav.param .param) 2> test.err.141216.inp=N2-LDA-dav.param >&2 && mv $(basename N2-LDA-dav.param .param).castep test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-dav.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark -0.0 0.0 -527.59007561 0.0 3.58529 0.0 0.0 +test 0.0 0.0 -527.59007561 0.0 3.58533 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.58529 0.0 0.0 0.0 1.0 2.0 -256.4404 N +test -3.58533 0.0 0.0 0.0 1.0 2.0 -256.4404 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.75350631766 5.0 5.0 0.0 0.0 0.0 0.0 3.14 +test N N 5.75350457905 5.0 5.0 0.0 0.0 0.0 0.0 3.14 + p s s +benchmark 3.14 1.86 1.86 +test 3.14 1.86 1.86 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE0.param .param) 2> test.err.141216.inp=N2-PBE0.param >&2 && mv $(basename N2-PBE0.param .param).castep test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark 0.0 0.0 -518.1378579 0.0 0.45076 0.0 0.0 +test 0.0 0.0 -518.1378579 0.0 0.45075 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 N +test -0.45075 0.0 0.0 0.0 1.0 2.0 -249.1731 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 6.12079145761 5.0 5.0 0.0 0.0 0.0 0.0 3.11 +test N N 6.12079918802 5.0 5.0 0.0 0.0 0.0 0.0 3.11 + p s s +benchmark 3.11 1.89 1.89 +test 3.11 1.89 1.89 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA-spin.param .param) 2> test.err.141216.inp=N2-LDA-spin.param >&2 && mv $(basename N2-LDA-spin.param .param).castep test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + AbsSpin Charge Charge Energy Energy Force Force +benchmark 0.0 -0.0 0.0 -527.59007697 0.0 3.67083 0.0 +test 0.0 0.0 0.0 -527.59007697 0.0 3.67076 -0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -3.67083 0.0 0.0 0.0 1.0 2.0 -256.4404 +test -0.0 -3.67076 0.0 0.0 0.0 1.0 2.0 -256.4404 + Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total +benchmark N N N -0.0 -0.0 -0.0 4.24878749177 5.0 5.0 +test N N N -0.0 0.0 0.0 4.24878524732 5.0 5.0 + d d f f p p s s +benchmark 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 +test 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE0-spin.param .param) 2> test.err.141216.inp=N2-PBE0-spin.param >&2 && mv $(basename N2-PBE0-spin.param .param).castep test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + AbsSpin Charge Charge Energy Energy Force Force +benchmark 5e-06 -0.0 -0.0 -518.1378579 0.0 0.45076 0.0 +test 6e-06 0.0 0.0 -518.1378579 0.0 0.45076 -0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 +test -0.0 -0.45076 0.0 0.0 0.0 1.0 2.0 -249.1731 + Pseudo Species Species Spin Spin Spin TDDFT_Eigenvalues Total Total +benchmark N N N -0.0 0.0 0.0 4.19570409562 5.0 5.0 +test N N N 0.0 0.0 0.0 4.19717351159 5.0 5.0 + d d f f p p s s +benchmark 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 +test 0.0 0.0 0.0 0.0 3.11 3.11 1.89 1.89 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-PBE-gammaoff.param .param) 2> test.err.141216.inp=N2-PBE-gammaoff.param >&2 && mv $(basename N2-PBE-gammaoff.param .param).castep test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-PBE-gammaoff.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spe. +Passed. + Charge Charge Energy Energy Force Force Force +benchmark 0.0 0.0 -530.23961934 0.0 3.59258 0.0 0.0 +test 0.0 0.0 -530.23961934 0.0 3.59258 -0.0 -0.0 + Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -3.59258 0.0 0.0 0.0 1.0 2.0 -258.0326 N +test -3.59258 0.0 0.0 0.0 1.0 2.0 -258.0326 N + Species Species TDDFT_Eigenvalues Total Total d d f f p +benchmark N N 5.6998905556 5.0 5.0 0.0 0.0 0.0 0.0 3.13 +test N N 5.69989317688 5.0 5.0 0.0 0.0 0.0 0.0 3.13 + p s s +benchmark 3.13 1.87 1.87 +test 3.13 1.87 1.87 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N2-LDA.param .param) 2> test.err.141216.inp=N2-LDA.param >&2 && mv $(basename N2-LDA.param .param).castep test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spectral + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spectral. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N2-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Excitations/TDDFT-spectral. +Passed. + Charge Charge Energy Force Force Force Force +benchmark -0.0 0.0 -527.59007561 -8.27769 0.0 0.0 8.27769 +test 0.0 0.0 -527.59007561 -8.2777 0.0 0.0 8.2777 + Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 1.0 2.0 -256.4404 N N +test -0.0 -0.0 0.0 1.0 2.0 -256.4404 N N + Species TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark N 5.75350276603 6.40209472026 6.40294924043 +test N 5.75350290016 6.40209497982 6.40294920762 + TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark 6.80728740962 6.80728813651 8.41652644931 +test 6.80728726672 6.80728807862 8.41652666687 + TDDFT_Eigenvalues TDDFT_Eigenvalues TDDFT_Eigenvalues +benchmark 8.41652764141 8.91971727587 11.5317815972 +test 8.41652764942 8.91971674311 11.5317819601 + TDDFT_Eigenvalues Total Total d d f f p p s s +benchmark 11.7423153577 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 +test 11.7423138995 5.0 5.0 0.0 0.0 0.0 0.0 3.14 3.14 1.86 1.86 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BC2N-geom.param .param) 2> test.err.141216.inp=BC2N-geom.param >&2 && mv $(basename BC2N-geom.param .param).castep test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/BC2N-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/BC2N-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/BC2N-geom. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 +test 0.46 0.46 -0.3 -0.3 0.2 0.2 -0.36 -0.36 -1317.7038525 + Energy Energy Energy Energy Force +benchmark -1317.70586732 -1317.70711555 -1317.70717524 -1317.70721572 -0.0 +test -1317.70586732 -1317.70711555 -1317.70717524 -1317.70721572 0.0 + Force Force Force Force Force Force Force +benchmark 0.09078 0.0 0.0 -0.09078 0.0 0.06366 0.0 +test 0.09078 0.0 0.0 -0.09078 0.0 0.06366 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.06366 0.0 0.0 0.0 -0.35418 0.0 +test 0.0 -0.06366 0.0 0.0 0.0 -0.35418 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.35418 0.0 0.13374 0.0 0.0 -0.13374 +test -0.0 0.35418 0.0 0.13374 0.0 0.0 -0.13374 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.03344 0.0 0.0 -0.03344 +test 0.0 0.0 -0.0 0.03344 0.0 0.0 -0.03344 + Force Force Force Force Force Force Force +benchmark 0.0 0.04141 0.0 0.0 -0.04141 0.0 0.0 +test 0.0 0.04141 0.0 0.0 -0.04141 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.21221 0.0 0.0 0.21221 0.0 0.09985 +test 0.0 -0.21221 0.0 0.0 0.21221 0.0 0.09985 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.09985 0.0 0.0 0.0 -0.05129 +test 0.0 0.0 -0.09985 0.0 0.0 0.0 -0.05129 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.05129 0.0 0.01011 0.0 0.0 +test 0.0 0.0 0.05129 0.0 0.01011 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.01011 0.0 0.0 0.0 0.0015 0.0 0.0 +test -0.01011 0.0 0.0 0.0 0.0015 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.0015 0.0 0.04176 0.0 0.0 -0.04176 0.0 +test -0.0015 0.0 0.04176 0.0 0.0 -0.04176 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.0305 0.0 0.0 0.0305 0.0 +test 0.0 0.0 -0.0305 0.0 0.0 0.0305 0.0 + Force Force Force Force Force Force Force +benchmark 0.00578 0.0 0.0 -0.00578 0.0 0.0 0.0 +test 0.00578 0.0 0.0 -0.00578 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.00056 0.0 -0.0 0.00056 0.0 0.02564 0.0 +test -0.00056 0.0 0.0 0.00056 0.0 0.02564 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.02564 0.0 0.0 0.0 -0.00219 0.0 +test 0.0 -0.02564 0.0 0.0 0.0 -0.00219 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.00219 0.0 -0.00243 0.0 0.0 0.00243 +test 0.0 0.00219 0.0 -0.00243 0.0 0.0 0.00243 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.00067 0.0 0.0 0.00067 +test 0.0 0.0 0.0 -0.00067 0.0 0.0 0.00067 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00258 0.0 0.0 0.00258 0.0 0.0 +test 0.0 -0.00258 0.0 0.0 0.00258 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.00219 0.0 0.0 0.00219 0.0 -0.00243 +test 0.0 -0.00219 0.0 0.0 0.00219 0.0 -0.00243 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00243 0.0 0.0 0.0 -0.00067 +test 0.0 0.0 0.00243 0.0 0.0 0.0 -0.00067 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00067 0.0 -0.00258 0.0 0.0 +test 0.0 0.0 0.00067 0.0 -0.00258 0.0 0.0 + Force Force Force FreeEnergy FreeEnergy +benchmark 0.00258 0.0 0.0 -1317.7038525 -1317.70586732 +test 0.00258 0.0 0.0 -1317.7038525 -1317.70586732 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff +benchmark -1317.70711555 -1317.70717524 -1317.70721572 0.0 +test -1317.70711555 -1317.70717524 -1317.70721572 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 +test 0.0 0.0 1.0 2.0 1.0 2.0 3.0 4.0 1.0 2.0 -70.1517 + PS_Energy PS_Energy Pseudo Pseudo Pseudo Species Species Species +benchmark -145.2891 -260.5166 B C N B B C +test -145.2891 -260.5166 B C N B B C + Species Species Species Species Species Total Total Total Total Total +benchmark C C C N N 2.54 2.54 4.3 4.3 3.8 +test C C C N N 2.54 2.54 4.3 4.3 3.8 + Total Total Total d d d d d d d d f f f f f +benchmark 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 3.8 5.36 5.36 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f p p p p p p p p s s s +benchmark 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 +test 0.0 0.0 0.0 1.94 1.94 3.22 3.22 2.74 2.74 3.91 3.91 0.6 0.6 1.08 + s s s s s +benchmark 1.08 1.07 1.07 1.45 1.45 +test 1.08 1.07 1.07 1.45 1.45 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-cellopt.param .param) 2> test.err.141216.inp=Si2-cellopt.param >&2 && mv $(basename Si2-cellopt.param .param).castep test.out.141216.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.419122 -216.44582616 -216.46770554 -216.66058654 +test 0.0 -0.0 -216.41912202 -216.44582616 -216.46770554 -216.66058646 + Energy Energy Energy Energy Energy +benchmark -216.80051496 -216.89427124 -216.95037418 -216.980708 -216.99457246 +test -216.80051488 -216.89427118 -216.95037414 -216.980708 -216.99457247 + Energy Energy Energy Energy Energy +benchmark -217.00112771 -217.00555353 -217.00712556 -217.00986984 -217.01037475 +test -217.00112771 -217.00555342 -217.00712551 -217.0098698 -217.01037473 + Energy Energy Energy Energy Energy +benchmark -217.0102381 -217.01063846 -217.01086627 -217.01099814 -217.01107316 +test -217.01023809 -217.01063845 -217.01086627 -217.01099814 -217.01107316 + Energy Energy Force Force Force Force +benchmark -217.01111509 -217.01113735 -0.0 0.0 -1.08498 0.0 +test -217.01111509 -217.01113735 1e-05 0.0 -1.08498 -1e-05 + Force Force Force Force Force Force Force +benchmark -0.0 1.08498 -0.0 1e-05 -0.89409 0.0 -1e-05 +test -0.0 1.08498 1e-05 1e-05 -0.8941 -1e-05 -1e-05 + Force Force Force Force Force Force Force +benchmark 0.89409 -0.0 1e-05 -0.71898 0.0 -1e-05 0.71898 +test 0.8941 1e-05 1e-05 -0.71898 -1e-05 -1e-05 0.71898 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 -0.56163 0.0 -0.0 0.56163 -0.0 +test 1e-05 0.0 -0.56164 -1e-05 -0.0 0.56164 1e-05 + Force Force Force Force Force Force Force +benchmark 1e-05 -0.42092 0.0 -1e-05 0.42092 -0.0 0.0 +test 1e-05 -0.42092 -1e-05 -1e-05 0.42092 1e-05 0.0 + Force Force Force Force Force Force Force +benchmark -0.30201 0.0 -0.0 0.30201 -0.0 0.0 -0.20769 +test -0.30201 -1e-05 -0.0 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-216.80052801 -216.89427223 -216.95037483 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.98070869 -216.9945731 -217.00112837 -217.00555426 -217.0071263 +test -216.98070869 -216.9945731 -217.00112837 -217.00555415 -217.00712624 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00987058 -217.01037549 -217.01023883 -217.01063919 -217.010867 +test -217.00987054 -217.01037547 -217.01023882 -217.01063918 -217.01086699 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff +benchmark -217.01099886 -217.01107388 -217.01111581 -217.01113807 0.0 +test -217.01099886 -217.01107388 -217.01111581 -217.01113807 0.0 + Ion Ion PS_Energy Pseudo Species Species Stress Stress Stress +benchmark 1.0 2.0 -102.9121 Si Si Si 15.6291 4e-06 2e-06 +test 1.0 2.0 -102.9121 Si Si Si 15.6291 3e-06 -1.6e-05 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6291 -8e-06 -0.685521 15.6291 4e-06 2e-06 15.6291 +test 15.6291 -7e-06 -0.685524 15.6291 3e-06 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/data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-Constr.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639676 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -864.55639677 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 -0.0 + Force Force Force Force Force Force Force Force Force Force Force 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1.35 1.35 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-nonlinear.param .param) 2> test.err.141216.inp=Si8-nonlinear.param >&2 && mv $(basename Si8-nonlinear.param .param).castep test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-nonlinear.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Constraints. +Passed. + Energy Energy Energy Energy Energy +benchmark -864.1663104 -864.26229141 -864.45053809 -864.49660395 -864.49852152 +test -864.1663104 -864.26229137 -864.45053783 -864.49660351 -864.49852108 + Energy Energy Energy Energy Energy +benchmark -864.49866473 -864.49862175 -864.49857152 -864.49854273 -864.49847161 +test -864.49866444 -864.49862164 -864.49857146 -864.49854267 -864.49847157 + Energy Energy Energy Energy Force +benchmark -864.49836102 -864.49830192 -864.49828194 -864.49827298 0.72523 +test -864.498361 -864.49830191 -864.49828194 -864.49827298 0.72529 + Force Force Force Force Force Force Force +benchmark 0.63869 0.67594 0.00819 0.26937 0.30027 0.62408 -0.41489 +test 0.63867 0.67603 0.00819 0.26933 0.30029 0.62407 -0.41483 + Force Force Force Force Force Force Force +benchmark 0.58813 0.49332 0.42586 -0.22275 0.17087 -0.23248 0.14254 +test 0.58809 0.49329 0.42587 -0.22285 0.17082 -0.23241 0.14248 + Force Force Force Force Force Force Force +benchmark -1.88522 -0.92171 -1.36132 -0.30696 0.11736 0.14166 0.17049 +test -1.88525 -0.92176 -1.36128 -0.30695 0.11728 0.14172 0.17054 + Force Force Force Force Force Force 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-0.00412 0.00581 -0.01605 0.01549 0.00721 -0.00125 +test -0.00315 -0.00412 0.00581 -0.01605 0.01549 0.0072 -0.00125 + Force Force Force Force Force Force Force +benchmark 0.01839 -0.00221 0.00604 -0.00045 0.00199 0.00654 0.00779 +test 0.01839 -0.00221 0.00603 -0.00044 0.00199 0.00654 0.00779 + Force Force Force Force Force Force Force +benchmark 0.00223 0.00645 0.00017 0.00214 -0.00012 -0.02319 0.00407 +test 0.00223 0.00645 0.00017 0.00214 -0.00012 -0.02318 0.00407 + Force Force Force Force Force Force Force +benchmark 0.00858 0.00299 -0.01364 0.0015 0.00041 0.00725 -0.01415 +test 0.00858 0.00299 -0.01364 0.0015 0.00041 0.00725 -0.01414 + Force Force Force Force Force Force Force +benchmark 0.0138 0.00325 0.00031 0.00329 -0.00872 -0.00419 -0.0052 +test 0.0138 0.00325 0.00032 0.00329 -0.00871 -0.00419 -0.00519 + Force Force Force Force Force Force Force +benchmark 0.00272 0.00665 0.00773 0.00293 0.00142 0.00641 0.00694 +test 0.00272 0.00665 0.00772 0.00292 0.00142 0.00641 0.00694 + 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0.00205 -0.00116 0.00312 -0.00502 -0.00435 +test 0.00222 0.00299 0.00205 -0.00116 0.00312 -0.00502 -0.00435 + Force Force Force Force Force Force Force +benchmark 0.00067 -0.00255 0.00415 0.00111 -0.00483 -0.00016 -0.00165 +test 0.00067 -0.00255 0.00415 0.00111 -0.00483 -0.00016 -0.00165 + Force Force Force Force Force Force Force +benchmark -0.00246 -0.00022 -0.00559 -5e-05 -0.00055 0.00019 0.0073 +test -0.00246 -0.00022 -0.00559 -5e-05 -0.00055 0.00019 0.0073 + Force Force Force Force Force Force Force +benchmark -0.00148 -0.00275 0.00094 0.00238 0.00183 0.0011 -0.00141 +test -0.00148 -0.00275 0.00094 0.00238 0.00183 0.0011 -0.00141 + Force Force Force Force Force Force Force +benchmark 0.00295 -0.00443 -0.00341 0.00045 0.00038 0.00519 0.00313 +test 0.00295 -0.00443 -0.00341 0.00045 0.00038 0.00519 0.00313 + Force Force Force Force Force Force Force +benchmark -0.00311 -0.00033 -0.00172 -0.00213 -0.00038 -0.00408 -5e-05 +test -0.00311 -0.00034 -0.00172 -0.00213 -0.00038 -0.00408 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-27.5068893 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -30.36109425 -28.46608381 -30.51502606 -30.3991055 -30.6678457 +test -30.3613073 -28.46630626 -30.51525515 -30.39937657 -30.66807742 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion +benchmark -30.68941607 -30.70141055 -30.7017345 -30.70174713 0.0 1.0 +test -30.68964531 -30.7016338 -30.70195746 -30.70197006 0.0 1.0 + Ion PS_Energy Pseudo Species Species Total Total d d f f p +benchmark 2.0 -12.0487 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 +test 2.0 -12.0488 H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 + p s s +benchmark 0.0 1.0 1.0 +test 0.0 1.0 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename HeNe_G06_PBE-geom.param .param) 2> test.err.141216.inp=HeNe_G06_PBE-geom.param >&2 && mv $(basename HeNe_G06_PBE-geom.param .param).castep test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/HeNe_SEDC + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/HeNe_SEDC. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=HeNe_G06_PBE-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/HeNe_SEDC. +Passed. + Charge Charge Energy Energy Energy +benchmark -0.0 -0.0 -1034.28977342 -1034.29156503 -1034.28611238 +test 0.0 0.0 -1034.28977342 -1034.29156503 -1034.28611238 + Energy Energy Energy Force Force +benchmark -1034.29141409 -1034.29207275 -1034.29187795 0.0 0.0 +test -1034.29141409 -1034.29207275 -1034.29187795 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.01712 0.0 0.0 -0.01712 0.0 0.0 0.05409 +test 0.01712 0.0 0.0 -0.01712 -0.0 0.0 0.05409 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.05409 0.0 0.0 -0.03335 0.0 +test 0.0 0.0 -0.05409 0.0 -0.0 -0.03335 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.03335 0.0 0.0 -0.00702 0.0 0.0 +test -0.0 0.03335 0.0 0.0 -0.00702 0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.00702 0.0 0.0 0.00391 0.0 0.0 -0.00391 +test 0.00702 -0.0 -0.0 0.00391 0.0 0.0 -0.00391 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00461 0.0 0.0 -0.00461 0.0 +test -0.0 0.0 0.00461 0.0 0.0 -0.00461 -0.0 + Force Force Force Force Force FreeEnergy +benchmark 0.0 0.00461 0.0 0.0 -0.00461 -1034.28977342 +test 0.0 0.00461 0.0 0.0 -0.00461 -1034.28977342 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -1034.29156503 -1034.28611238 -1034.29141409 -1034.29207275 +test -1034.29156503 -1034.28611238 -1034.29141409 -1034.29207275 + FreeEnergy Hirshfeld Hirshfeld Identity_Diff Identity_Diff Ion Ion +benchmark -1034.29187795 -0.0 0.0 0.0 0.0 1.0 1.0 +test -1034.29187795 -0.0 0.0 0.0 0.0 1.0 1.0 + Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species Species Species +benchmark 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He +test 1.0 1.0 -77.1162 -956.8168 He Ne He Ne He + Species Total Total d d f f p p s s +benchmark Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 +test Ne 2.0 8.0 0.0 0.0 0.0 0.0 0.0 6.0 2.0 2.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename MgCl2-geom.param .param) 2> test.err.141216.inp=MgCl2-geom.param >&2 && mv $(basename MgCl2-geom.param .param).castep test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MgCl2-geom + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MgCl2-geom. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-geom.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MgCl2-geom. +Passed. + Charge Charge Charge Energy Energy Energy +benchmark 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 +test 1.02 -0.51 -0.51 -976.17901249 -976.21083725 -976.25156418 + Energy Energy Energy Energy Energy +benchmark -976.25237268 -976.32531135 -976.35165954 -976.32833999 -976.32908338 +test -976.25237268 -976.32531135 -976.35165954 -976.32833999 -976.32908338 + Energy Energy Energy Force Force Force +benchmark -976.32930722 -976.32978167 -976.32944533 0.0 0.0 -0.0 +test -976.32930722 -976.32978167 -976.32944533 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.75571 -0.0 -0.0 0.75571 0.0 +test 0.0 0.0 -0.75571 0.0 -0.0 0.75571 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 0.0 0.0 0.83004 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.83004 0.0 -0.0 + Force Force Force Force Force Force Force +benchmark -0.83004 0.0 0.0 -0.0 0.0 0.0 -0.15417 +test -0.83004 0.0 0.0 0.0 0.0 0.0 -0.15417 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.15417 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.15417 0.0 0.0 0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.04238 0.0 -0.0 -0.04238 0.0 0.0 +test 0.0 0.04238 0.0 0.0 -0.04238 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 +test 0.0 0.0 0.0 0.03013 0.0 0.0 -0.03013 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.01812 -0.0 +test 0.0 0.0 0.0 0.0 -0.0 0.01812 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.01812 0.0 0.0 0.0 -0.0 0.0 +test 0.0 -0.01812 0.0 0.0 0.0 -0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00655 -0.0 0.0 -0.00655 0.0 0.0 -0.0 +test 0.00655 -0.0 0.0 -0.00655 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.00041 0.0 0.0 -0.00041 0.0 +test 0.0 -0.0 0.00041 -0.0 0.0 -0.00041 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 -0.00097 -0.0 0.0 +test 0.0 0.0 -0.0 -0.0 -0.00097 -0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.00097 0.0 0.0 0.0 0.0 0.0 -0.00097 +test 0.00097 0.0 0.0 0.0 -0.0 -0.0 -0.00097 + Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark -0.0 0.0 0.00097 0.0 0.0 1.0 1.0 2.0 +test -0.0 -0.0 0.00097 0.0 0.0 1.0 1.0 2.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Species Stress +benchmark -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274762 +test -423.5624 -118.3393 Cl Mg Mg Cl Cl 0.274762 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 +test 0.0 0.0 0.274762 0.0 2.49578 0.274762 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 +test 0.0 0.274762 0.0 2.49578 0.274762 0.0 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 0.274762 +test 0.274762 0.0 2.49578 0.274762 0.0 0.0 0.274762 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 +test 0.0 2.49578 0.274762 0.0 0.0 0.274762 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 2.49578 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 +test 2.49578 0.274762 0.0 0.0 0.274762 0.0 2.49578 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.274762 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 +test 0.274762 0.0 0.0 0.274762 0.0 2.49578 0.274762 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -0.0 0.274762 -0.0 2.49578 0.274762 0.0 +test 0.0 0.0 0.274762 0.0 2.49578 0.274762 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 0.274762 -0.0 2.49578 0.274762 0.0 -0.0 +test 0.0 0.274762 0.0 2.49578 0.274762 0.0 0.0 + Stress Stress Stress Total Total Total d d d dEtot/dlogE +benchmark 0.274762 -0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 +test 0.274762 0.0 2.49578 0.98 7.51 7.51 0.0 0.0 0.0 -1.413933 + f f f p p p s s s +benchmark 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 +test 0.0 0.0 0.0 0.55 5.56 5.56 0.43 1.95 1.95 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename MoS2_mono_1x1-small.param .param) 2> test.err.141216.inp=MoS2_mono_1x1-small.param >&2 && mv $(basename MoS2_mono_1x1-small.param .param).castep test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MoS2 + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MoS2. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MoS2_mono_1x1-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/MoS2. +Passed. + Charge Charge Charge Energy Energy Energy +benchmark -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93445592 +test -0.0 -0.0 0.0 -2495.02697934 -2495.02779986 -2494.93444931 + Energy Energy Force Force Force Force +benchmark -2494.8481384 -2494.88699845 0.0 -0.0 0.29446 0.0 +test -2494.84813583 -2494.88699827 0.0 -0.0 0.29446 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 -0.52493 0.0 0.0 0.23047 0.0 -0.0 +test -0.0 -0.52493 0.0 0.0 0.23047 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.29259 0.0 0.0 -0.52268 -0.0 -0.0 0.23009 +test 0.29259 0.0 0.0 -0.52268 0.0 -0.0 0.23009 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 -0.16773 0.0 0.0 0.03913 -0.0 +test 0.0 0.0 -0.16768 0.0 -0.0 0.03907 -0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.1286 -0.0 0.0 -0.34336 -0.0 0.0 +test 0.0 0.12861 0.0 0.0 -0.34343 -0.0 -0.0 + Force Force Force Force Force Force Force +benchmark 0.32701 0.0 0.0 0.01635 0.0 0.0 -0.18464 +test 0.32708 0.0 0.0 0.01634 0.0 -0.0 -0.18462 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 0.18215 -0.0 0.0 0.00249 0.0 +test 0.0 0.0 0.18213 -0.0 -0.0 0.00249 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 -0.18464 -0.0 0.0 0.18215 -0.0 0.0 +test 0.0 -0.18462 -0.0 -0.0 0.18213 -0.0 -0.0 + Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00249 -2495.02697934 -2495.02779986 -2494.93445592 -2494.8481384 +test 0.00249 -2495.02697934 -2495.02779986 -2494.93444931 -2494.84813583 + FreeEnergy Hirshfeld Hirshfeld Hirshfeld Identity_Diff +benchmark -2494.88699845 -0.1 -0.1 0.2 0.0 +test -2494.88699827 -0.1 -0.1 0.2 0.0 + Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo +test 0.0 1.0 2.0 1.0 1.0 2.0 1.0 -1925.0517 -273.8401 Mo + Pseudo Species Species Species Species Species Species Stress Stress +benchmark S S S Mo S S Mo 5.31009 -0.0 +test S S S Mo S S Mo 5.31009 -0.0 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 +test 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 0.0 5.31009 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 +test -0.0 7.45271 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 +test 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 +test 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 0.0 5.31009 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 +test -0.0 7.45271 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 5.31009 -0.0 0.0 5.31009 0.0 7.4527 5.31009 -0.0 +test 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 + Stress Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 5.31009 0.0 7.4527 5.31009 -0.0 0.0 5.31009 +test 0.0 5.31009 -0.0 7.45271 5.31009 -0.0 0.0 5.31009 + Stress Stress Stress Stress Stress Stress Stress Stress Total +benchmark 0.0 7.4527 5.31009 -0.0 0.0 5.31009 0.0 7.4527 6.0 +test -0.0 7.45271 5.31009 -0.0 0.0 5.31009 -0.0 7.45271 6.0 + Total Total d d d f f f p p p s s s +benchmark 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.46 +test 6.0 14.0 0.0 0.0 5.09 0.0 0.0 0.0 4.15 4.15 6.44 1.85 1.85 2.47 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-cellopt-aniso.param .param) 2> test.err.141216.inp=Si2-cellopt-aniso.param >&2 && mv $(basename Si2-cellopt-aniso.param .param).castep test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-cellopt-aniso.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.67056726 +test 0.0 0.0 -216.41912423 -216.44582837 -216.46770772 -216.67056717 + Energy Energy Energy Energy Energy +benchmark -216.98100104 -216.99642207 -217.00127133 -217.00395097 -217.0048827 +test -216.98100106 -216.99642207 -217.00127134 -217.00395097 -217.0048827 + Energy Energy Energy Force Force Force +benchmark -217.00542443 -217.00532385 -217.00531702 -0.0 -0.0 -1.08523 +test -217.00542443 -217.00532385 -217.00531702 -0.0 0.0 -1.08523 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 1.08523 0.0 0.0 -0.95086 -0.0 +test 0.0 0.0 1.08523 -0.0 0.0 -0.95086 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.95086 -0.0 0.0 -0.09048 0.0 -0.0 +test -0.0 0.95086 -0.0 0.0 -0.09048 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.09048 -0.0 0.0 -0.24103 0.0 -0.0 0.24103 +test 0.09048 0.0 0.0 -0.24103 -0.0 0.0 0.24103 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0 -0.13533 -0.0 0.0 0.13533 0.0 +test 0.0 0.0 -0.13533 -0.0 0.0 0.13533 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 -0.0624 0.0 -0.0 0.0624 -0.0 0.0 +test 0.0 -0.0624 -0.0 0.0 0.0624 -0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.02033 0.0 -0.0 0.02033 0.0 -0.0 -0.01224 +test -0.02033 0.0 0.0 0.02033 -0.0 0.0 -0.01224 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 0.01224 -0.0 0.0 -0.00858 0.0 +test 0.0 0.0 0.01224 0.0 0.0 -0.00858 -0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.00858 0.0 0.0 -0.00854 -0.0 0.0 +test 0.0 0.00858 -0.0 0.0 -0.00854 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00854 0.0 0.0 -0.00854 -0.0 0.0 0.00854 +test 0.00854 -0.0 0.0 -0.00854 0.0 0.0 0.00854 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.42016623 -216.44693449 -216.46881617 -216.67071815 -216.98100373 +test -216.42016623 -216.44693449 -216.46881617 -216.67071806 -216.98100375 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.99642362 -217.00127295 -217.00395246 -217.00488411 -217.00542576 +test -216.99642362 -217.00127296 -217.00395246 -217.00488411 -217.00542576 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si +test -217.00532514 -217.00531832 0.0 1.0 2.0 -102.9121 Si + Species Species Stress Stress Stress Stress Stress +benchmark Si Si 15.6297 0.0 0.0 15.6297 -0.0 +test Si Si 15.6297 0.0 -0.0 15.6297 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 +test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 +test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 +test 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 +test -0.0 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6297 -0.0 -0.684347 15.6297 0.0 0.0 15.6297 +test 15.6297 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.0 -0.684347 15.6297 0.0 0.0 15.6297 -0.0 +test 0.0 -0.684352 15.6297 0.0 -0.0 15.6297 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -0.684347 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 +test -0.684352 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 + Stress Stress Stress Stress Stress Stress Stress +benchmark 15.6297 0.0 0.0 15.6297 -0.0 -0.684347 15.6297 +test 15.6297 0.0 -0.0 15.6297 0.0 -0.684352 15.6297 + Stress Stress Stress Stress Stress Total Total d d +benchmark 0.0 0.0 15.6297 -0.0 -0.684347 4.0 4.0 0.0 0.0 +test 0.0 -0.0 15.6297 0.0 -0.684352 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 +test -0.749585 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-deloc.param .param) 2> test.err.141216.inp=si2-deloc.param >&2 && mv $(basename si2-deloc.param .param).castep test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-deloc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.99172724 -217.00331244 -217.00429068 +test 0.0 -0.0 -216.98562183 -216.99172724 -217.00331244 -217.00429068 + Energy Energy Force Force Force Force +benchmark -217.00432995 -217.00433177 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00432995 -217.00433177 -0.08392 -0.46106 -0.46106 0.08392 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.06266 -0.38833 -0.38833 0.06266 0.38833 +test 0.46106 0.46106 -0.06266 -0.38833 -0.38833 0.06266 0.38833 + Force Force Force Force Force Force Force +benchmark 0.38833 -0.01378 0.13111 0.13111 0.01378 -0.13111 -0.13111 +test 0.38833 -0.01378 0.13111 0.13111 0.01378 -0.13111 -0.13111 + Force Force Force Force Force Force Force +benchmark -0.01445 -0.02301 -0.02301 0.01445 0.02301 0.02301 -0.01093 +test -0.01445 -0.02301 -0.02301 0.01445 0.02301 0.02301 -0.01093 + Force Force Force Force Force Force Force +benchmark -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 +test -0.00033 -0.00033 0.01093 0.00033 0.00033 -0.00808 0.0012 + Force Force Force Force Force Force Force +benchmark 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 +test 0.0012 0.00808 -0.0012 -0.0012 -0.00808 0.0012 0.0012 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172911 -217.00331316 +test 0.00808 -0.0012 -0.0012 -216.98562467 -216.99172911 -217.00331316 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.0042913 -217.00433058 -217.0043324 0.0 1.0 2.0 +test -217.0042913 -217.00433058 -217.0043324 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-tpsd.param .param) 2> test.err.141216.inp=si2-tpsd.param >&2 && mv $(basename si2-tpsd.param .param).castep test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-tpsd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98617226 -217.00311832 -217.00426795 +test 0.0 -0.0 -216.98562183 -216.98617226 -217.00311832 -217.00426795 + Energy Energy Force Force Force Force +benchmark -217.00433376 -217.00433402 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00433376 -217.00433402 -0.08392 -0.46106 -0.46106 0.08392 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.08162 -0.4547 -0.4547 0.08162 0.4547 +test 0.46106 0.46106 -0.08162 -0.4547 -0.4547 0.08162 0.4547 + Force Force Force Force Force Force Force +benchmark 0.4547 0.00565 0.14209 0.14209 -0.00565 -0.14209 -0.14209 +test 0.4547 0.00565 0.14209 0.14209 -0.00565 -0.14209 -0.14209 + Force Force Force Force Force Force Force +benchmark 0.01587 -0.03057 -0.03057 -0.01587 0.03057 0.03057 8e-05 +test 0.01587 -0.03057 -0.03057 -0.01587 0.03057 0.03057 8e-05 + Force Force Force Force Force Force Force +benchmark -0.00214 -0.00214 -8e-05 0.00214 0.00214 -0.00018 4e-05 +test -0.00214 -0.00214 -8e-05 0.00214 0.00214 -0.00018 4e-05 + Force Force Force Force Force Force Force +benchmark 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 +test 4e-05 0.00018 -4e-05 -4e-05 -0.00018 4e-05 4e-05 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00018 -4e-05 -4e-05 -216.98562467 -216.98617501 -217.00311902 +test 0.00018 -4e-05 -4e-05 -216.98562467 -216.98617501 -217.00311902 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.00426856 -217.00433437 -217.00433464 0.0 1.0 2.0 +test -217.00426856 -217.00433437 -217.00433464 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-bfgs.param .param) 2> test.err.141216.inp=si2-bfgs.param >&2 && mv $(basename si2-bfgs.param .param).castep test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 +test 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 + Energy Energy Force Force Force Force +benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 +test 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 + Force Force Force Force Force Force Force +benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 +test 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 + Force Force Force Force Force Force Force +benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 +test -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 + Force Force Force Force Force Force Force +benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 +test -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 + Force Force Force Force Force Force Force +benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 +test 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 +test 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 +test -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-dmd.param .param) 2> test.err.141216.inp=si2-dmd.param >&2 && mv $(basename si2-dmd.param .param).castep test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-dmd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632045 +test 0.0 -0.0 -216.98562183 -216.98577007 -216.98591719 -216.98632041 + Energy Energy Energy Energy Energy +benchmark -216.9869399 -216.98773589 -216.98867043 -216.98970829 -216.99081747 +test -216.98693977 -216.98773559 -216.9886699 -216.98970745 -216.99081625 + Energy Energy Energy Energy Energy +benchmark -216.99196937 -216.99313868 -216.99430314 -216.99544337 -216.99654267 +test -216.99196773 -216.99313658 -216.99430056 -216.99544031 -216.99653917 + Energy Energy Energy Energy Energy +benchmark -216.99758696 -216.99856477 -216.9994672 -217.00028796 -217.00102328 +test -216.99758306 -216.99856053 -216.99946271 -217.0002833 -217.00101855 + Energy Energy Energy Energy Energy +benchmark -217.00167179 -217.00223435 -217.00271377 -217.00311453 -217.00344243 +test -217.0016671 -217.00222979 -217.00270944 -217.00311051 -217.00343879 + Energy Energy Energy Energy Energy +benchmark -217.00370421 -217.00390727 -217.00405929 -217.00416796 -217.00424074 +test -217.003701 -217.00390453 -217.00405705 -217.00416622 -217.00423948 + Energy Energy Force Force Force Force +benchmark -217.00428463 -217.00430605 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00428384 -217.00430569 -0.08392 -0.46106 -0.46106 0.08392 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 0.45936 +test 0.46106 0.46106 -0.08329 -0.45936 -0.45936 0.08329 0.45936 + Force Force Force Force Force Force Force +benchmark 0.45936 -0.08267 -0.45764 -0.45764 0.08267 0.45764 0.45764 +test 0.45936 -0.08267 -0.45763 -0.45763 0.08267 0.45763 0.45763 + Force Force Force Force Force Force Force +benchmark -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 +test -0.08103 -0.45294 -0.45294 0.08103 0.45294 0.45294 -0.07862 + Force Force Force Force Force Force Force +benchmark -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43656 +test -0.44584 -0.44584 0.07862 0.44584 0.44584 -0.07562 -0.43657 + Force Force Force Force Force Force Force +benchmark -0.43656 0.07562 0.43656 0.43656 -0.07226 -0.42558 -0.42558 +test -0.43657 0.07562 0.43657 0.43657 -0.07226 -0.42559 -0.42559 + Force Force Force Force Force Force Force +benchmark 0.07226 0.42558 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Force +benchmark -0.06088 0.02998 0.06092 0.06088 -0.0292 -0.04544 -0.0454 +test -0.06118 0.03002 0.06116 0.06118 -0.02924 -0.04569 -0.04571 + Force Force Force Force Force Force Force +benchmark 0.0292 0.04544 0.0454 -0.02843 -0.03115 -0.03111 0.02843 +test 0.02924 0.04569 0.04571 -0.02846 -0.03141 -0.03143 0.02846 + Force Force Force Force Force Force Force +benchmark 0.03115 0.03111 -0.02763 -0.0181 -0.01806 0.02763 0.0181 +test 0.03141 0.03143 -0.02767 -0.01836 -0.01839 0.02767 0.01836 + Force Force Force Force Force Force Force +benchmark 0.01806 -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 +test 0.01839 -0.02684 -0.00656 -0.00658 0.02684 0.00656 0.00658 + Force Force Force Force Force Force FreeEnergy +benchmark -0.0268 -0.0063 -0.00625 0.0268 0.0063 0.00625 -216.98562467 +test -0.02684 -0.00656 -0.00658 0.02684 0.00656 0.00658 -216.98562467 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -216.98577289 -216.98591998 -216.98632317 -216.98694252 -216.98773837 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-217.00405993 -217.0041686 -217.00424138 -217.00428527 -217.00430669 +test -217.00405769 -217.00416686 -217.00424012 -217.00428448 -217.00430633 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-fire.param .param) 2> test.err.141216.inp=si2-fire.param >&2 && mv $(basename si2-fire.param .param).castep test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-fire.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692951 +test 0.0 -0.0 -216.98562183 -216.98577007 -216.98621032 -216.98692951 + Energy Energy Energy Energy Energy +benchmark -216.9879067 -216.98911406 -216.99051796 -216.99224313 -216.99429114 +test -216.9879067 -216.98911407 -216.99051799 -216.99224318 -216.99429122 + Energy Energy Energy Energy Energy +benchmark -216.99662102 -216.99911551 -217.00153361 -217.0034643 -217.00432539 +test -216.99662112 -216.99911563 -217.00153373 -217.00346438 -217.0043254 + Energy Energy Energy Energy Energy +benchmark -217.00355299 -217.00356319 -217.0035932 -217.00364143 -217.00370534 +test -217.00355292 -217.00356312 -217.00359312 -217.00364136 -217.00370528 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-216.99429269 -216.9966223 -216.99911654 -217.00153442 +test -216.99224499 -216.99429276 -216.99662239 -216.99911666 -217.00153454 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00346497 -217.00432602 -217.00355366 -217.00356386 -217.00359386 +test -217.00346505 -217.00432603 -217.00355358 -217.00356378 -217.00359379 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00364209 -217.003706 -217.00378218 -217.00386662 -217.00396384 +test -217.00364202 -217.00370593 -217.00378212 -217.00386658 -217.0039638 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -217.00406896 -217.00417319 -217.00426318 -217.00432135 -217.00432837 +test -217.00406893 -217.00417317 -217.00426318 -217.00432135 -217.00432837 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Total Total d +benchmark 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 +test 0.0 1.0 2.0 -102.9121 Si Si Si 4.0 4.0 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.64 2.64 1.36 1.36 +test 0.0 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename si2-lbfgs.param .param) 2> test.err.141216.inp=si2-lbfgs.param >&2 && mv $(basename si2-lbfgs.param .param).castep test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=si2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/Si-GeomOpt. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 +test 0.0 -0.0 -216.98562183 -216.98851875 -217.00355879 -217.00428979 + Energy Energy Force Force Force Force +benchmark -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 +test -217.00433396 -217.00433401 -0.08392 -0.46106 -0.46106 0.08392 + Force Force Force Force Force Force Force +benchmark 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 +test 0.46106 0.46106 -0.07231 -0.42752 -0.42752 0.07231 0.42752 + Force Force Force Force Force Force Force +benchmark 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 +test 0.42752 0.00579 0.1133 0.1133 -0.00579 -0.1133 -0.1133 + Force Force Force Force Force Force Force +benchmark -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 +test -0.0027 -0.0261 -0.0261 0.0027 0.0261 0.0261 -0.00085 + Force Force Force Force Force Force Force +benchmark -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 +test -0.00083 -0.00083 0.00085 0.00083 0.00083 -0.00068 0.00014 + Force Force Force Force Force Force Force +benchmark 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 +test 0.00014 0.00068 -0.00014 -0.00014 -0.00068 0.00014 0.00014 + Force Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 +test 0.00068 -0.00014 -0.00014 -216.98562467 -216.98852111 -217.00355945 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 +test -217.00429041 -217.00433458 -217.00433463 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Total Total d d f f p p +benchmark -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 +test -102.9121 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.64 2.64 + s s +benchmark 1.36 1.36 +test 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2-qst.param .param) 2> test.err.141216.inp=h2-qst.param >&2 && mv $(basename h2-qst.param .param).castep test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-qst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 +test 0.0 -0.0 -32.02906018 -32.02906018 -32.02905872 -29.52328595 + Energy Energy Energy Energy Energy +benchmark -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 +test -29.54714909 -29.50183282 -30.01659016 -29.50186684 -29.50183217 + Energy Energy Energy Energy Energy +benchmark -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 +test -29.50183884 -29.50183345 -29.50298701 -29.50314996 -29.50242326 + Energy Energy Energy Energy Energy +benchmark -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 +test -29.5045834 -29.51001096 -29.50986113 -29.51065671 -29.51065689 + Force Force Force Force Force Force FreeEnergy +benchmark 0.0 -1e-05 0.00353 -0.0 1e-05 -0.00353 -32.02906017 +test 0.0 -1e-05 0.00353 -0.0 1e-05 -0.00353 -32.02906018 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -32.02906018 -32.02905872 -29.52328595 -29.54714909 -29.50183282 +test -32.02906018 -32.02905872 -29.52328595 -29.54714909 -29.50183282 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -30.01659016 -29.50186684 -29.50183217 -29.50183884 -29.50183345 +test -30.01659016 -29.50186684 -29.50183217 -29.50183884 -29.50183345 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -29.50298701 -29.50314996 -29.50242326 -29.5045834 -29.51001096 +test -29.50298701 -29.50314996 -29.50242326 -29.5045834 -29.51001096 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy +benchmark -29.50986113 -29.51065671 -29.51065689 0.0 1.0 2.0 -12.4146 +test -29.50986113 -29.51065671 -29.51065689 0.0 1.0 2.0 -12.4146 + Pseudo Species Species Total Total d d f f p p s s +benchmark H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 +test H H H 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2-lst.param .param) 2> test.err.141216.inp=h2-lst.param >&2 && mv $(basename h2-lst.param .param).castep test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-lst.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark -0.0 0.0 -32.02904358 -32.02904359 -32.02904344 -30.75856653 +test -0.0 0.0 -32.02904359 -32.02904359 -32.02904344 -30.75856653 + Energy Energy Energy Energy Energy +benchmark -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 +test -29.64543803 -29.64543792 -30.75856647 -32.02904359 -31.54300152 + Energy Energy Energy Energy Energy +benchmark -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 +test -30.75856646 -30.07456942 -29.64543797 -29.51037763 -29.64543784 + Energy Energy Energy Energy Energy +benchmark -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 +test -29.52886868 -29.52887343 -29.51300347 -29.51300292 -29.51075875 + Energy Energy Energy Energy Energy +benchmark -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 +test -29.51075851 -29.51043321 -29.5104332 -29.51038586 -29.5103859 + Energy Energy Energy Energy Force Force +benchmark -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 +test -29.51037781 -29.51160707 -29.51160709 -29.51037753 -0.0 -0.0 + Force Force Force Force FreeEnergy FreeEnergy +benchmark -0.00023 0.0 0.0 0.00023 -32.02904358 -32.02904359 +test -0.00023 0.0 0.0 0.00023 -32.02904359 -32.02904359 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 +test -32.02904344 -30.75856653 -29.64543803 -29.64543792 -30.75856647 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -32.02904359 -31.54300152 -30.75856646 -30.07456942 -29.64543797 +test -32.02904359 -31.54300152 -30.75856646 -30.07456942 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$(basename h2-neb.param .param) 2> test.err.141216.inp=h2-neb.param >&2 && mv $(basename h2-neb.param .param).castep test.out.141216.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2-neb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Geometry/TS-Search. +Passed. + Charge Charge Energy Energy Energy Energy +benchmark 0.0 -0.0 -32.02906017 -32.02906018 -32.02905872 -29.52328595 +test 0.0 -0.0 -32.02906018 -32.02906018 -32.02905872 -29.52328595 + Energy Energy Energy Energy Energy +benchmark -31.4261793 -30.52934847 -29.83849992 -29.62107525 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KineticEnergy KineticEnergy KineticEnergy +benchmark 0.691483 0.699454 0.709084 0.718776 0.726973 +test 0.691483 0.699454 0.709084 0.718777 0.726973 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 0.732457 0.734511 0.733057 -101.0726 -855.464578 +test 0.732457 0.73451 0.733057 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463542 -855.467898 -855.477423 -855.491197 +test -855.463542 -855.467898 -855.477423 -855.491197 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.507712 -855.525109 -855.541512 -855.555517 +test -855.507712 -855.525109 -855.541512 -855.555517 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.566184 -855.572937 Si Si Si Si Si +test -855.566184 -855.572936 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 662.639724 663.856711 +test Si Si Si Si 665.170048 662.639724 663.856633 + Temperature Temperature Temperature Temperature Temperature +benchmark 668.694238 676.402351 685.714658 695.087951 703.014564 +test 668.694199 676.402409 685.71464 695.088042 703.014715 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 708.317507 710.303497 708.897856 4.0 4.0 4.0 4.0 3.99 +test 708.317614 710.303292 708.897819 4.0 4.0 4.0 4.0 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.78594 +test 4.0 4.0 4.0 -854.776739 -854.778319 -854.781417 -854.78594 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.791743 -854.798628 -854.806332 -854.814539 -854.82306 +test -854.791743 -854.798628 -854.806332 -854.814538 -854.82306 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.831673 -854.83988 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.831673 -854.839879 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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/data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVE-extrap2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -855.46111436 +test -0.0 0.0 -0.0 0.01 0.01 0.0 -0.0 -0.0 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.4600958 -855.4646088 -855.47441085 -855.48853764 -855.50541862 +test -855.4600958 -855.46460879 -855.47441087 -855.48853743 -855.50541836 + Energy Energy Energy Energy Energy +benchmark -855.52313368 -855.53975348 -855.55383115 -855.56444347 -855.5710234 +test -855.52313312 -855.53975247 -855.55382949 -855.56444073 -855.57101913 + Force Force Force Force Force Force Force +benchmark -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 +test -0.24424 -0.33045 0.32248 0.3792 0.32246 -0.98588 0.31346 + Force Force Force Force Force 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-853.564988 -853.341703 -853.390482 -853.006174 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -852.20027 -852.152619 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -852.20027 -852.152618 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.66 2.63 2.63 2.62 2.65 2.66 1.37 1.37 +test 0.0 0.0 0.0 0.0 0.0 2.63 2.63 2.67 2.63 2.63 2.62 2.65 2.66 1.37 1.37 + s s s s s s +benchmark 1.34 1.36 1.36 1.38 1.35 1.35 +test 1.34 1.36 1.36 1.38 1.35 1.35 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-md-NVT-Langevin.param .param) 2> test.err.141216.inp=Si8-md-NVT-Langevin.param >&2 && mv $(basename Si8-md-NVT-Langevin.param .param).castep test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-md-NVT-Langevin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/MD/Si8-MD-Serial. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 +test -0.0 -0.0 -0.0 0.01 0.01 0.0 0.0 -0.01 -855.46111436 + Energy Energy Energy Energy Energy +benchmark -855.46010896 -855.46387579 -855.47389805 -855.4759955 -855.47399825 +test -855.46010896 -855.46387578 -855.47389806 -855.47599544 -855.47399821 + Energy Energy Energy Energy Energy +benchmark -855.48130018 -855.47983582 -855.4737005 -855.46427879 -855.46677459 +test -855.48130006 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+benchmark -0.20294 -0.93591 -0.11578 0.62966 0.52247 0.04843 0.45687 +test -0.20294 -0.93591 -0.11578 0.62966 0.52247 0.04843 0.45687 + Force Force Force Force Force Force Force +benchmark 0.11057 -0.6402 0.49361 -0.01953 0.4831 0.37178 -0.17727 +test 0.11057 -0.6402 0.49361 -0.01953 0.4831 0.37178 -0.17728 + Force Force Force Force Force Force Force +benchmark -0.13299 0.45033 0.60006 0.37492 -1.06137 0.27602 0.5535 +test -0.13299 0.45032 0.60005 0.37492 -1.06136 0.27601 0.55349 + Force Force Force Force Force Force Force +benchmark -1.02539 -0.13961 -0.33791 -0.16792 -1.05616 -0.18823 0.70774 +test -1.02539 -0.13961 -0.33791 -0.16793 -1.05615 -0.18824 0.70775 + Force Force Force Force Force Force Force +benchmark 0.46082 -0.00051 0.35428 0.08199 -0.6731 0.49869 -0.04584 +test 0.46083 -0.00052 0.35428 0.082 -0.67308 0.4987 -0.04584 + Force Force Force Force Force Force Force +benchmark 0.40433 0.24364 -0.10475 -0.00096 0.51406 0.66688 0.39855 +test 0.40432 0.24364 -0.10474 -0.00095 0.51406 0.66687 0.39855 + Force Force Force Force Force Force Force +benchmark -1.05268 0.23459 0.66149 -0.84095 -0.03461 -0.38437 -0.11256 +test -1.05269 0.23457 0.66147 -0.84096 -0.0346 -0.38437 -0.11256 + Force Force Force Force Force Force Force +benchmark -1.16545 -0.23049 0.75379 0.37222 -0.06288 0.20431 0.05833 +test -1.16545 -0.23049 0.75378 0.37223 -0.06287 0.20432 0.05832 + Force Force Force Force Force Force Force +benchmark -0.67067 0.45357 -0.02721 0.28933 0.08046 -0.01306 0.13374 +test -0.67067 0.45356 -0.0272 0.28933 0.08048 -0.01308 0.13375 + Force Force Force Force Force Force Force +benchmark 0.56404 0.72424 0.46394 -1.07198 0.13908 0.80372 -0.68002 +test 0.56404 0.72424 0.46396 -1.07198 0.13908 0.80372 -0.68005 + Force Force Force Force Force Force Force +benchmark 0.08438 -0.39093 -0.03458 -1.2412 -0.28342 0.81476 0.28899 +test 0.08436 -0.39092 -0.03459 -1.2412 -0.28344 0.81476 0.289 + Force Force Force Force Force Force Force +benchmark -0.16625 0.07921 0.00102 -0.6719 0.42539 0.01655 0.11111 +test -0.16626 0.07922 0.00102 -0.67189 0.4254 0.01657 0.11109 + Force Force Force Force Force Force Force +benchmark -0.09682 0.03552 0.31124 0.63758 0.70994 0.5232 -1.02372 +test -0.0968 0.03551 0.31125 0.63759 0.70994 0.5232 -1.02373 + Force Force Force Force Force Force Force +benchmark 0.02823 0.99056 -0.45915 0.15163 -0.41746 0.0462 -1.26237 +test 0.02821 0.99056 -0.45916 0.15162 -0.41744 0.0462 -1.26235 + Force Force Force Force Force Force Force +benchmark -0.33747 0.82886 0.22954 -0.27083 -0.12135 -0.03211 -0.71532 +test -0.33746 0.82885 0.22955 -0.27083 -0.12134 -0.03211 -0.71532 + Force Force Force Force Force Force Force +benchmark 0.39078 0.13963 -0.08393 -0.29919 0.12579 0.41827 0.63385 +test 0.39079 0.13964 -0.08394 -0.29919 0.1258 0.41828 0.63385 + Force Force Force Force Force Force Force +benchmark 0.6657 0.4977 -0.93599 -0.14949 1.10827 -0.16347 0.19784 +test 0.66568 0.49769 -0.93599 -0.14949 1.10827 -0.16346 0.19785 + Force Force Force Force Force Force Force +benchmark -0.4623 0.18524 -1.20584 -0.3746 0.76225 0.19135 -0.32578 +test -0.46229 0.18527 -1.20584 -0.3746 0.76222 0.19135 -0.32578 + Force Force Force Force Force Force Force +benchmark -0.30149 -0.0615 -0.59348 0.32136 0.23615 -0.26808 -0.50175 +test -0.30149 -0.0615 -0.59348 0.32134 0.23615 -0.26809 -0.50175 + Force Force Force Force Force Force Force +benchmark 0.21361 0.53954 0.5879 0.67347 0.4643 -0.84886 -0.31529 +test 0.21361 0.53954 0.58791 0.67348 0.4643 -0.84885 -0.31527 + Force Force Force Force Force Force Force +benchmark 1.24912 0.1496 0.20183 -0.46313 0.279 -1.13452 -0.46343 +test 1.2491 0.14959 0.20183 -0.46311 0.27899 -1.13453 -0.46343 + Force Force Force Force Force Force Force +benchmark 0.67954 0.10859 -0.3618 -0.4412 -0.10382 -0.52396 0.26451 +test 0.67954 0.10859 -0.36181 -0.44119 -0.10382 -0.52395 0.2645 + Force Force Force Force Force Force Force +benchmark 0.35611 -0.44066 -0.67049 0.34765 0.61868 0.48486 0.66866 +test 0.35611 -0.44065 -0.67049 0.34767 0.61868 0.48486 0.66865 + Force Force Force Force Force Force Force +benchmark 0.40701 -0.71913 -0.46579 1.34333 0.46356 0.21935 -0.50144 +test 0.407 -0.71913 -0.46579 1.34333 0.46356 0.21936 -0.50145 + Force Force Force Force Force Force Force +benchmark 0.36749 -1.05643 -0.50081 0.59916 0.033 -0.37323 -0.62055 +test 0.36749 -1.05643 -0.50081 0.59917 0.03299 -0.37322 -0.62056 + Force Force Force Force Force Force Force +benchmark -0.19276 -0.40618 0.23777 0.44631 -0.58736 -0.81316 0.41994 +test -0.19276 -0.40617 0.23778 0.44632 -0.58735 -0.81317 0.41993 + Force Force Force Force Force Force Force +benchmark 0.72591 0.43572 0.69707 0.31713 -0.5874 -0.64011 1.41317 +test 0.72588 0.43574 0.69709 0.31714 -0.58742 -0.6401 1.41316 + Force Force Force Force Force Force Force +benchmark 0.72876 0.21392 -0.49124 0.41792 -0.93832 -0.52758 0.51804 +test 0.72873 0.21393 -0.49125 0.41791 -0.93832 -0.52759 0.51804 + Force Force Force Force Force Force Force +benchmark -0.05684 -0.39923 -0.73179 -0.20572 -0.35487 0.16841 0.51005 +test -0.05685 -0.39922 -0.73177 -0.20571 -0.35487 0.16842 0.51004 + Force Force Force Force Force Force Force +benchmark -0.68329 -0.94965 0.48772 0.7539 0.38719 0.77377 0.19859 +test -0.68327 -0.94966 0.48772 0.7539 0.38718 0.77376 0.19858 + Force Force Force Force Force Force Force +benchmark -0.4835 -0.75536 1.39156 0.90862 0.23623 -0.52878 0.50733 +test -0.48348 -0.75534 1.39155 0.90864 0.23624 -0.52878 0.50732 + Force Force Force Force Force Force Force +benchmark -0.82475 -0.50783 0.40818 -0.15951 -0.31899 -0.75928 -0.27146 +test -0.82476 -0.50782 0.40819 -0.15953 -0.31896 -0.7593 -0.27147 + Force Force Force Force Force Force Force +benchmark -0.28196 0.06235 0.51336 -0.7065 -1.03088 -2.36979 2.21791 +test -0.28197 0.06234 0.51337 -0.7065 -1.0309 -2.36979 2.2179 + Force Force Force Force Force Force Force +benchmark -1.293 1.13661 2.46142 1.30026 -0.51296 0.78713 -1.01027 +test -1.29301 1.1366 2.46141 1.30028 -0.51294 0.78712 -1.01024 + Force Force Force Force Force Force Force +benchmark 0.47655 1.61983 -0.48522 2.60776 -0.15301 1.34418 1.09409 +test 0.47656 1.61983 -0.48524 2.60775 -0.15299 1.34419 1.09408 + Force Force Force Force Force Force Force +benchmark -0.53546 0.01872 -0.18725 1.10841 0.66367 0.29472 -1.1194 +test -0.53544 0.0187 -0.18726 1.1084 0.66366 0.29473 -1.1194 + Force FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -0.32185 -855.46457838 -855.46355469 -855.46733427 -855.47711161 +test -0.32187 -855.46457838 -855.46355469 -855.46733427 -855.4771116 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -855.47911272 -855.47686323 -855.48370577 -855.48196023 -855.47561246 +test -855.47911267 -855.47686317 -855.48370564 -855.48195993 -855.47561189 + FreeEnergy FreeEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -855.46614575 -855.46858516 -854.776739 -854.782385 -854.717127 +test -855.46614492 -855.46858394 -854.776739 -854.782385 -854.717127 + HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy HamiltEnergy +benchmark -854.668261 -854.599172 -854.554664 -854.556043 -854.515659 +test -854.66826 -854.599172 -854.554662 -854.556042 -854.515657 + HamiltEnergy HamiltEnergy HamiltEnergy Identity_Diff Ion Ion Ion Ion +benchmark -854.468791 -854.425526 -854.320386 0.0 1.0 2.0 3.0 4.0 +test -854.468789 -854.425524 -854.320383 0.0 1.0 2.0 3.0 4.0 + Ion Ion Ion Ion KineticEnergy KineticEnergy KineticEnergy +benchmark 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 +test 5.0 6.0 7.0 8.0 0.687839 0.68117 0.750207 + KineticEnergy KineticEnergy KineticEnergy KineticEnergy KineticEnergy +benchmark 0.808851 0.87994 0.922199 0.927663 0.966302 +test 0.808851 0.879941 0.922201 0.927664 0.966303 + KineticEnergy KineticEnergy KineticEnergy PS_Energy PotentialEnergy +benchmark 1.006821 1.04062 1.148199 -101.0726 -855.464578 +test 1.006823 1.040621 1.148201 -101.0726 -855.464578 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.463555 -855.467334 -855.477112 -855.479113 +test -855.463555 -855.467334 -855.477112 -855.479113 + PotentialEnergy PotentialEnergy PotentialEnergy PotentialEnergy +benchmark -855.476863 -855.483706 -855.48196 -855.475612 +test -855.476863 -855.483706 -855.48196 -855.475612 + PotentialEnergy PotentialEnergy Pseudo Species Species Species Species +benchmark -855.466146 -855.468585 Si Si Si Si Si +test -855.466145 -855.468584 Si Si Si Si Si + Species Species Species Species Temperature Temperature Temperature +benchmark Si Si Si Si 665.170048 658.720822 725.482711 +test Si Si Si Si 665.170048 658.720822 725.482812 + Temperature Temperature Temperature Temperature Temperature +benchmark 782.193836 850.940447 891.806693 897.089825 934.455493 +test 782.19416 850.941148 891.80797 897.090985 934.45686 + Temperature Temperature Temperature Total Total Total Total Total +benchmark 973.63986 1006.324257 1110.358363 4.0 4.0 4.0 3.99 3.99 +test 973.64145 1006.325802 1110.359796 4.0 4.0 4.0 3.99 3.99 + Total Total Total TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.668261 +test 4.0 4.0 4.01 -854.776739 -854.782385 -854.717127 -854.66826 + TotalEnergy TotalEnergy TotalEnergy TotalEnergy TotalEnergy +benchmark -854.599172 -854.554664 -854.556043 -854.515659 -854.468791 +test -854.599172 -854.554662 -854.556042 -854.515657 -854.468789 + TotalEnergy TotalEnergy d d d d d d d d f f f +benchmark -854.425526 -854.320386 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -854.425524 -854.320383 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f f p p p p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 +test 0.0 0.0 0.0 0.0 0.0 2.64 2.65 2.65 2.63 2.63 2.62 2.64 2.66 1.37 1.36 + s s s s s s +benchmark 1.35 1.36 1.36 1.37 1.35 1.35 +test 1.35 1.36 1.36 1.37 1.35 1.35 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-1kpt-shield-spd-mag. +Passed. + Charge Charge Energy Force Force Force Force Force +benchmark 0.0 -0.0 -293.93727816 -2.0352 -2.0352 -2.0352 2.0352 2.0352 +test -0.0 0.0 -293.93727867 -2.0352 -2.0352 -2.0352 2.0352 2.0352 + Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 2.0352 -293.93727816 0.0 1.0 2.0 -144.6642 C C +test 2.0352 -293.93727867 0.0 1.0 2.0 -144.6642 C C + Species Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d +benchmark C 4.0 4.0 175.37 175.37 0.0 0.0 162.02 162.01 0.0 +test C 4.0 4.0 175.38 175.38 0.0 0.0 162.03 162.01 0.0 + d f f p p s s +benchmark 0.0 0.0 0.0 2.99 2.99 1.01 1.01 +test 0.0 0.0 0.0 2.99 2.99 1.01 1.01 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-def-mag. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -308.20400256 -0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -308.20400306 0.0 0.0 0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C +test -308.20400306 0.0 1.0 2.0 -144.6642 C C C + Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f +benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 +test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 + f p p s s +benchmark 0.0 2.96 2.96 1.04 1.04 +test 0.0 2.96 2.96 1.04 1.04 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename diamond.param .param) 2> test.err.141216.inp=diamond.param >&2 && mv $(basename diamond.param .param).castep test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=diamond.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2-mkpt-shield-spd-mag. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -308.20400256 0.0 0.0 -0.0 -0.0 0.0 0.0 +test 0.0 0.0 -308.20400306 0.0 0.0 0.0 0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -308.20400256 0.0 1.0 2.0 -144.6642 C C C +test -308.20400306 0.0 1.0 2.0 -144.6642 C C C + Total Total cs_aniso cs_aniso cs_eta cs_eta cs_iso cs_iso d d f +benchmark 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 +test 4.0 4.0 -0.94 -0.94 0.0 0.0 175.65 175.65 0.0 0.0 0.0 + f p p s s +benchmark 0.0 2.96 2.96 1.04 1.04 +test 0.0 2.96 2.96 1.04 1.04 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-efg-shield-xal-spd-mag. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq +benchmark 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.32 -0.81 0.2 +test 0.3 0.28 0.27 0.29 0.54 0.32 -0.88 -0.32 -0.8 0.2 + Cq Cq Cq Cq Cq Cq Cq Cq Energy Force +benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 +test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498912 -0.36261 + Force Force Force Force Force Force Force +benchmark -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 +test -0.04797 -0.27469 0.07803 -0.40079 0.22469 0.40638 0.11289 + Force Force Force Force Force Force Force +benchmark -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 +test -0.28921 -0.4022 -0.06202 0.24571 0.10023 -0.48022 0.32546 + Force Force Force Force Force Force Force +benchmark -0.1095 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 +test -0.1095 0.45741 -0.29361 -0.17146 0.64615 0.56649 0.34661 + Force Force Force Force Force FreeEnergy +benchmark -0.71915 -0.43214 0.11451 0.49369 -0.0727 -842.66498829 +test -0.71915 -0.43214 0.11451 0.4937 -0.07271 -842.66498912 + Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 +test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 + Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species +benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H +test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H + Species Species Species Species Species Species Species Species Total +benchmark H H H H H C C O 0.7 +test H H H H H C C O 0.7 + Total Total Total Total Total Total Total Total cs_aniso cs_aniso +benchmark 0.72 0.72 0.71 0.46 0.69 4.87 4.32 6.81 8.55 9.29 +test 0.72 0.73 0.71 0.46 0.68 4.88 4.32 6.8 8.55 9.29 + cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 +test 7.26 8.8 14.61 -7.88 34.84 68.03 50.34 0.11 + cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso +benchmark 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 +test 0.22 0.02 0.92 0.35 0.82 0.74 0.42 0.82 28.24 28.75 + cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso cs_iso d d d d d +benchmark 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 +test 28.71 25.44 30.17 25.73 158.25 112.25 304.16 0.0 0.0 0.0 0.0 0.0 + d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q +benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 +test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 + f f f f f f f f f p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.46 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 + p p s s s s s s s s s +benchmark 3.04 4.97 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 +test 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.68 1.41 1.28 1.84 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ethanol.param .param) 2> test.err.141216.inp=ethanol.param >&2 && mv $(basename ethanol.param .param).castep test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ethanol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/C2H5OH-opt-efg-def-mag. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Charge Cq +benchmark 0.3 0.28 0.27 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 +test 0.3 0.28 0.28 0.29 0.54 0.31 -0.87 -0.33 -0.8 0.2 + Cq Cq Cq Cq Cq Cq Cq Cq Energy Force +benchmark 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498829 -0.36261 +test 0.19 0.2 0.19 0.28 0.19 0.3 3.0 9.24 -842.66498911 -0.36261 + Force Force Force Force Force Force Force +benchmark -0.04797 -0.27469 0.07803 -0.40078 0.22469 0.40638 0.1129 +test -0.04797 -0.27469 0.07803 -0.40078 0.22469 0.40638 0.11289 + Force Force Force Force Force Force Force +benchmark -0.28921 -0.4022 -0.06201 0.24571 0.10023 -0.48022 0.32546 +test -0.28921 -0.4022 -0.06201 0.24571 0.10023 -0.48022 0.32546 + Force Force Force Force Force Force Force +benchmark -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 +test -0.1095 0.45742 -0.29361 -0.17146 0.64616 0.56647 0.34661 + Force Force Force Force Force FreeEnergy +benchmark -0.71916 -0.43214 0.11453 0.49367 -0.07266 -842.66498829 +test -0.71916 -0.43215 0.11453 0.49367 -0.07266 -842.66498911 + Identity_Diff Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 +test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 1.0 + Ion Ion PS_Energy PS_Energy PS_Energy Pseudo Pseudo Pseudo Species +benchmark 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H +test 2.0 1.0 -145.7196 -12.1073 -428.8116 C H O H + Species Species Species Species Species Species Species Species Total +benchmark H H H H H C C O 0.7 +test H H H H H C C O 0.7 + Total Total Total Total Total Total Total Total d d d d d +benchmark 0.72 0.73 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 +test 0.72 0.72 0.71 0.46 0.69 4.87 4.33 6.8 0.0 0.0 0.0 0.0 0.0 + d d d d eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q eta_q +benchmark 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 +test 0.0 0.0 0.0 0.0 0.02 0.03 0.01 0.05 0.14 0.06 0.33 0.26 0.8 + f f f f f f f f f p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.47 + p p s s s s s s s s s +benchmark 3.04 4.96 0.7 0.72 0.73 0.71 0.46 0.69 1.41 1.28 1.84 +test 3.04 4.96 0.7 0.72 0.72 0.71 0.46 0.69 1.41 1.28 1.84 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol3-mag. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.31 0.31 0.31 0.31 -1.24 -218.66764496 0.18853 0.18853 +test 0.31 0.31 0.31 0.31 -1.24 -218.66764531 0.18853 0.18853 + Force Force Force Force Force Force Force +benchmark 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 +test 0.18853 -0.18853 -0.18853 0.18853 -0.18853 0.18853 -0.18853 + Force Force Force Force Force Force FreeEnergy +benchmark 0.18853 -0.18853 -0.18853 0.0 0.0 0.0 -218.66764496 +test 0.18853 -0.18853 -0.18853 0.0 0.0 0.0 -218.66764531 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.69 0.69 +test C H H H H H C 0.69 0.69 + Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 0.69 0.69 5.24 9.31 9.31 9.31 9.31 0.0 0.0 +test 0.69 0.69 5.24 9.31 9.31 9.31 9.31 -0.0 0.0 + cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d +benchmark 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 +test 0.0 0.0 0.0 0.0 30.74 30.74 30.74 30.74 186.25 0.0 0.0 + d d d f f f f f p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.64 0.69 0.69 + s s s +benchmark 0.69 0.69 1.6 +test 0.69 0.69 1.6 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-mol8-mag. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 +test 0.29 0.29 0.29 0.29 -1.17 -216.09462013 0.82147 0.82147 + Force Force Force Force Force Force Force +benchmark 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 +test 0.82147 -0.82147 -0.82147 0.82147 -0.82147 0.82147 -0.82147 + Force Force Force Force Force Force FreeEnergy +benchmark 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 +test 0.82147 -0.82147 -0.82147 0.0 0.0 0.0 -216.09462013 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -144.1916 -12.0747 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.71 0.71 +test C H H H H H C 0.71 0.71 + Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 0.71 0.71 5.17 8.58 8.58 8.58 8.58 -0.0 0.0 +test 0.71 0.71 5.17 8.58 8.58 8.58 8.58 0.0 0.0 + cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d +benchmark 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 +test 0.0 0.0 0.0 0.0 30.14 30.14 30.14 30.14 2.84 0.0 0.0 + d d d f f f f f p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.65 0.71 0.71 + s s s +benchmark 0.71 0.71 1.52 +test 0.71 0.71 1.52 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ch4.param .param) 2> test.err.141216.inp=ch4.param >&2 && mv $(basename ch4.param .param).castep test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ch4.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/CH4-shield-xal-mag. +Passed. + Charge Charge Charge Charge Charge Energy Force Force +benchmark 0.3 0.3 0.3 0.3 -1.21 -218.84895754 0.24076 0.24076 +test 0.3 0.3 0.3 0.3 -1.21 -218.84895789 0.24076 0.24076 + Force Force Force Force Force Force Force +benchmark 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 +test 0.24076 -0.24076 -0.24076 0.24076 -0.24076 0.24076 -0.24076 + Force Force Force Force Force Force FreeEnergy +benchmark 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895754 +test 0.24076 -0.24076 -0.24076 0.0 0.0 0.0 -218.84895789 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion PS_Energy PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 -145.7196 -12.1073 + Pseudo Pseudo Species Species Species Species Species Total Total +benchmark C H H H H H C 0.7 0.7 +test C H H H H H C 0.7 0.7 + Total Total Total cs_aniso cs_aniso cs_aniso cs_aniso cs_aniso cs_eta +benchmark 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 +test 0.7 0.7 5.21 9.32 9.32 9.32 9.32 -0.0 0.0 + cs_eta cs_eta cs_eta cs_eta cs_iso cs_iso cs_iso cs_iso cs_iso d d +benchmark 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 +test 0.0 0.0 0.0 0.0 30.25 30.25 30.25 30.25 194.24 0.0 0.0 + d d d f f f f f p p p p p s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.69 0.7 0.7 + s s s +benchmark 0.7 0.7 1.53 +test 0.7 0.7 1.53 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-hf-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-hf-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-hf-mag. +Passed. + AbsSpin Charge Energy Force Force Force Identity_Diff Ion +benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 +test 1.0 -0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 + PS_Energy Pseudo Species Spin Spin Total d f hf_iso p s +benchmark -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 +test -12.3589 H H 1.0 1.0 1.0 0.0 0.0 -1227.0 0.0 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-mem-mag. +Passed. + AbsSpin Charge Energy Force Force Force Identity_Diff Ion +benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 +test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 + PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d +benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 +test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 + f p s +benchmark 0.0 0.0 1.0 +test 0.0 0.0 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h.param .param) 2> test.err.141216.inp=h.param >&2 && mv $(basename h.param .param).castep test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Magres/H-shield-xal-spd-mag. +Passed. + AbsSpin Charge Energy Force Force Force Identity_Diff Ion +benchmark 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 +test 1.0 0.0 -13.46261556 0.0 0.0 0.0 0.0 1.0 + PS_Energy Pseudo Species Spin Spin Total cs_aniso cs_eta cs_iso d +benchmark -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 +test -12.3589 H H 1.0 1.0 1.0 -0.09 0.0 15.94 0.0 + f p s +benchmark 0.0 0.0 1.0 +test 0.0 0.0 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename CeO2-distorted-base.param .param) 2> test.err.141216.inp=CeO2-distorted-base.param >&2 && mv $(basename CeO2-distorted-base.param .param).castep test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-base.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + AbsSpin Energy Force Force Force Force Force +benchmark 2.08069 -1936.47596043 -1.26421 -1.33839 -1.0909 1.26421 1.33839 +test 2.08069 -1936.47596043 -1.26421 -1.33839 -1.0909 1.26421 1.33839 + Force Force Force Force FreeEnergy Identity_Diff +benchmark 1.0909 0.0 0.0 -0.0 -1936.52107732 0.0 +test 1.0909 0.0 0.0 0.0 -1936.52107732 0.0 + Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress +benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 +test 0.0 -1055.1626 -429.2137 Ce O 2.0 -19.5055 + Stress Stress Stress Stress Stress +benchmark 11.759 9.58454 -18.1638 10.1469 -22.3422 +test 11.759 9.58454 -18.1638 10.1469 -22.3422 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename CeO2-distorted-cont.param .param) 2> test.err.141216.inp=CeO2-distorted-cont.param >&2 && mv $(basename CeO2-distorted-cont.param .param).castep test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CeO2-distorted-cont.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + AbsSpin Energy Force Force Force Force Force +benchmark 2.08015 -1936.64429464 -1.24748 -1.32068 -1.07646 1.24748 1.32068 +test 2.0799 -1936.64428068 -1.24993 -1.32327 -1.07858 1.24993 1.32327 + Force Force Force Force FreeEnergy Identity_Diff +benchmark 1.07646 -0.0 0.0 0.0 -1936.68619009 0.0 +test 1.07858 0.0 0.0 -0.0 -1936.68615116 0.0 + Identity_Diff PS_Energy PS_Energy Pseudo Pseudo Spin Stress +benchmark 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.6384 +test 0.0 -1055.1626 -429.2137 Ce O 2.0 -18.5124 + Stress Stress Stress Stress Stress +benchmark 11.607 9.46069 -17.3141 10.0158 -21.4384 +test 11.5613 9.42346 -17.1933 9.97639 -21.3014 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-1-grid.param .param) 2> test.err.141216.inp=Si2-1-grid.param >&2 && mv $(basename Si2-1-grid.param .param).castep test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-1-grid.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.28247608 0.0 0.0 0.0 0.0 0.0 -0.0 +test 0.0 0.0 -215.28247608 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.014 519.014 519.014 104.271 104.271 373.07 420.676 +test 519.014 519.014 519.014 104.25 104.25 373.088 420.68 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 497.361 497.361 136.024 136.024 413.759 413.759 470.079 +test 497.358 497.358 136.02 136.02 413.759 413.759 470.08 + Phonon Pseudo Species Species Total Total d d f f p p +benchmark 470.079 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 +test 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 + q q q q q q q q q s s +benchmark 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 +test 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-2-interp.param .param) 2> test.err.141216.inp=Si2-2-interp.param >&2 && mv $(basename Si2-2-interp.param .param).castep test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Force Force Force Force Force Force Identity_Diff Ion +benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 + Ion PS_Energy Phonon Phonon Phonon Phonon Phonon +benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 +test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.014 519.014 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.015 104.266 104.266 373.085 420.677 497.359 497.359 +test 519.014 104.25 104.25 373.088 420.68 497.358 497.358 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark 136.019 136.019 413.759 413.759 470.082 470.082 Si +test 136.02 136.02 413.759 413.759 470.08 470.08 Si + Species Species Total Total d d f f p p q q q +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 + q q q q q q s s +benchmark 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 +test 0.0 0.0 -0.5 -0.5 0.0 -0.5 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-3-interp.param .param) 2> test.err.141216.inp=Si2-3-interp.param >&2 && mv $(basename Si2-3-interp.param .param).castep test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-3-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Force Force Force Force Force Force Identity_Diff Ion +benchmark 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 + Ion PS_Energy Phonon Phonon Phonon Phonon Phonon +benchmark 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.015 519.015 +test 2.0 -101.58 -0.026685 -0.026685 -0.026685 519.014 519.014 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.015 16.2315 16.2315 41.374 518.375 518.375 518.669 +test 519.014 16.2305 16.2305 41.3738 518.374 518.374 518.668 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 32.2744 32.2744 82.4036 516.466 516.466 517.574 47.9455 +test 32.2724 32.2724 82.4031 516.465 516.465 517.573 47.9427 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 47.9455 122.756 513.332 513.332 515.569 63.0689 63.0689 +test 47.9427 122.756 513.331 513.331 515.568 63.0653 63.0653 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 162.121 509.058 509.058 512.41 77.4682 77.4682 200.216 +test 162.12 509.057 509.057 512.409 77.464 77.464 200.215 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 503.793 503.793 507.802 90.9507 90.9507 236.791 497.772 +test 503.793 503.793 507.801 90.9461 90.9461 236.79 497.771 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 497.772 501.434 103.286 103.286 271.628 491.328 491.328 +test 497.771 501.434 103.281 103.281 271.627 491.327 491.327 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 493.017 114.183 114.183 304.534 482.301 484.903 484.903 +test 493.016 114.178 114.178 304.533 482.3 484.903 484.903 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 123.288 123.288 335.343 469.102 479.027 479.027 130.203 +test 123.283 123.283 335.342 469.101 479.027 479.027 130.198 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 130.203 363.902 453.303 474.271 474.271 134.544 134.544 +test 130.198 363.901 453.302 474.271 474.271 134.538 134.538 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 390.079 434.852 471.162 471.162 136.026 136.026 413.76 +test 390.079 434.852 471.162 471.162 136.021 136.021 413.759 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 413.76 470.08 470.08 135.606 143.259 410.679 412.491 +test 413.759 470.08 470.08 135.603 143.252 410.678 412.491 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 470.55 471.743 134.199 161.939 402.514 409.024 471.978 +test 470.549 471.744 134.196 161.933 402.512 409.023 471.977 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 475.699 131.838 185.338 391.012 404.631 474.281 480.293 +test 475.699 131.833 185.333 391.011 404.631 474.28 480.293 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 128.5 206.711 377.36 401.638 477.348 484.482 124.161 +test 128.494 206.708 377.359 401.638 477.346 484.483 124.153 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 220.242 362.11 403.187 481.037 487.874 118.797 222.334 +test 220.24 362.11 403.187 481.035 487.874 118.788 222.333 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 345.379 411.477 485.185 490.488 112.393 213.272 326.983 +test 345.379 411.478 485.184 490.488 112.382 213.27 326.983 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 425.667 489.621 492.594 104.944 196.041 306.539 442.774 +test 425.668 489.619 492.594 104.932 196.039 306.54 442.775 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 494.171 494.576 96.461 173.83 283.591 460.017 496.808 +test 494.169 494.576 96.4486 173.828 283.592 460.018 496.808 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 498.67 86.9773 149.075 257.731 475.667 499.536 502.97 +test 498.668 86.9648 149.073 257.733 475.667 499.536 502.967 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 76.5473 123.534 228.713 488.877 502.813 506.937 65.2494 +test 76.5351 123.532 228.714 488.877 502.813 506.935 65.2381 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 98.5021 196.502 499.379 506.489 510.463 53.1853 74.9109 +test 98.4998 196.504 499.379 506.488 510.461 53.1755 74.9087 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 161.286 507.26 510.259 513.459 40.4785 53.3385 123.446 +test 161.288 507.26 510.258 513.457 40.4707 53.3365 123.447 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 512.809 513.741 515.854 27.2718 33.9498 83.5136 516.399 +test 512.809 513.74 515.853 27.2664 33.9483 83.5144 516.398 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 516.555 517.599 13.7228 16.4312 42.1283 518.382 518.384 +test 516.554 517.598 13.72 16.4304 42.1287 518.381 518.383 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 518.66 -0.026685 -0.026685 -0.026685 519.015 519.015 519.015 +test 518.658 -0.026685 -0.026685 -0.026685 519.014 519.014 519.014 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 13.8248 13.8248 40.2379 518.368 518.614 518.614 27.4819 +test 13.8234 13.8234 40.2383 518.367 518.612 518.612 27.479 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 27.4819 80.3178 516.371 517.433 517.433 40.7895 40.7895 +test 27.479 80.3187 516.37 517.432 517.432 40.7852 40.7852 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 120.059 512.871 515.549 515.549 53.5402 53.5402 159.239 +test 120.06 512.87 515.547 515.547 53.5347 53.5347 159.24 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 507.636 513.083 513.083 65.4934 65.4934 197.582 500.401 +test 507.636 513.081 513.081 65.4868 65.4868 197.584 500.402 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 510.206 510.206 76.3747 76.3747 234.755 490.905 507.131 +test 510.204 510.204 76.3672 76.3672 234.757 490.907 507.128 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 507.131 85.8827 85.8827 270.353 478.952 504.101 504.101 +test 507.128 85.8744 85.8744 270.356 478.954 504.098 504.098 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 93.7059 93.7059 303.87 464.489 501.377 501.377 99.5492 +test 93.6972 93.6972 303.873 464.492 501.375 501.375 99.5401 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 99.5492 334.519 447.822 499.211 499.211 103.166 103.166 +test 99.5401 334.522 447.825 499.208 499.208 103.156 103.156 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 360.336 430.548 497.815 497.815 104.391 104.391 373.05 +test 360.338 430.552 497.812 497.812 104.381 104.381 373.051 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 420.708 497.333 497.333 105.039 111.407 371.966 420.301 +test 420.712 497.33 497.33 105.029 111.399 371.968 420.306 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 496.813 497.154 107.179 129.396 368.886 419.112 495.325 +test 496.81 497.151 107.17 129.39 368.887 419.116 495.323 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 496.563 111.317 152.45 364.378 417.195 493.073 495.433 +test 496.56 111.309 152.445 364.379 417.199 493.07 495.431 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 118.036 175.369 359.584 414.559 490.351 493.652 127.694 +test 118.028 175.365 359.584 414.561 490.349 493.651 127.687 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 193.918 356.376 411.08 487.506 491.226 140.197 204.616 +test 193.915 356.376 411.082 487.504 491.226 140.192 204.614 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 356.999 406.465 484.902 488.369 154.922 205.801 362.58 +test 356.998 406.466 484.9 488.369 154.917 205.798 362.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 400.3 482.893 485.509 170.742 198.649 371.898 392.258 +test 400.3 482.892 485.51 170.739 198.645 371.897 392.257 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 481.808 483.197 186.032 186.032 382.464 382.464 481.892 +test 481.807 483.198 186.028 186.028 382.463 382.463 481.892 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 481.892 182.689 182.689 384.626 384.626 481.281 481.281 +test 481.892 182.685 182.685 384.625 384.625 481.282 481.282 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 173.625 173.625 390.401 390.401 479.52 479.52 161.29 +test 173.621 173.621 390.4 390.4 479.52 479.52 161.285 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 161.29 398.107 398.107 476.851 476.851 148.825 148.825 +test 161.285 398.106 398.106 476.851 476.851 148.82 148.82 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 405.8 405.8 473.773 473.773 139.501 139.501 411.579 +test 405.799 405.799 473.773 473.773 139.496 139.496 411.578 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 411.579 471.148 471.148 136.026 136.026 413.76 413.76 +test 411.578 471.148 471.148 136.021 136.021 413.759 413.759 + Phonon Phonon Pseudo Species Species Total Total d d f f +benchmark 470.08 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 +test 470.08 470.08 Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 + p p q q q q q q q q q q +benchmark 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 +test 2.66 2.66 0.0 0.0 0.0 0.042 0.042 0.0 0.083 0.083 0.0 0.125 + 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+benchmark 0.694 0.306 0.5 0.722 0.278 0.5 0.75 0.25 0.5 0.708 0.208 +test 0.694 0.306 0.5 0.722 0.278 0.5 0.75 0.25 0.5 0.708 0.208 + q q q q q q q q q q q +benchmark 0.5 0.667 0.167 0.5 0.625 0.125 0.5 0.583 0.083 0.5 0.542 +test 0.5 0.667 0.167 0.5 0.625 0.125 0.5 0.583 0.083 0.5 0.542 + q q q q s s +benchmark 0.042 0.5 0.5 0.0 1.34 1.34 +test 0.042 0.5 0.5 0.0 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-OTF-1.param .param) 2> test.err.141216.inp=Si2-OTF-1.param >&2 && mv $(basename Si2-OTF-1.param .param).castep test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -323.25802111 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -323.25804178 0.0 0.0 0.0 -0.0 0.0 -0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -323.25802111 0.0 1.0 2.0 -155.7488 Si Si Si +test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-OTF-2.param .param) 2> test.err.141216.inp=Si2-OTF-2.param >&2 && mv $(basename Si2-OTF-2.param .param).castep test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-OTF-2.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -323.25802112 0.0 0.0 -0.0 0.0 0.0 0.0 +test 0.0 0.0 -323.25804178 0.0 0.0 -0.0 -0.0 0.0 0.0 + FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo Species Species +benchmark -323.25802112 0.0 1.0 2.0 -155.7488 Si Si Si +test -323.25804178 0.0 1.0 2.0 -155.7488 Si Si Si + Total Total d d f f p p s s +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 +test 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-1-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-bfgs.param >&2 && mv $(basename TiO2-geom-1-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 + Energy Energy Energy Energy +benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 +test -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 + Energy Force Force Force Force Force Force +benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 +test -2293.67273575 -0.30173 -0.30173 -0.0 0.30173 0.30173 0.0 + Force Force Force Force Force Force Force +benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 +test -0.30173 0.30173 0.0 0.30173 -0.30173 -0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 +test 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 + Force Force Force Force Force Force Force +benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 +test -0.0 -0.29761 -0.29761 0.0 0.29761 -0.29761 0.0 + Force Force Force Force Force Force Force +benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 +test -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 +test 0.0 0.0 0.02029 0.02029 -0.0 -0.02029 -0.02029 + Force Force Force Force Force Force Force +benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 +test 0.0 0.02029 -0.02029 0.0 -0.02029 0.02029 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 +test 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 + Force Force Force Force Force Force Force +benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 +test -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 + Force Force Force Force Force Force Force +benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 +test -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 +test 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 + Force Force Force Force Force Force Force +benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 +test 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress Stress +benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 +test Ti -10.0777 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 +test 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 +test -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 +test -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 -10.0777 + Stress Stress Total Total Total Total Total Total d d d +benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 +test 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 + d d d dEtot/dlogE f f f f f f p p p p +benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 +test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 + p p s s s s s s +benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 +test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-1-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-1-lbfgs.param >&2 && mv $(basename TiO2-geom-1-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-1-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.0007094 + Energy Energy Energy Energy +benchmark -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 +test -2293.30447395 -2293.72447028 -2293.68741325 -2293.65374474 + Energy Force Force Force Force Force Force +benchmark -2293.67273575 -0.30173 -0.30173 0.0 0.30173 0.30173 -0.0 +test -2293.67273575 -0.30173 -0.30173 -0.0 0.30173 0.30173 0.0 + Force Force Force Force Force Force Force +benchmark -0.30173 0.30173 -0.0 0.30173 -0.30173 0.0 0.0 +test -0.30173 0.30173 0.0 0.30173 -0.30173 -0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 +test 0.0 0.0 0.0 0.0 0.0 0.29761 0.29761 + Force Force Force Force Force Force Force +benchmark 0.0 -0.29761 -0.29761 -0.0 0.29761 -0.29761 0.0 +test -0.0 -0.29761 -0.29761 0.0 0.29761 -0.29761 0.0 + Force Force Force Force Force Force Force +benchmark -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 +test -0.29761 0.29761 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.02029 0.02029 0.0 -0.02029 -0.02029 +test 0.0 0.0 0.02029 0.02029 -0.0 -0.02029 -0.02029 + Force Force Force Force Force Force Force +benchmark -0.0 0.02029 -0.02029 -0.0 -0.02029 0.02029 0.0 +test 0.0 0.02029 -0.02029 0.0 -0.02029 0.02029 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 +test 0.0 0.0 0.0 0.0 0.0 0.0 -0.0017 + Force Force Force Force Force Force Force +benchmark -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 +test -0.0017 0.0 0.0017 0.0017 -0.0 -0.0017 0.0017 + Force Force Force Force Force Force Force +benchmark -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 +test -0.0 0.0017 -0.0017 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 +test 0.0 0.0 0.0 -0.0017 -0.0017 0.0 0.0017 + Force Force Force Force Force Force Force +benchmark 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 +test 0.0017 -0.0 -0.0017 0.0017 -0.0 0.0017 -0.0017 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress Stress +benchmark Ti -10.0777 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 +test Ti -10.0777 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 +test 0.0 -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 +test -0.0 -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark -10.0777 0.0 -12.7829 -10.0777 0.0 0.0 -10.0777 +test -10.0777 0.0 -12.7829 -10.0777 0.0 -0.0 -10.0777 + Stress Stress Total Total Total Total Total Total d d d +benchmark 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 +test 0.0 -12.7829 6.61 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 + d d d dEtot/dlogE f f f f f f p p p p +benchmark 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 +test 0.0 2.36 2.36 -22.328614 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 + p p s s s s s s +benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 +test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-2-bfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-bfgs.param >&2 && mv $(basename TiO2-geom-2-bfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-bfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51463319 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2289.51463319 + Energy Force Force Force Force Force Force +benchmark -2293.67273406 -6.31714 -6.31714 -0.0 6.31714 6.31714 0.0 +test -2293.67273406 -6.31714 -6.31714 0.0 6.31714 6.31714 -0.0 + Force Force Force Force Force Force Force +benchmark -6.31714 6.31714 0.0 6.31714 -6.31714 0.0 0.0 +test -6.31714 6.31714 -0.0 6.31714 -6.31714 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 -0.00051 -0.00051 +test 0.0 0.0 0.0 0.0 0.0 -0.00051 -0.00051 + Force Force Force Force Force Force Force +benchmark 0.0 0.00051 0.00051 -0.0 -0.00051 0.00051 0.0 +test -0.0 0.00051 0.00051 0.0 -0.00051 0.00051 -0.0 + Force Force Force Force Force Force Force +benchmark 0.00051 -0.00051 -0.0 0.0 0.0 0.0 0.0 +test 0.00051 -0.00051 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 -0.00051 -0.00051 0.0 0.00051 0.00051 +test 0.0 0.0 -0.00051 -0.00051 -0.0 0.00051 0.00051 + Force Force Force Force Force Force Force +benchmark -0.0 -0.00051 0.00051 0.0 0.00051 -0.00051 -0.0 +test 0.0 -0.00051 0.00051 -0.0 0.00051 -0.00051 0.0 + Force Force Force Force Force Force Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo +benchmark 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O +test 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 -262.9646 O + Pseudo Species Species Species Species Species Species Stress +benchmark Ti O O O O Ti Ti -31.187 +test Ti O O O O Ti Ti -31.187 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -31.187 0.0 -71.7825 -31.187 0.0 +test 0.0 0.0 -31.187 0.0 -71.7825 -31.187 0.0 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 -31.187 0.0 -71.7825 -31.187 0.0 0.0 +test 0.0 -31.187 0.0 -71.7825 -31.187 0.0 0.0 + Stress Stress Stress Total Total Total Total Total Total d +benchmark -31.187 0.0 -71.7825 6.61 6.61 6.61 6.61 2.78 2.78 0.0 +test -31.187 0.0 -71.7825 6.61 6.61 6.61 6.61 2.78 2.78 0.0 + d d d d d f f f f f f p p p p +benchmark 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 +test 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 + p p s s s s s s +benchmark 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 +test 0.25 0.25 1.86 1.86 1.86 1.86 0.17 0.17 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-2-lbfgs.param .param) 2> test.err.141216.inp=TiO2-geom-2-lbfgs.param >&2 && mv $(basename TiO2-geom-2-lbfgs.param .param).castep test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-2-lbfgs.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy Force +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66769243 -0.00061 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -2293.66769243 -0.00061 + Force Force Force Force Force Force Force +benchmark -0.00061 0.0 0.00061 0.00061 -0.0 -0.00061 0.00061 +test -0.00061 0.0 0.00061 0.00061 -0.0 -0.00061 0.00061 + Force Force Force Force Force Force Force +benchmark -0.0 0.00061 -0.00061 0.0 0.0 0.0 0.0 +test 0.0 0.00061 -0.00061 -0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.00061 -0.00061 0.0 0.00061 +test 0.0 0.0 0.0 -0.00061 -0.00061 0.0 0.00061 + Force Force Force Force Force Force Force +benchmark 0.00061 -0.0 -0.00061 0.00061 -0.0 0.00061 -0.00061 +test 0.00061 -0.0 -0.00061 0.00061 0.0 0.00061 -0.00061 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress +benchmark Ti -0.038605 0.0 0.0 -0.038605 0.0 0.05596 +test Ti -0.038604 0.0 0.0 -0.038604 0.0 0.05596 + Stress Stress Stress Stress Stress Stress Total +benchmark -0.038605 0.0 0.0 -0.038605 0.0 0.05596 6.61 +test -0.038604 0.0 0.0 -0.038604 0.0 0.05596 6.61 + Total Total Total Total Total d d d d d d f f +benchmark 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 +test 6.61 6.61 6.61 2.78 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 + f f f f p p p p p p s s s s s +benchmark 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 +test 0.0 0.0 0.0 0.0 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 1.86 1.86 0.17 + s +benchmark 0.17 +test 0.17 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-3-cst-bin.param .param) 2> test.err.141216.inp=TiO2-geom-3-cst-bin.param >&2 && mv $(basename TiO2-geom-3-cst-bin.param .param).castep test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-3-cst-bin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Eigenvalue Eigenvalue +benchmark -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188724 -26.501427 +test -0.61 -0.61 -0.61 -0.61 1.22 1.22 -27.188797 -26.501487 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -25.978406 -25.872518 -15.127621 -14.423902 -13.758976 -13.383824 +test -25.978461 -25.872565 -15.127704 -14.423972 -13.759068 -13.383893 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -13.264562 -12.686415 -12.029939 -11.374908 -11.239109 -10.664205 +test -13.264629 -12.686472 -12.029995 -11.374958 -11.239162 -10.664246 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.620193 -9.939324 -26.574068 -26.220595 -26.113659 -26.047634 +test -10.620232 -9.939362 -26.574132 -26.220654 -26.113714 -26.047684 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -14.228076 -14.146601 -14.138873 -13.706541 -13.438069 -12.650557 +test -14.228149 -14.146685 -14.13896 -13.706614 -13.438129 -12.650607 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -12.323678 -12.026851 -11.700374 -11.190076 -10.874773 -10.245252 +test -12.323746 -12.026901 -11.700425 -11.190125 -10.874814 -10.245297 + Energy Energy Force Force Force Force +benchmark -2289.51727758 -2293.67257822 -6.3141 -6.3141 -0.0 6.3141 +test -2289.51724437 -2293.67273345 -6.31431 -6.31431 0.0 6.31431 + Force Force Force Force Force Force Force +benchmark 6.3141 0.0 -6.3141 6.3141 -0.0 6.3141 -6.3141 +test 6.31431 -0.0 -6.31431 6.31431 -0.0 6.31431 -6.31431 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark -0.00013 -0.00013 0.0 0.00013 0.00013 -0.0 -0.00013 +test -0.00015 -0.00015 0.0 0.00015 0.00015 -0.0 -0.00015 + Force Force Force Force Force Force Force +benchmark 0.00013 -0.0 0.00013 -0.00013 0.0 0.0 0.0 +test 0.00015 -0.0 0.00015 -0.00015 0.0 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 0.0 -0.00013 -0.00013 0.0 +test 0.0 0.0 0.0 0.0 -0.00015 -0.00015 0.0 + Force Force Force Force Force Force Force +benchmark 0.00013 0.00013 -0.0 -0.00013 0.00013 -0.0 0.00013 +test 0.00015 0.00015 -0.0 -0.00015 0.00015 -0.0 0.00015 + Force Force Force Force Force Force Force +benchmark -0.00013 0.0 0.0 0.0 0.0 0.0 0.0 +test -0.00015 0.0 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Identity_Diff Ion Ion Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 +test 0.0 0.0 0.0 1.0 2.0 3.0 4.0 1.0 2.0 -428.252 + PS_Energy Pseudo Pseudo Species Species Species Species Species +benchmark -262.9646 O Ti O O O O Ti +test -262.9646 O Ti O O O O Ti + Species Stress Stress Stress Stress Stress Stress Stress +benchmark Ti -31.1622 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 +test Ti -31.1679 0.0 0.0 -31.1679 0.0 -71.7362 -31.1679 + Stress Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -31.1622 0.0 -71.7248 -31.1622 0.0 +test 0.0 0.0 -31.1679 0.0 -71.7362 -31.1679 0.0 + Stress Stress Stress Stress Total Total Total Total Total +benchmark 0.0 -31.1622 0.0 -71.7248 6.61 6.61 6.61 6.61 2.78 +test 0.0 -31.1679 0.0 -71.7362 6.61 6.61 6.61 6.61 2.78 + Total d d d d d d f f f f f f k +benchmark 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 +test 2.78 0.0 0.0 0.0 0.0 2.36 2.36 0.0 0.0 0.0 0.0 0.0 0.0 -0.25 + k k k k k p p p p p p s s +benchmark -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 +test -0.25 0.0 0.25 -0.25 0.333 4.75 4.75 4.75 4.75 0.25 0.25 1.86 1.86 + s s s s +benchmark 1.86 1.86 0.17 0.17 +test 1.86 1.86 0.17 0.17 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename TiO2-geom-4-reuse.param .param) 2> test.err.141216.inp=TiO2-geom-4-reuse.param >&2 && mv $(basename TiO2-geom-4-reuse.param .param).castep test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=TiO2-geom-4-reuse.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation. +Passed. + Charge Charge Charge Charge Charge Charge Energy Force +benchmark -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602549 0.05955 +test -0.6 -0.6 -0.6 -0.6 1.2 1.2 -2296.09602517 0.05974 + Force Force Force Force Force Force Force +benchmark 0.05955 -0.0 -0.05955 -0.05955 0.0 0.05955 -0.05955 +test 0.05974 0.0 -0.05974 -0.05974 0.0 0.05974 -0.05974 + Force Force Force Force Force Force Force +benchmark -0.0 -0.05955 0.05955 0.0 0.0 0.0 0.0 +test -0.0 -0.05974 0.05974 0.0 0.0 0.0 0.0 + Force Force Force FreeEnergy Identity_Diff Identity_Diff +benchmark 0.0 0.0 0.0 -2296.09602549 0.0 0.0 +test 0.0 0.0 0.0 -2296.09602517 0.0 0.0 + Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy Pseudo Pseudo Species +benchmark 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O +test 1.0 2.0 3.0 4.0 1.0 2.0 -428.6367 -262.9835 O Ti O + Species Species Species Species Species Total Total Total Total Total +benchmark O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 +test O O O Ti Ti 6.6 6.6 6.6 6.6 2.8 + Total d d d d d d f f f f f f p p +benchmark 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 +test 2.8 0.0 0.0 0.0 0.0 2.42 2.42 0.0 0.0 0.0 0.0 0.0 0.0 4.74 4.74 + p p p p s s s s s s +benchmark 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 +test 4.74 4.74 0.1 0.1 1.86 1.86 1.86 1.86 0.28 0.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-3.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-3.1.param >&2 && mv $(basename Si2-phonon-cont-from-3.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-3.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 +test -1.01585 0.0 0.0 0.0 -1.01585 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 +test 0.0 -1.01585 -1.01585 0.0 0.0 0.0 -1.01585 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01585 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 +test -0.026685 66.909 523.058 523.058 523.058 151.956 151.956 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.931 416.931 466.401 466.401 106.508 106.508 380.478 +test 416.931 416.931 466.401 466.401 106.508 106.508 380.478 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.054 499.774 499.774 210.227 210.227 360.175 360.175 +test 416.054 499.774 499.774 210.227 210.227 360.175 360.175 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.736 468.736 Si Si Si Si Si 4.0 4.0 +test 468.736 468.736 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-4.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-4.1.param >&2 && mv $(basename Si2-phonon-cont-from-4.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-4.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born Born +benchmark -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 +test -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 0.0 + Born Born Born Born Born Born Born Born +benchmark -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 +test -1.0158 -1.0158 0.0 0.0 0.0 -1.0158 0.0 0.0 + Born Born Charge Charge Force Force Force Force Force Force +benchmark 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 -1.0158 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 +test 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 -0.026685 66.9068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 523.051 523.051 523.051 151.996 151.996 416.927 416.927 +test 523.051 523.051 523.051 151.996 151.996 416.927 416.927 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 466.38 466.38 106.293 106.293 380.395 416.236 499.767 +test 466.38 466.38 106.293 106.293 380.395 416.236 499.767 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 499.767 210.26 210.26 360.167 360.167 468.719 468.719 +test 499.767 210.26 210.26 360.167 360.167 468.719 468.719 + Pseudo Species Species Species Species Total Total d d f f ir +benchmark Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 +test Si Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir p p q q q q q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 +test 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.5 + q q q q s s +benchmark 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-5.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.0.param >&2 && mv $(basename Si2-phonon-cont-from-5.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 +test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 +test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 +test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 +test 468.755 468.755 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-5.5.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-5.5.param >&2 && mv $(basename Si2-phonon-cont-from-5.5.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-5.5.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 +test -0.026685 66.9637 523.064 523.064 523.064 151.953 151.953 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.408 466.408 106.537 106.537 380.5 +test 416.934 416.934 466.408 466.408 106.537 106.537 380.5 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.09 499.754 499.754 210.217 210.217 360.171 360.171 +test 416.09 499.754 499.754 210.217 210.217 360.171 360.171 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.755 468.755 Si Si Si Si Si 4.0 4.0 +test 468.755 468.755 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-6.0.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.0.param >&2 && mv $(basename Si2-phonon-cont-from-6.0.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 +test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 +test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 +test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 +test 468.749 468.749 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-cont-from-6.1.param .param) 2> test.err.141216.inp=Si2-phonon-cont-from-6.1.param >&2 && mv $(basename Si2-phonon-cont-from-6.1.param .param).castep test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-cont-from-6.1.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Continuation-Oldversion. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Force Force Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 0.0 0.0 0.0 + Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy Phonon +benchmark 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 +test 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 +test -0.026685 66.9637 523.065 523.065 523.065 151.995 151.995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.934 416.934 466.394 466.394 106.516 106.516 380.503 +test 416.934 416.934 466.394 466.394 106.516 106.516 380.503 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 416.063 499.769 499.769 210.209 210.209 360.184 360.184 +test 416.063 499.769 499.769 210.209 210.209 360.184 360.184 + Phonon Phonon Pseudo Species Species Species Species Total Total +benchmark 468.749 468.749 Si Si Si Si Si 4.0 4.0 +test 468.749 468.749 Si Si Si Si Si 4.0 4.0 + d d f f ir ir ir ir ir ir p p q q q q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 0.5 + q q q q q q q q s s +benchmark 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename test.param .param) -dryrun 2> test.err.141216.inp=test.param.args=-dryrun >&2 && mv $(basename test.param .param).castep test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -102.1518 Si +test 0.0 -102.1518 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename test2.param .param) -dryrun 2> test.err.141216.inp=test2.param.args=-dryrun >&2 && mv $(basename test2.param .param).castep test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -102.1518 Si +test 0.0 -102.1518 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename test2b.param .param) -dryrun 2> test.err.141216.inp=test2b.param.args=-dryrun >&2 && mv $(basename test2b.param .param).castep test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=test2b.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Inputs. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -102.1518 Si +test 0.0 -102.1518 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-bandpar.param .param) 2> test.err.141216.inp=Si2-bandpar.param >&2 && mv $(basename Si2-bandpar.param .param).castep test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-bandpar.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. +Passed. + Energy Force Force Force Force Force Force Identity_Diff +benchmark -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -215.12804997 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + PS_Energy Pseudo +benchmark -101.58 Si +test -101.58 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-bandpar-allbands.param .param) 2> test.err.141216.inp=Si8-bandpar-allbands.param >&2 && mv $(basename Si8-bandpar-allbands.param .param).castep test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-bandpar-allbands.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Misc/Parallel. +Passed. + Energy Force Force Force Force Force Force Force Force Force +benchmark -864.3948225 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test -864.39482271 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 + Force Force Force Force Force Force Force Force Force Force Force +benchmark 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 +test -0.0 0.0 0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 0.0 + Force Force Force Force Identity_Diff PS_Energy Pseudo +benchmark -0.0 -0.0 0.0 0.0 0.0 -102.1063 Si +test 0.0 -0.0 0.0 0.0 0.0 -102.1063 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Al_PhonDOS.param .param) 2> test.err.141216.inp=Al_PhonDOS.param >&2 && mv $(basename Al_PhonDOS.param .param).castep test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Al-supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Al-supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al_PhonDOS.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Al-supercell. +Passed. + Energy Force Force Force FreeEnergy Identity_Diff PS_Energy +benchmark -56.34315102 0.0 0.0 0.0 -56.34611062 0.0 -52.2584 +test -56.34315101 0.0 0.0 0.0 -56.34611061 0.0 -52.2584 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 133.545 133.545 317.514 138.121 142.562 306.947 147.821 +test 133.541 133.541 317.512 138.116 142.558 306.944 147.815 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 167.595 288.205 158.98 184.17 275.022 168.111 178.694 +test 167.591 288.202 158.973 184.165 275.02 168.103 178.687 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 279.879 172.808 172.808 288.421 171.96 184.532 288.054 +test 279.877 172.799 172.799 288.418 171.952 184.524 288.051 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 165.762 207.112 279.356 155.717 211.242 280.908 144.594 +test 165.754 207.105 279.353 155.71 211.237 280.904 144.588 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 184.331 300.027 136.075 151.474 315.007 123.883 150.006 +test 184.327 300.024 136.071 151.47 315.005 123.878 150.002 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 298.643 128.406 167.87 281.58 145.01 181.155 267.409 +test 298.641 128.401 167.866 281.577 145.004 181.15 267.406 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 161.367 178.632 269.88 174.973 187.443 283.493 173.382 +test 161.36 178.625 269.878 174.965 187.436 283.491 173.374 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 211.34 276.456 163.572 230.632 268.485 150.805 210.107 +test 211.334 276.453 163.565 230.628 268.481 150.798 210.103 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 285.633 140.687 174.376 302.339 114.124 184.171 268.227 +test 285.629 140.682 174.372 302.336 114.119 184.167 268.225 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 122.679 190.403 260.972 166.92 202.245 275.807 178.38 +test 122.674 190.399 260.969 166.913 202.239 275.804 178.373 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 220.077 268.208 177.931 242.709 252.965 165.82 228.62 +test 220.072 268.205 177.923 242.704 252.961 165.813 228.616 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 267.257 153.257 198.37 283.399 132.728 191.162 292.371 +test 267.254 153.251 198.366 283.396 132.723 191.158 292.368 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 138.944 209.956 276.106 155.895 210.767 269.874 130.256 +test 138.938 209.952 276.103 155.889 210.762 269.871 130.25 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 221.474 268.863 122.726 122.726 291.791 124.64 129.814 +test 221.471 268.86 122.722 122.722 291.789 124.637 129.81 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 275.095 141.945 145.808 257.507 154.614 159.752 254.779 +test 275.092 141.94 145.804 257.505 154.608 159.747 254.778 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 164.103 164.103 268.26 157.564 238.906 265.41 145.432 +test 164.096 164.096 268.258 157.556 238.901 265.407 145.426 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 230.237 273.707 102.836 137.995 259.565 109.017 152.321 +test 230.233 273.703 102.832 137.991 259.563 109.013 152.317 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 243.245 132.841 158.309 240.859 152.733 242.799 260.402 +test 243.243 132.836 158.304 240.857 152.726 242.795 260.398 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 92.6707 159.183 235.177 101.965 101.965 242.429 100.742 +test 92.6666 159.18 235.175 101.961 101.961 242.427 100.739 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 112.008 222.368 125.31 127.828 212.22 143.439 143.439 +test 112.005 222.367 125.306 127.824 212.219 143.434 143.434 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 227.29 75.6045 116.03 202.275 90.1661 124.843 195.497 +test 227.289 75.6014 116.027 202.274 90.1628 124.84 195.496 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 72.9425 72.9425 173.426 76.7941 86.759 154.382 107.866 +test 72.9402 72.9402 173.425 76.7919 86.7564 154.381 107.862 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.866 165.962 48.0873 83.2479 137.173 38.011 38.011 +test 107.862 165.961 48.0853 83.2459 137.172 38.0097 38.0097 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 90.374 58.2135 58.2135 87.7998 -0.027226 -0.027226 -0.027226 +test 90.3733 58.2119 58.2119 87.7994 -0.027226 -0.027226 -0.027226 + Pseudo q q q q q q q q q +benchmark Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 +test Al 0.455 0.455 0.455 0.455 0.455 0.364 0.455 0.455 0.273 + q q q q q q q q q q +benchmark 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 +test 0.455 0.455 0.182 0.455 0.455 0.091 0.455 0.455 0.0 0.455 + q q q q q q q q q q +benchmark 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 +test 0.455 -0.091 0.455 0.455 -0.182 0.455 0.455 -0.273 0.455 0.455 + q q q q q q q q q q +benchmark -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 +test -0.364 0.455 0.455 -0.455 0.455 0.364 0.364 0.455 0.364 0.273 + q q q q q q q q q q +benchmark 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 +test 0.455 0.364 0.182 0.455 0.364 0.091 0.455 0.364 -0.091 0.455 + q q q q q q q q q q +benchmark 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 +test 0.364 -0.182 0.455 0.364 -0.273 0.455 0.364 -0.364 0.455 0.364 + q q q q q q q q q q +benchmark -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 +test -0.455 0.455 0.273 0.273 0.455 0.273 0.182 0.455 0.273 -0.091 + q q q q q q q q q q +benchmark 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 +test 0.455 0.273 -0.182 0.455 0.273 -0.273 0.455 0.273 -0.364 0.455 + q q q q q q q q q q +benchmark 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 +test 0.273 -0.455 0.455 -0.182 -0.182 0.455 -0.182 -0.273 0.455 -0.182 + q q q q q q q q q q +benchmark -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 +test -0.364 0.455 -0.273 -0.273 0.364 0.364 0.364 0.364 0.364 0.273 + q q q q q q q q q q +benchmark 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 +test 0.364 0.364 0.182 0.364 0.364 0.091 0.364 0.364 0.0 0.364 + q q q q q q q q q q +benchmark 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 +test 0.364 -0.273 0.364 0.364 -0.364 0.364 0.273 0.273 0.364 0.273 + q q q q q q q q q q +benchmark 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 +test 0.182 0.364 0.273 0.091 0.364 0.273 -0.364 0.364 0.182 0.182 + q q q q q q q q q q +benchmark 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 +test 0.273 0.273 0.273 0.273 0.273 0.182 0.273 0.273 0.091 0.273 + q q q q q q q q q q +benchmark 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 +test 0.273 0.0 0.273 0.182 0.182 0.273 0.182 0.091 0.182 0.182 + q q q q q q q q q q +benchmark 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 +test 0.182 0.182 0.182 0.091 0.182 0.182 0.0 0.182 0.091 0.091 + q q q q q q q q q +benchmark 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 +test 0.091 0.091 0.091 0.091 0.091 0.0 0.0 0.0 0.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BC2N-Pmm2-Raman.param .param) 2> test.err.141216.inp=BC2N-Pmm2-Raman.param >&2 && mv $(basename BC2N-Pmm2-Raman.param .param).castep test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/BC2N-Raman + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/BC2N-Raman. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BC2N-Pmm2-Raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/BC2N-Raman. +Passed. + Born Born Born Born Born Born Born +benchmark 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 +test 1.10729 0.0 0.0 0.0 1.29414 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 +test 0.0 1.34899 1.4083 0.0 0.0 0.0 1.02891 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 +test 0.0 0.0 0.0 1.01683 -0.99397 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 +test 0.0 -0.70327 0.0 0.0 0.0 -0.87552 -1.52161 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 +test 0.0 0.0 0.0 -1.61978 0.0 0.0 0.0 + Born Charge Charge Charge Charge Energy Force Force +benchmark -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 +test -1.4903 0.45 0.19 -0.28 -0.36 -660.68057738 0.0 0.0 + Force Force Force Force Force Force Force +benchmark 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 +test 0.00092 0.0 0.0 0.00081 0.0 0.0 3e-05 + Force Force Force Identity_Diff Identity_Diff Identity_Diff +benchmark 0.0 0.0 -0.00176 0.0 0.0 0.0 +test 0.0 0.0 -0.00176 0.0 0.0 0.0 + Ion Ion Ion Ion Ion Ion Ion Ion PS_Energy PS_Energy PS_Energy +benchmark 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 +test 1.0 1.0 2.0 1.0 1.0 1.0 2.0 1.0 -70.1517 -145.2891 -260.5166 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.049572 -0.04047 -0.028618 711.648 716.049 746.86 952.537 +test -0.049572 -0.04047 -0.028618 711.647 716.049 746.86 952.537 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 +test 1135.45 1161.62 1179.35 1201.69 1290.77 -0.049572 -0.04047 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 0.461853 711.648 716.049 746.86 952.537 1156.02 1161.62 +test 0.461827 711.647 716.049 746.86 952.537 1156.02 1161.62 + Phonon Phonon Phonon Pseudo Pseudo Pseudo Raman Raman +benchmark 1179.35 1204.94 1362.22 B C N 0.0 0.0 +test 1179.35 1204.94 1362.22 B C N 0.0 0.0 + Raman Raman Raman Raman Raman Raman Raman +benchmark 0.0 20.9889 1.72378 1.50062 0.0154863 19.8209 0.0199432 +test 0.0 21.0163 1.72483 1.55762 0.0 19.8199 0.0 + Raman Raman Raman Species Species Species Species Species +benchmark 16.182 1.84546 54.5364 B C C N B +test 16.029 1.84357 54.5857 B C C N B + Species Species Species Total Total Total Total d d d d f +benchmark C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 +test C C N 2.55 3.81 4.28 5.36 0.0 0.0 0.0 0.0 0.0 + f f f ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.48448 0.04014 0.710538 +test 0.0 0.0 0.0 0.0 0.0 0.0 4.48447 0.04014 0.710552 + ir ir ir ir ir ir ir +benchmark 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 +test 2.70787 3.34809 8.13112 6.94243 0.453033 7.19898 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 4.48448 0.04014 0.710538 2.70787 1.25534 +test 0.0 0.0 4.48447 0.04014 0.710552 2.70787 1.25534 + ir ir ir ir p p p p q q q +benchmark 8.13112 6.94243 0.262452 9.48231 1.95 2.72 3.19 3.88 0.0 0.0 0.0 +test 8.13112 6.94243 0.262453 9.4823 1.95 2.72 3.19 3.88 0.0 0.0 0.0 + q q q s s s s +benchmark 0.0 0.0 0.0 0.6 1.09 1.1 1.48 +test 0.0 0.0 0.0 0.6 1.09 1.1 1.48 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename CV-PhonDOS-111.param .param) 2> test.err.141216.inp=CV-PhonDOS-111.param >&2 && mv $(basename CV-PhonDOS-111.param .param).castep test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/CV-realspace + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/CV-realspace. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=CV-PhonDOS-111.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/CV-realspace. +Passed. + Energy Force Force Force Force Force Force FreeEnergy +benchmark -315.23938491 0.0 0.0 0.0 0.0 0.0 0.0 -315.25220721 +test -315.2393857 0.0 0.0 0.0 0.0 0.0 0.0 -315.252208 + Identity_Diff Identity_Diff PS_Energy PS_Energy Phonon Phonon +benchmark 0.0 0.0 -144.3307 -153.6437 -5199.07 -5199.07 +test 0.0 0.0 -144.3307 -153.6437 -5199.11 -5199.11 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -5199.07 -1885.92 -1885.92 -1885.92 -4989.22 -4989.22 -4989.22 +test -5199.11 -1885.82 -1885.82 -1885.82 -4989.27 -4989.27 -4989.27 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2386.36 -2386.36 -2386.36 -5153.38 -5153.38 -5153.38 -2007.42 +test -2386.28 -2386.28 -2386.28 -5153.43 -5153.43 -5153.43 -2007.31 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2007.42 -2007.42 -5056.52 -5056.52 -5056.52 -2240.25 -2240.25 +test -2007.31 -2007.31 -5056.56 -5056.56 -5056.56 -2240.16 -2240.16 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2240.25 -5054.44 -5054.44 -5054.44 -2244.93 -2244.93 -2244.93 +test -2240.16 -5054.48 -5054.48 -5054.48 -2244.85 -2244.85 -2244.85 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -4998.02 -4998.02 -4998.02 -2367.89 -2367.89 -2367.89 -5322.97 +test -4998.05 -4998.05 -4998.05 -2367.82 -2367.82 -2367.82 -5322.98 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -5322.97 -5322.97 -1501.01 -1501.01 -1501.01 -5470.05 -5470.05 +test -5322.98 -5322.98 -1500.98 -1500.98 -1500.98 -5470.07 -5470.07 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -5470.05 -815.831 -815.831 -815.831 -5000.23 -5000.23 -5000.23 +test -5470.07 -815.74 -815.74 -815.74 -5000.28 -5000.28 -5000.28 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -2363.2 -2363.2 -2363.2 -5093.55 -5093.55 -5093.55 -2154.71 +test -2363.11 -2363.11 -2363.11 -5093.6 -5093.6 -5093.6 -2154.61 + Phonon Phonon Pseudo Pseudo q q q q q +benchmark -2154.71 -2154.71 C V -0.375 -0.125 -0.125 -0.375 0.375 +test -2154.61 -2154.61 C V -0.375 -0.125 -0.125 -0.375 0.375 + q q q q q q q q q q +benchmark 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 +test 0.375 -0.125 -0.375 -0.375 -0.125 0.375 0.375 0.125 -0.375 -0.125 + q q q q q q q q q q +benchmark 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 +test 0.125 -0.375 0.125 0.125 -0.125 -0.125 0.125 0.125 0.125 0.375 + q q q q q +benchmark 0.125 -0.375 0.375 0.375 0.375 +test 0.125 -0.375 0.375 0.375 0.375 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fe-sc-small.param .param) 2> test.err.141216.inp=Fe-sc-small.param >&2 && mv $(basename Fe-sc-small.param .param).castep test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Fe-supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Fe-supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-sc-small.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Fe-supercell. +Passed. + AbsSpin AbsSpin AbsSpin AbsSpin Charge Energy Energy +benchmark 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 +test 2.45859 4.95315 4.9531 4.9531 0.0 -866.05470161 -1732.14794576 + Energy Energy Force Force Force Force +benchmark -1732.14781864 -1732.14781864 0.04481 0.0 0.0 -0.04481 +test -1732.14781864 -1732.14781864 0.04481 0.0 0.0 -0.04481 + Force Force Force Force Force Force Force +benchmark -0.0 -0.0 -0.04481 0.0 0.0 0.04481 -0.0 +test 0.0 0.0 -0.04481 0.0 0.0 0.04481 0.0 + Force Force Force Force Force Force Force +benchmark -0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 +test -866.16715849 -1732.38582203 -1732.38570484 -1732.38570484 + Identity_Diff Ion PS_Energy Phonon Phonon Phonon Phonon +benchmark 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 +test 0.0 1.0 -856.6553 -0.018924 -0.018924 -0.018924 74.328 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 74.328 74.328 143.591 143.591 143.591 203.068 203.068 +test 74.328 74.328 143.591 143.591 143.591 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 248.706 248.706 248.706 277.396 277.396 277.396 +test 203.068 248.706 248.706 248.706 277.396 277.396 277.396 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 287.181 287.181 287.181 276.966 276.966 276.966 251.141 +test 287.181 287.181 287.181 276.966 276.966 276.966 251.141 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 251.141 251.141 222.735 222.735 222.735 206.042 206.042 +test 251.141 251.141 222.735 222.735 222.735 206.042 206.042 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 206.042 203.068 203.068 203.068 200.049 200.049 200.049 +test 206.042 203.068 203.068 203.068 200.049 200.049 200.049 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 +test 181.28 181.28 181.28 139.289 139.289 139.289 75.9163 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 +test 75.9163 75.9163 -0.018924 -0.018924 -0.018924 77.7107 77.7107 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 +test 77.7107 143.591 143.591 143.591 187.61 187.61 187.61 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 +test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 +test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 203.068 203.068 203.068 203.068 203.068 203.068 203.068 +test 203.068 203.068 203.068 203.068 203.068 203.068 203.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 217.429 217.429 217.429 248.706 248.706 248.706 276.467 +test 217.429 217.429 217.429 248.706 248.706 248.706 276.467 + Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark 276.467 276.467 287.181 287.181 287.181 Fe Fe +test 276.467 276.467 287.181 287.181 287.181 Fe Fe + Spin Spin Spin Spin Spin Total d f p q +benchmark 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 +test 2.30008 4.65058 4.65054 4.65054 2.3 8.0 6.63 0.0 0.72 0.0 + q q q q q q q q q q +benchmark 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 +test 0.0 0.0 -0.083 0.083 0.083 -0.167 0.167 0.167 -0.25 0.25 + q q q q q q q q q q +benchmark 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 +test 0.25 -0.333 0.333 0.333 -0.417 0.417 0.417 -0.5 0.5 0.5 + q q q q q q q q q q +benchmark -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 +test -0.35 0.45 0.45 -0.2 0.4 0.4 -0.05 0.35 0.35 0.1 + q q q q q q q q q q +benchmark 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 +test 0.3 0.3 0.25 0.25 0.25 0.2 0.2 0.2 0.15 0.15 + q q q q q q q q q q +benchmark 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 +test 0.15 0.1 0.1 0.1 0.05 0.05 0.05 0.0 0.0 0.0 + q q q q q q q q q q +benchmark 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 +test 0.125 0.0 0.0 0.25 0.0 0.0 0.375 0.0 0.0 0.5 + q q q q q q q q q q +benchmark 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 +test 0.0 0.0 0.417 0.083 0.083 0.333 0.167 0.167 0.25 0.25 + q q q q q q q q q q +benchmark 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 +test 0.25 0.333 0.167 0.167 0.417 0.083 0.083 0.5 0.0 0.0 + q q q q q q q q q q +benchmark 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 +test 0.5 -0.125 0.125 0.5 -0.25 0.25 0.5 -0.375 0.375 0.5 + q q s +benchmark -0.5 0.5 0.65 +test -0.5 0.5 0.65 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename h2o-vib-rb.param .param) 2> test.err.141216.inp=h2o-vib-rb.param >&2 && mv $(basename h2o-vib-rb.param .param).castep test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/H2O-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/H2O-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=h2o-vib-rb.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/H2O-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 0.11577 -0.2679 0.0 -0.09504 0.01181 0.0 -0.0 +test 0.11577 -0.2679 0.0 -0.09504 0.01181 0.0 -0.0 + Born Born Born Born Born Born Born +benchmark -0.0 0.3362 0.11577 0.2679 -0.0 0.09504 0.01181 +test -0.0 0.3362 0.11577 0.2679 -0.0 0.09504 0.01181 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 -0.0 0.3362 -0.5322 -0.0 -0.0 +test 0.0 0.0 -0.0 0.3362 -0.5322 -0.0 -0.0 + Born Born Born Born Born Born Charge Charge +benchmark -0.0 -0.56691 -0.0 -0.0 0.0 -2.27609 0.56 0.56 +test -0.0 -0.56691 -0.0 -0.0 0.0 -2.27609 0.56 0.56 + Charge Energy Force Force Force Force Force +benchmark -1.12 -461.03685123 -0.00068 -0.00032 0.0 0.00067 -0.00032 +test -1.12 -461.03685123 -0.00067 -0.00032 0.0 0.00067 -0.00032 + Force Force Force Force Identity_Diff Identity_Diff Ion +benchmark -0.0 0.0 0.00064 0.0 0.0 0.0 1.0 +test 0.0 -0.0 0.00064 -0.0 0.0 0.0 1.0 + Ion Ion Ion Ion Ion PS_Energy PS_Energy Permittivity Permittivity +benchmark 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 -0.0 +test 2.0 1.0 1.0 2.0 1.0 -12.1091 -422.6406 1.35601 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 1.35632 0.0 -0.0 -0.0 +test -0.0 1.35632 0.0 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 1.53512 0.0 0.0 1.55864 0.0 +test 1.53512 0.0 0.0 1.55864 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 0.0 2.2195 -0.0 0.0 +test -0.0 0.0 2.2195 -0.0 0.0 + Permittivity Phonon Phonon Phonon Phonon Phonon +benchmark 2.2195 -515.512 -444.762 -166.251 42.631 52.0553 +test 2.2195 -515.513 -444.763 -166.25 42.6255 52.0535 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 94.1429 1600.83 3716.42 3813.47 -515.512 -473.288 -169.31 +test 94.1402 1600.83 3716.42 3813.47 -515.513 -473.287 -169.31 + Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.060493 -0.057888 -0.038184 1599.09 3716.04 3812.85 +test -0.060493 -0.057888 -0.038185 1599.09 3716.04 3812.85 + Polarisability Polarisability Polarisability Polarisability +benchmark 2.00792 -0.0 -0.0 2.00966 +test 2.00792 0.0 -0.0 2.00966 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 -0.0 -0.0 3.01808 +test 0.0 -0.0 0.0 3.01808 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.15074 0.0 +test 0.0 0.0 3.15074 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark -0.0 0.0 6.87802 -0.0 +test -0.0 0.0 6.87802 -0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 6.87802 H O H H O +test 0.0 6.87802 H O H H O + Species Species Species Total Total Total d d d f f f +benchmark H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 +test H H O 0.44 0.44 7.12 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.683436 + ir ir ir ir ir ir ir +benchmark 0.694345 0.149186 0.0 0.0 0.0 0.0 0.0 +test 0.694344 0.149186 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir p p p q q q q q +benchmark 0.0 0.684672 0.695214 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.684672 0.695212 0.149123 0.0 0.0 5.23 0.0 0.0 0.0 0.0 0.0 + q s s s +benchmark 0.0 0.44 0.44 1.89 +test 0.0 0.44 0.44 1.89 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename He-fcc-Phon.param .param) 2> test.err.141216.inp=He-fcc-Phon.param >&2 && mv $(basename He-fcc-Phon.param .param).castep test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/He-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/He-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-fcc-Phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/He-phonon. +Passed. + Born Born Born Born Born Born Born Born +benchmark 0.00873 0.0 0.0 0.0 0.00873 0.0 0.0 0.0 +test 0.00873 0.0 0.0 0.0 0.00873 0.0 0.0 0.0 + Born Charge Energy Force Force Force Identity_Diff Ion Ion +benchmark 0.00873 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 +test 0.00873 -0.0 -77.79676397 0.0 0.0 0.0 0.0 1.0 1.0 + PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -77.7855 -12.2652 -12.2652 -9.9385 95.4179 95.4179 159.45 +test -77.7855 -12.2652 -12.2652 -9.93849 95.4179 95.4179 159.45 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark 58.8133 58.8133 161.32 95.4597 131.162 131.162 He He +test 58.8133 58.8133 161.32 95.4597 131.162 131.162 He He + Species Total d f ir ir ir p q q q q q q +benchmark He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 +test He 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 + q q q q q q s +benchmark 0.5 0.5 0.5 0.5 0.75 0.25 2.0 +test 0.5 0.5 0.5 0.5 0.75 0.25 2.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename MgCl2-phonon.param .param) 2> test.err.141216.inp=MgCl2-phonon.param >&2 && mv $(basename MgCl2-phonon.param .param).castep test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/MgCl2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/MgCl2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=MgCl2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/MgCl2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 2.26574 -0.0 0.0 0.0 2.26574 0.0 0.0 +test 2.26574 0.0 0.0 0.0 2.26574 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.41338 -2.08459 0.0 0.0 -0.0 -2.08459 +test 0.0 1.41338 -2.08459 0.0 0.0 0.0 -2.08459 + Born Born Born Born Born Born Born +benchmark 0.0 0.0 0.0 -0.6729 -2.08459 0.0 0.0 +test 0.0 0.0 0.0 -0.6729 -2.08459 0.0 0.0 + Born Born Born Born Born Born Charge Charge +benchmark -0.0 -2.08459 0.0 0.0 0.0 -0.6729 1.04 -0.52 +test 0.0 -2.08459 0.0 0.0 0.0 -0.6729 1.04 -0.52 + Charge Energy Force Force Force Force Force +benchmark -0.52 -856.57817611 0.0 0.0 0.0 0.0 0.0 +test -0.52 -856.57817611 0.0 0.0 0.0 -0.0 0.0 + Force Force Force Force Identity_Diff Identity_Diff Ion +benchmark -0.01685 -0.0 -0.0 0.01685 0.0 0.0 1.0 +test -0.01685 0.0 -0.0 0.01685 0.0 0.0 1.0 + Ion Ion Ion Ion Ion PS_Energy PS_Energy Phonon Phonon Phonon +benchmark 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.501 -32.501 26.5289 +test 1.0 2.0 1.0 1.0 2.0 -408.8695 -28.3323 -32.5015 -32.5015 26.524 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 156.691 156.691 227.79 246.065 246.065 337.258 -32.501 +test 156.69 156.69 227.791 246.065 246.065 337.258 -32.5015 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -32.501 26.7702 156.691 156.691 227.79 246.065 246.065 +test -32.5015 26.7653 156.69 156.69 227.791 246.065 246.065 + Phonon Pseudo Pseudo Species Species Species Species Species Species +benchmark 380.074 Cl Mg Mg Cl Cl Mg Cl Cl +test 380.074 Cl Mg Mg Cl Cl Mg Cl Cl + Total Total Total d d d f f f ir ir ir +benchmark 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.96 7.52 7.52 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 9.58089 9.58089 2.4842 0.0 0.0 +test 0.0 0.0 0.0 9.58088 9.58088 2.4842 0.0 0.0 + ir ir ir ir ir ir ir p p p +benchmark 0.0 0.0 0.0 0.0 9.58089 9.58089 2.4847 0.6 5.59 5.59 +test 0.0 0.0 0.0 0.0 9.58088 9.58088 2.48471 0.6 5.59 5.59 + q q q q q q s s s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.36 1.94 1.94 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename NaI-O1-1114-PhonDisp.param .param) 2> test.err.141216.inp=NaI-O1-1114-PhonDisp.param >&2 && mv $(basename NaI-O1-1114-PhonDisp.param .param).castep test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/NaI-Supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/NaI-Supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NaI-O1-1114-PhonDisp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/NaI-Supercell. +Passed. + Born Born Born Born Born Born Born +benchmark 1.19445 0.0 0.0 0.0 1.19445 0.0 0.0 +test 1.19445 0.0 0.0 0.0 1.19445 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.19445 -1.19445 0.0 0.0 0.0 -1.19445 +test 0.0 1.19445 -1.19445 0.0 0.0 0.0 -1.19445 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.19445 0.19 -0.19 -319.13888532 0.0 +test 0.0 0.0 0.0 -1.19445 0.19 -0.19 -319.13888532 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Phonon Phonon Phonon Phonon +benchmark 1.0 -307.9263 -5.0112 -0.016335 -0.016335 -0.015452 103.102 +test 1.0 -307.9263 -5.0112 -0.016335 -0.016335 -0.016133 103.109 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 103.102 165.813 3.07336 3.07336 7.26305 103.125 103.125 +test 103.109 165.818 3.07114 3.07114 7.26344 103.132 103.132 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 165.443 6.13056 6.13056 14.4662 103.193 103.193 164.379 +test 165.447 6.12614 6.12614 14.4669 103.2 103.2 164.384 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 9.15527 9.15527 21.549 103.304 103.304 162.624 12.1312 +test 9.14866 9.14866 21.5501 103.312 103.312 162.628 12.1225 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 12.1312 28.4506 103.458 103.458 160.204 15.042 15.042 +test 12.1225 28.4519 103.465 103.465 160.208 15.0312 15.0312 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 35.108 103.65 103.65 157.157 17.8712 17.8712 41.456 +test 35.1096 103.658 103.658 157.161 17.8584 17.8584 41.4575 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 103.877 103.877 153.537 20.6024 20.6024 47.4241 104.135 +test 103.886 103.886 153.54 20.5877 20.5877 47.4256 104.144 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 104.135 149.412 23.2191 23.2191 52.9347 104.418 104.418 +test 104.144 149.415 23.2025 23.2025 52.9358 104.427 104.427 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 144.874 25.7048 25.7048 57.8976 104.72 104.72 140.039 +test 144.876 25.6864 25.6864 57.898 104.73 104.73 140.041 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 28.0431 28.0431 62.205 105.034 105.034 135.06 30.2181 +test 28.0232 28.0232 62.2044 105.043 105.043 135.061 30.1966 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 30.2181 65.7255 105.351 105.351 130.131 32.214 32.214 +test 30.1966 65.7231 105.361 105.361 130.133 32.1912 32.1912 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 68.3038 105.665 105.665 125.495 34.016 34.016 69.7815 +test 68.299 105.675 105.675 125.497 33.992 33.992 69.7733 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 105.967 105.967 121.422 35.6098 35.6098 70.0578 106.248 +test 105.977 105.977 121.426 35.5847 35.5847 70.0455 106.259 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 106.248 118.16 36.9825 36.9825 69.1883 106.502 106.502 +test 106.259 118.165 36.9566 36.9566 69.1715 106.513 106.513 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 115.834 38.1226 38.1226 67.453 106.72 106.72 114.386 +test 115.841 38.0959 38.0959 67.4317 106.732 106.732 114.396 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 39.0201 39.0201 65.316 106.897 106.897 113.612 39.6671 +test 38.9928 38.9928 65.2909 106.909 106.909 113.623 39.6394 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 39.6671 63.3038 107.027 107.027 113.264 40.0577 40.0577 +test 39.6394 63.2756 107.039 107.039 113.276 40.0297 40.0297 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 61.8826 107.107 107.107 113.138 40.1883 40.1883 61.3711 +test 61.8525 107.119 107.119 113.15 40.1602 40.1602 61.3403 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.134 107.134 113.11 40.2651 40.6635 61.2262 106.964 +test 107.146 107.146 113.122 40.2372 40.636 61.1954 106.976 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.238 113.054 40.4966 42.0379 60.7946 106.457 107.548 +test 107.25 113.066 40.4691 42.0118 60.7638 106.469 107.559 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 112.889 40.8854 44.173 60.086 105.623 108.058 112.623 +test 112.901 40.8585 44.149 60.0552 105.635 108.07 112.635 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 41.4351 46.8776 59.1158 104.479 108.765 112.268 42.1491 +test 41.4091 46.8561 59.0851 104.49 108.776 112.28 42.1243 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.9422 57.9048 103.045 109.667 111.838 43.0287 53.1602 +test 49.9235 57.8742 103.057 109.676 111.851 43.0053 53.1441 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 56.478 101.352 110.768 111.352 44.0703 54.8628 56.3364 +test 56.4474 101.363 110.777 111.364 44.0485 54.8325 56.3229 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 99.4336 110.825 112.087 45.262 53.088 59.2907 97.3336 +test 99.4444 110.837 112.095 45.242 53.0579 59.2796 97.344 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 110.273 113.649 46.5789 51.1814 61.8603 95.1045 109.71 +test 110.285 113.656 46.5609 51.1518 61.8514 95.1143 109.722 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 115.489 47.9765 49.1685 63.906 92.8124 109.149 117.64 +test 115.495 47.9606 49.1394 63.8991 92.8216 109.161 117.644 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 47.071 49.383 65.3211 90.5432 108.597 120.12 44.9056 +test 47.0425 49.3692 65.3158 90.5517 108.609 120.123 44.8779 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 50.6887 66.0386 88.4108 108.062 122.924 42.6842 51.7383 +test 50.6771 66.0347 88.4186 108.074 122.927 42.6574 51.7289 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 66.0326 86.5647 107.549 126.02 40.4137 52.3345 65.3122 +test 66.0297 86.5717 107.561 126.022 40.388 52.3271 65.3101 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 85.1866 107.061 129.352 38.0967 52.2717 63.9108 84.4569 +test 85.1928 107.072 129.354 38.0722 52.2662 63.9091 84.4623 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 106.598 132.85 35.7324 51.4061 61.8753 84.4864 106.162 +test 106.609 132.852 35.7093 51.4021 61.8739 84.4913 106.173 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 136.438 33.3181 49.7149 59.2581 85.2586 105.752 140.041 +test 136.44 33.2964 49.7121 59.2569 85.2632 105.762 140.043 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 30.8497 47.288 56.1122 86.6406 105.368 143.589 28.3231 +test 30.8295 47.286 56.1111 86.6453 105.378 143.592 28.3046 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 44.264 52.4888 88.4485 105.01 147.022 25.7351 40.7765 +test 44.2624 52.4878 88.4533 105.019 147.024 25.7183 40.7752 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 48.4371 90.5033 104.676 150.282 23.0837 36.9325 44.0037 +test 48.4361 90.5085 104.685 150.285 23.0687 36.9313 44.0028 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 92.6545 104.37 153.323 20.369 32.812 39.2337 94.7819 +test 92.6601 104.378 153.326 20.3558 32.8109 39.2327 94.7878 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 104.09 156.102 17.5928 28.4749 34.1705 96.7903 103.841 +test 104.099 156.106 17.5814 28.4739 34.1696 96.7965 103.849 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 158.582 14.7592 23.9669 28.8569 98.6043 103.623 160.733 +test 158.586 14.7497 23.966 28.8562 98.6109 103.631 160.737 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 11.8743 19.3249 23.3351 100.164 103.44 162.529 8.94589 +test 11.8666 19.3242 23.3345 100.171 103.448 162.533 8.94016 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 14.5803 17.6469 101.424 103.294 163.947 5.98347 9.76092 +test 14.5797 17.6464 101.431 103.302 163.951 5.97965 9.7605 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 11.8339 102.348 103.188 164.972 2.99766 4.89255 5.93774 +test 11.8335 102.355 103.196 164.976 2.99574 4.89234 5.93757 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 102.912 103.124 165.591 -0.016335 -0.016335 -0.015452 103.102 +test 102.92 103.131 165.596 -0.016335 -0.016335 -0.016133 103.109 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 103.102 165.813 -0.016335 -0.016335 -0.015452 103.102 103.102 +test 103.109 165.818 -0.016335 -0.016335 -0.016133 103.109 103.109 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 165.813 4.29375 4.29375 5.43126 102.986 102.986 165.64 +test 165.818 4.29333 4.29333 5.43095 102.993 102.993 165.644 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 8.56037 8.56037 10.8416 102.64 102.64 165.165 12.773 +test 8.55954 8.55954 10.841 102.647 102.647 165.17 12.7718 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 12.773 16.21 102.071 102.071 164.383 16.9057 16.9057 +test 12.7718 16.209 102.078 102.078 164.387 16.904 16.904 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 21.515 101.29 101.29 163.306 20.9334 20.9334 26.7347 +test 21.5138 101.297 101.297 163.311 20.9313 20.9313 26.7331 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 100.312 100.312 161.954 24.8324 24.8324 31.8459 99.1574 +test 100.319 100.319 161.958 24.83 24.83 31.8441 99.164 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 99.1574 160.349 28.5804 28.5804 36.824 97.8494 97.8494 +test 99.164 160.353 28.5777 28.5777 36.8219 97.8559 97.8559 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 158.522 32.1562 32.1562 41.6419 96.4155 96.4155 156.509 +test 158.526 32.1531 32.1531 41.6396 96.4218 96.4218 156.512 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 35.5394 35.5394 46.2689 94.8868 94.8868 154.351 38.7096 +test 35.536 35.536 46.2663 94.8929 94.8929 154.354 38.706 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 38.7096 50.6694 93.2983 93.2983 152.098 41.6452 41.6452 +test 38.706 50.6666 93.3041 93.3041 152.101 41.6413 41.6413 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 54.801 91.6894 91.6894 149.808 44.3216 44.3216 58.6128 +test 54.798 91.695 91.695 149.811 44.3174 44.3174 58.6096 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 90.1045 90.1045 147.548 46.709 46.709 62.0438 88.5942 +test 90.1099 90.1099 147.552 46.7046 46.7046 62.0404 88.5995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 88.5942 145.397 48.7705 48.7705 65.0221 87.2162 87.2162 +test 88.5995 145.4 48.7659 48.7659 65.0186 87.2213 87.2213 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 143.44 50.4603 50.4603 67.4669 86.0353 86.0353 141.774 +test 143.443 50.4555 50.4555 67.4634 86.0404 86.0404 141.777 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 51.7253 51.7253 69.2943 85.121 85.121 140.494 52.5123 +test 51.7204 51.7204 69.2906 85.126 85.126 140.497 52.5073 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 52.5123 70.4275 84.5391 84.5391 139.686 52.7799 52.7799 +test 52.5073 70.4238 84.5441 84.5441 139.689 52.7749 52.7749 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 70.812 84.339 84.339 139.409 52.6528 52.7313 70.6225 +test 70.8082 84.344 84.344 139.412 52.6475 52.726 70.6185 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 84.515 84.7854 139.135 52.2979 52.5922 70.1039 85.0309 +test 84.5201 84.7907 139.138 52.2922 52.5861 70.0992 85.0362 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 86.0383 138.324 51.7839 52.381 69.3541 85.8534 87.9034 +test 86.0443 138.327 51.7772 52.3734 69.3485 85.8591 87.9103 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 137.005 51.196 52.1214 68.4504 86.9345 90.1755 135.226 +test 137.008 51.188 52.1121 68.4438 86.9406 90.1833 135.23 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 50.613 51.8369 67.4369 88.2195 92.6792 133.052 50.0957 +test 50.6036 51.8255 67.4295 88.2261 92.6879 133.056 50.0845 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 51.5459 66.3397 89.6544 95.2719 130.56 49.6837 51.2605 +test 51.5322 66.3317 89.6613 95.2814 130.565 49.6705 51.2442 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 65.1809 91.1902 97.8376 127.837 49.3977 50.9866 63.985 +test 65.1724 91.1974 97.8479 127.841 49.3823 50.9678 63.9764 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 92.7862 100.282 124.973 49.243 50.7272 62.7824 94.4111 +test 92.7936 100.293 124.978 49.2252 50.7058 62.7739 94.4186 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 102.53 122.061 49.2122 50.4848 61.6102 96.0422 104.519 +test 102.541 122.067 49.1919 50.4609 61.6021 96.0496 104.531 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 119.19 49.2859 50.2643 60.5132 97.6621 106.204 116.445 +test 119.197 49.2629 50.2381 60.5061 97.6692 106.216 116.453 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.4317 50.074 59.546 99.2489 107.548 113.91 49.6032 +test 49.406 50.0459 59.54 99.2554 107.561 113.919 49.575 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.9253 58.7734 100.747 108.526 111.694 49.7429 49.83 +test 49.8958 58.7688 100.753 108.538 111.704 49.7128 49.7995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 58.2671 101.986 109.119 110.008 49.7971 49.7971 58.0897 +test 58.2637 101.99 109.132 110.02 49.7663 49.7663 58.0868 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 102.524 109.318 109.318 48.155 51.4885 57.6618 102.671 +test 102.527 109.331 109.331 48.1244 51.4576 57.6583 102.675 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 108.88 109.794 46.6021 53.1842 56.4238 103.086 108.489 +test 108.893 109.807 46.5718 53.1532 56.4187 103.091 108.501 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 110.297 45.1721 54.5021 54.8358 103.695 108.148 110.812 +test 110.309 45.1421 54.4945 54.8047 103.701 108.161 110.824 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 43.892 52.0795 56.3931 104.407 107.861 111.32 42.7826 +test 43.8623 52.0686 56.3621 104.414 107.874 111.333 42.7534 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 49.3733 57.8074 105.133 107.626 111.802 41.8592 46.6235 +test 49.3588 57.7764 105.141 107.639 111.815 41.8304 46.6052 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 59.0332 105.803 107.442 112.237 41.1324 44.0855 60.0306 +test 59.0023 105.813 107.454 112.249 41.1039 44.0635 59.9998 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 106.366 107.303 112.602 40.6091 42.019 60.7672 106.787 +test 106.376 107.316 112.614 40.5809 41.9939 60.7364 106.798 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 107.208 112.879 40.2936 40.6621 61.2189 107.046 107.152 +test 107.22 112.891 40.2656 40.6348 61.1881 107.058 107.165 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 113.051 40.1883 40.1883 61.3711 107.134 107.134 113.11 +test 113.064 40.1602 40.1602 61.3403 107.146 107.146 113.122 + Pseudo Pseudo Species Species Species Species Total Total d d f +benchmark I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 +test I Na Na I Na I 0.81 7.19 0.0 0.0 0.0 + f ir ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 +test 0.0 0.0 0.0 0.0 1.69109 1.69109 1.69109 0.0 0.0 + ir ir ir ir ir ir ir ir +benchmark 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 +test 0.0 1.69109 1.69109 1.69109 0.0 0.0 0.0 1.69109 + ir ir p p q q q q q q q +benchmark 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 +test 1.69109 1.69109 0.85 5.4 0.0 0.0 0.0 0.025 0.025 0.0 0.05 + q q q q q q q q q q q +benchmark 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 +test 0.05 0.0 0.075 0.075 0.0 0.1 0.1 0.0 0.125 0.125 0.0 + q q q q q q q q q q q +benchmark 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 +test 0.15 0.15 0.0 0.175 0.175 0.0 0.2 0.2 0.0 0.225 0.225 + q q q q q q q q q q q +benchmark 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 +test 0.0 0.25 0.25 0.0 0.275 0.275 0.0 0.3 0.3 0.0 0.325 + q q q q q q q q q q q +benchmark 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 +test 0.325 0.0 0.35 0.35 0.0 0.375 0.375 0.0 0.4 0.4 0.0 + q q q q q q q q q q q +benchmark 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 +test 0.425 0.425 0.0 0.45 0.45 0.0 0.475 0.475 0.0 0.5 0.5 + q q q q q q q q q q q +benchmark 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 +test 0.0 0.517 0.517 0.034 0.534 0.534 0.069 0.552 0.552 0.103 0.569 + q q q q q q q q q q q +benchmark 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 +test 0.569 0.138 0.586 0.586 0.172 0.603 0.603 0.207 0.621 0.621 0.241 + q q q q q q q q q q q +benchmark 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 +test 0.638 0.638 0.276 0.655 0.655 0.31 0.672 0.672 0.345 0.69 0.69 + q q q q q q q q q q q +benchmark 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 +test 0.379 0.707 0.707 0.414 0.724 0.724 0.448 0.741 0.741 0.483 0.759 + q q q q q q q q q q q +benchmark 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 +test 0.759 0.517 0.776 0.776 0.552 0.793 0.793 0.586 0.81 0.81 0.621 + q q q q q q q q q q q +benchmark 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 +test 0.828 0.828 0.655 0.845 0.845 0.69 0.862 0.862 0.724 0.879 0.879 + q q q q q q q q q q q +benchmark 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 +test 0.759 0.897 0.897 0.793 0.914 0.914 0.828 0.931 0.931 0.862 0.948 + q q q q q q q q q q q +benchmark 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 +test 0.948 0.897 0.966 0.966 0.931 0.983 0.983 0.966 1.0 1.0 1.0 + q q q q q q q q q q q +benchmark 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 +test 1.0 1.0 1.0 0.972 0.972 0.972 0.944 0.944 0.944 0.917 0.917 + q q q q q q q q q q q +benchmark 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 +test 0.917 0.889 0.889 0.889 0.861 0.861 0.861 0.833 0.833 0.833 0.806 + q q q q q q q q q q q +benchmark 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 +test 0.806 0.806 0.778 0.778 0.778 0.75 0.75 0.75 0.722 0.722 0.722 + q q q q q q q q q q q +benchmark 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 +test 0.694 0.694 0.694 0.667 0.667 0.667 0.639 0.639 0.639 0.611 0.611 + q q q q q q q q q q q +benchmark 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 +test 0.611 0.583 0.583 0.583 0.556 0.556 0.556 0.528 0.528 0.528 0.5 + q q q q q q q q q q q +benchmark 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 +test 0.5 0.5 0.5 0.517 0.483 0.5 0.533 0.467 0.5 0.55 0.45 + q q q q q q q q q q q +benchmark 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 +test 0.5 0.567 0.433 0.5 0.583 0.417 0.5 0.6 0.4 0.5 0.617 + q q q q q q q q q q q +benchmark 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 +test 0.383 0.5 0.633 0.367 0.5 0.65 0.35 0.5 0.667 0.333 0.5 + q q q q q q q q q q q +benchmark 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 +test 0.683 0.317 0.5 0.7 0.3 0.5 0.717 0.283 0.5 0.733 0.267 + q q q q q q q q q q q +benchmark 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 +test 0.5 0.75 0.25 0.5 0.725 0.225 0.5 0.7 0.2 0.5 0.675 + q q q q q q q q q q q +benchmark 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 +test 0.175 0.5 0.65 0.15 0.5 0.625 0.125 0.5 0.6 0.1 0.5 + q q q q q q q q q q q +benchmark 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 +test 0.575 0.075 0.5 0.55 0.05 0.5 0.525 0.025 0.5 0.5 0.0 + s s +benchmark -0.04 1.78 +test -0.04 1.78 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename RbBr-ef-dm.param .param) 2> test.err.141216.inp=RbBr-ef-dm.param >&2 && mv $(basename RbBr-ef-dm.param .param).castep test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. +Passed. + Born Born Born Born Born Born Born +benchmark -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 +test -1.14119 0.0 0.0 0.0 -1.14119 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 +test 0.0 -1.14119 1.14119 0.0 0.0 0.0 1.14119 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 +test 0.0 0.0 0.0 1.14119 -0.69 0.69 -1031.72085871 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 +test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 4.65239 -0.0 -0.0 0.0 2.63734 +test 4.65239 0.0 0.0 0.0 2.63734 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 -0.0 4.65239 -0.0 0.0 +test 0.0 0.0 4.65239 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 2.63734 -0.0 -0.0 4.65239 +test 0.0 2.63734 0.0 -0.0 4.65239 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 2.04245 2.04245 2.04245 103.175 103.175 103.175 -0.015552 +test 2.04263 2.04263 2.04263 103.175 103.175 103.175 -0.015552 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 +test -0.015552 -0.015552 103.175 103.175 103.175 -0.015552 -0.015552 + Phonon Phonon Phonon Phonon Polarisability Polarisability +benchmark -0.015479 103.175 103.175 137.034 9.42603 0.0 +test -0.015483 103.175 103.175 137.034 9.42603 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 21.0265 -0.0 -0.0 +test 0.0 21.0265 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 9.42603 0.0 -0.0 +test 0.0 9.42603 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 21.0265 -0.0 0.0 0.0 +test 21.0265 -0.0 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability Pseudo +benchmark 9.42603 -0.0 -0.0 21.0265 Br +test 9.42603 0.0 -0.0 21.0265 Br + Pseudo Species Species Species Species Total Total d d f f +benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 +test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 +test 0.0 0.0 0.0 0.727565 0.727565 0.727565 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 +test 0.0 0.0 0.727565 0.727565 0.727565 0.0 0.0 + ir ir ir ir p p q q q q q q +benchmark 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.727565 0.727565 0.727565 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 + q q q s s +benchmark 0.0 0.0 0.0 2.11 2.16 +test 0.0 0.0 0.0 2.11 2.16 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename RbBr-efield.param .param) 2> test.err.141216.inp=RbBr-efield.param >&2 && mv $(basename RbBr-efield.param .param).castep test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-efield.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. +Passed. + Born Born Born Born Born Born Born +benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 +test -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 +test 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 +test 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 +test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 4.65074 -0.0 0.0 0.0 2.63734 +test 4.65074 -0.0 -0.0 0.0 2.63734 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 -0.0 4.65074 -0.0 0.0 +test 0.0 -0.0 4.65074 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 2.63734 0.0 -0.0 4.65074 +test 0.0 2.63734 -0.0 -0.0 4.65074 + Polarisability Polarisability Polarisability Polarisability +benchmark 9.42602 0.0 0.0 21.017 +test 9.42602 0.0 0.0 21.017 + Polarisability Polarisability Polarisability Polarisability +benchmark -0.0 0.0 0.0 9.42602 +test -0.0 -0.0 0.0 9.42602 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 -0.0 21.017 -0.0 +test 0.0 -0.0 21.017 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 9.42602 0.0 +test 0.0 0.0 9.42602 -0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark -0.0 21.017 Br Rb Br Rb Br +test -0.0 21.017 Br Rb Br Rb Br + Species Total Total d d f f p p s s +benchmark Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 +test Rb 7.69 8.31 0.0 0.0 0.0 0.0 5.58 6.15 2.11 2.16 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename RbBr-ef.param .param) 2> test.err.141216.inp=RbBr-ef.param >&2 && mv $(basename RbBr-ef.param .param).castep test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=RbBr-ef.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/RbBr-efield. +Passed. + Born Born Born Born Born Born Born +benchmark -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 +test -1.14062 0.0 0.0 0.0 -1.14062 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 +test 0.0 -1.14062 1.14062 0.0 0.0 0.0 1.14062 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 +test 0.0 0.0 0.0 1.14062 -0.69 0.69 -1031.72085871 0.0 + Force Force Force Force Force Identity_Diff Identity_Diff Ion Ion Ion +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 1.0 + Ion PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 +test 1.0 -365.6271 -659.3376 2.63734 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 4.65074 0.0 0.0 0.0 2.63734 +test 4.65074 0.0 0.0 0.0 2.63734 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 4.65074 -0.0 0.0 +test 0.0 0.0 4.65074 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 2.63734 0.0 -0.0 4.65074 +test 0.0 2.63734 0.0 -0.0 4.65074 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 2.50804 2.50804 2.50804 103.165 103.165 103.165 -0.015552 +test 2.50801 2.50801 2.50801 103.165 103.165 103.165 -0.015552 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.015552 -0.015552 103.165 103.165 103.165 -0.015552 -0.015552 +test -0.015552 -0.015552 103.165 103.165 103.165 -0.015552 -0.015552 + Phonon Phonon Phonon Phonon Polarisability Polarisability +benchmark -0.01544 103.165 103.165 136.997 9.42602 0.0 +test -0.015435 103.165 103.165 136.997 9.42602 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 21.017 0.0 0.0 +test 0.0 21.017 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 9.42602 0.0 0.0 +test 0.0 9.42602 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 21.017 -0.0 0.0 0.0 +test 21.017 -0.0 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability Pseudo +benchmark 9.42602 0.0 -0.0 21.017 Br +test 9.42602 0.0 -0.0 21.017 Br + Pseudo Species Species Species Species Total Total d d f f +benchmark Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 +test Rb Br Rb Br Rb 7.69 8.31 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.726831 0.726831 0.726831 0.0 +test 0.0 0.0 0.0 0.726831 0.726831 0.726831 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.726831 0.726831 0.726831 0.0 0.0 +test 0.0 0.0 0.726831 0.726831 0.726831 0.0 0.0 + ir ir ir ir p p q q q q q q +benchmark 0.0 0.726831 0.726831 0.726831 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.726831 0.726831 0.726831 5.58 6.15 0.0 0.0 0.0 0.0 0.0 0.0 + q q q s s +benchmark 0.0 0.0 0.0 2.11 2.16 +test 0.0 0.0 0.0 2.11 2.16 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename NH3-TS-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-TS-PhonGamma-400.param >&2 && mv $(basename NH3-TS-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-TS-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. +Passed. + Born Born Born Born Born Born Born +benchmark 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 +test 0.24589 0.00022 -0.09965 -0.00899 0.16169 0.0263 -0.16777 + Born Born Born Born Born Born Born +benchmark -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 +test -0.01988 0.39822 0.16169 0.0263 -0.00899 -0.01988 0.39822 + Born Born Born Born Born Born Born +benchmark -0.16777 0.00022 -0.09965 0.24589 0.24589 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1588.31 1588.31 1634.02 +test 1109.12 1568.94 1568.94 1588.32 1588.32 1588.32 1634.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 +test 1634.02 1634.02 3247.74 3256.75 3256.75 3256.75 3376.3 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 +test 3376.3 3376.3 3377.15 3377.15 3391.0 3391.0 3391.0 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.071362 -0.071362 14.2327 152.759 152.759 175.76 202.808 +test -0.071362 -0.071362 14.23 152.76 152.76 175.762 202.808 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 202.808 204.138 253.573 253.573 254.689 308.917 308.917 +test 202.808 204.138 253.573 253.573 254.688 308.927 308.927 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 309.396 356.273 357.989 357.989 419.497 419.497 482.478 +test 309.406 356.28 357.996 357.996 419.505 419.505 482.485 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 589.162 589.162 593.408 1091.37 1091.37 1105.83 1109.12 +test 589.167 589.167 593.413 1091.37 1091.37 1105.83 1109.12 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1568.94 1568.94 1588.31 1588.31 1589.57 1634.02 1634.02 +test 1568.94 1568.94 1588.32 1588.32 1589.58 1634.02 1634.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 +test 1634.05 3247.74 3256.75 3256.75 3257.41 3376.3 3376.3 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H +test 3377.15 3377.15 3379.47 3391.0 3391.0 3404.04 H + Pseudo Species Species Species Species Species Species Species Species +benchmark N H H H H H H H H +test N H H H H H H H H + Species Species Species Species Species Species Species Species +benchmark H H H H N N N N +test H H H H N N N N + Species Species Species Species Species Species Species Species +benchmark H H H H H H H H +test H H H H H H H H + Species Species Species Species Species Species Species Species Total +benchmark H H H H N N N N 0.63 +test H H H H N N N N 0.63 + Total Total Total Total Total Total Total Total Total Total Total +benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + Total Total Total Total d d d d d d d d d d d +benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + d d d d d f f f f f f f f f f f f +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.118271 0.118271 0.118271 0.126347 0.126347 0.126347 +test 0.0 0.118267 0.118267 0.118267 0.12634 0.12634 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0.0739216 + ir ir ir ir ir ir ir +benchmark 0.0739305 0.0239224 0.0 0.0 0.0 8.54167 8.54167 +test 0.0739216 0.0239192 0.0 0.0 0.0 8.5417 8.5417 + ir ir ir ir ir ir ir +benchmark 7.45579 0.497343 0.497343 1.0068 4.28607 4.28607 4.73404 +test 7.45579 0.497345 0.497345 1.00681 4.28607 4.28607 4.73405 + ir ir ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.54686 0.54686 0.590119 0.0139181 +test 0.0 0.0 0.0 0.546862 0.546862 0.59012 0.0139181 + ir ir ir ir ir ir ir +benchmark 0.0139181 0.0157586 0.0 0.680046 0.680046 0.54396 5.66755 +test 0.0139181 0.0157586 0.0 0.680048 0.680048 0.543961 5.66755 + ir ir ir ir ir ir ir +benchmark 5.66755 0.0 0.0 1.44522 9.73232 9.73232 14.3887 +test 5.66755 0.0 0.0 1.44522 9.73233 9.73233 14.3887 + p p p p p p p p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.42 4.42 + p p q q q q q q s s s s s s s +benchmark 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 4.42 4.42 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + s s s s s s s s s +benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 +test 0.63 0.63 0.63 0.63 0.63 1.7 1.7 1.7 1.7 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename NH3-D2-PhonGamma-400.param .param) 2> test.err.141216.inp=NH3-D2-PhonGamma-400.param >&2 && mv $(basename NH3-D2-PhonGamma-400.param .param).castep test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=NH3-D2-PhonGamma-400.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/SEDC. +Passed. + Born Born Born Born Born Born Born +benchmark 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 +test 0.26137 0.00364 -0.1038 -0.00379 0.15789 0.02571 -0.17126 + Born Born Born Born Born Born Born +benchmark -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 +test -0.02215 0.39919 0.15789 0.02571 -0.00379 -0.02215 0.39919 + Born Born Born Born Born Born Born +benchmark -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 +test -0.17126 0.00364 -0.1038 0.26137 0.26137 0.00364 0.1038 + Born Born Born Born Born Born Born +benchmark -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 +test -0.00379 0.15789 -0.02571 0.17126 0.02215 0.39919 0.39919 + Born Born Born Born Born Born Born +benchmark 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 +test 0.17126 0.02215 0.1038 0.26137 0.00364 -0.02571 -0.00379 + Born Born Born Born Born Born Born +benchmark 0.15789 0.39919 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Phonon Phonon +benchmark 317.344 317.344 350.596 350.596 358.193 425.739 425.739 +test 317.356 317.356 350.605 350.605 358.202 425.747 425.747 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 425.739 586.83 586.83 586.83 1076.02 1076.02 1076.02 +test 425.747 586.835 586.835 586.835 1076.02 1076.02 1076.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1090.75 1565.88 1565.88 1580.6 1580.6 1580.6 1627.23 +test 1090.75 1565.88 1565.88 1580.61 1580.61 1580.61 1627.23 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1627.23 1627.23 3234.6 3242.56 3242.56 3242.56 3367.86 +test 1627.23 1627.23 3234.6 3242.57 3242.57 3242.57 3367.86 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 +test 3367.86 3367.86 3371.24 3371.24 3384.53 3384.53 3384.53 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.069416 -0.069416 7.65593 132.603 132.603 176.203 181.645 +test -0.069416 -0.069416 7.65364 132.602 132.602 176.204 181.644 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 181.645 182.647 239.891 239.891 240.719 317.344 317.344 +test 181.644 182.647 239.89 239.89 240.718 317.356 317.356 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 317.529 350.596 350.596 358.193 425.739 425.739 484.185 +test 317.54 350.605 350.605 358.202 425.747 425.747 484.193 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 586.83 586.83 591.719 1076.02 1076.02 1090.75 1091.09 +test 586.835 586.835 591.724 1076.02 1076.02 1090.75 1091.09 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1565.88 1565.88 1580.6 1580.6 1581.84 1627.23 1627.23 +test 1565.88 1565.88 1580.61 1580.61 1581.84 1627.23 1627.23 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1627.23 3234.6 3242.56 3242.56 3243.27 3367.86 3367.86 +test 1627.24 3234.6 3242.57 3242.57 3243.27 3367.86 3367.86 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H +test 3371.24 3371.24 3371.52 3384.53 3384.53 3398.46 H + Pseudo Species Species Species Species Species Species Species Species +benchmark N H H H H H H H H +test N H H H H H H H H + Species Species Species Species Species Species Species Species +benchmark H H H H N N N N +test H H H H N N N N + Species Species Species Species Species Species Species Species +benchmark H H H H H H H H +test H H H H H H H H + Species Species Species Species Species Species Species Species Total +benchmark H H H H N N N N 0.63 +test H H H H N N N N 0.63 + Total Total Total Total Total Total Total Total Total Total Total +benchmark 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + Total Total Total Total d d d d d d d d d d d +benchmark 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 6.12 6.12 6.12 6.12 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + d d d d d f f f f f f f f f f f f +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + f f f f ir ir ir ir ir +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0 0.0761315 0.0761315 0.0761315 0.0849547 0.0849547 0.0849547 +test 0.0 0.0761282 0.0761282 0.0761282 0.0849525 0.0849525 0.0849525 + ir ir ir ir ir ir ir +benchmark 0.0291799 0.0291799 0.0291799 0.0 0.0 0.0 8.13833 +test 0.0291775 0.0291775 0.0291775 0.0 0.0 0.0 8.13834 + ir ir ir ir ir ir ir +benchmark 8.13833 8.13833 0.580334 0.580334 0.580334 4.42384 4.42384 +test 8.13834 8.13834 0.580336 0.580336 0.580336 4.42384 4.42384 + ir ir ir ir ir ir ir +benchmark 4.42384 0.0 0.0 0.0 0.533928 0.533928 0.533928 +test 4.42384 0.0 0.0 0.0 0.53393 0.53393 0.53393 + ir ir ir ir ir ir ir +benchmark 0.002678 0.002678 0.002678 0.0 0.731301 0.731301 0.731301 +test 0.002678 0.002678 0.002678 0.0 0.731303 0.731303 0.731303 + ir ir ir ir ir ir ir +benchmark 6.35746 6.35746 6.35746 0.0 0.0 10.3561 10.3561 +test 6.35744 6.35744 6.35744 0.0 0.0 10.3561 10.3561 + ir ir ir ir ir ir ir +benchmark 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 +test 10.3561 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir +benchmark 0.0761315 0.0761315 0.0354316 0.0849547 0.0849547 0.0376742 0.0291799 +test 0.0761282 0.0761282 0.0354309 0.0849525 0.0849525 0.0376746 0.0291775 + ir ir ir ir ir ir ir +benchmark 0.0291799 0.0095517 0.0 0.0 0.0 8.13833 8.13833 +test 0.0291775 0.0095508 0.0 0.0 0.0 8.13834 8.13834 + ir ir ir ir ir ir ir +benchmark 6.89192 0.580334 0.580334 1.13889 4.42384 4.42384 0.0 +test 6.89192 0.580336 0.580336 1.1389 4.42384 4.42384 0.0 + ir ir ir ir ir ir ir +benchmark 4.86824 0.0 0.0 0.533928 0.533928 0.57482 0.002678 +test 4.86824 0.0 0.0 0.53393 0.53393 0.574822 0.002678 + ir ir ir ir ir ir ir +benchmark 0.002678 0.0030141 0.0 0.731301 0.731301 0.580425 6.35746 +test 0.002678 0.0030141 0.0 0.731303 0.731303 0.580426 6.35744 + ir ir ir ir ir ir ir +benchmark 6.35746 0.0 0.0 1.71522 10.3561 10.3561 15.4647 +test 6.35744 0.0 0.0 1.71521 10.3561 10.3561 15.4647 + p p p p p p p p p p p p p p +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.43 4.43 + p p q q q q q q s s s s s s s +benchmark 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 +test 4.43 4.43 0.0 0.0 0.0 0.0 0.0 0.0 0.63 0.63 0.63 0.63 0.63 0.63 0.63 + s s s s s s s s s +benchmark 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 +test 0.63 0.63 0.63 0.63 0.63 1.69 1.69 1.69 1.69 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Se-phon.param .param) 2> test.err.141216.inp=Se-phon.param >&2 && mv $(basename Se-phon.param .param).castep test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Se-fd + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Se-fd. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-phon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Se-fd. +Passed. + Charge Charge Charge Energy Energy Energy +benchmark 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 +test 0.0 0.0 0.0 -777.20314234 -777.20853831 -777.20848628 + Energy Energy Energy Energy Force +benchmark -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 +test -777.20854346 -777.20856029 -777.20854536 -777.20853471 0.0264 + Force Force Force Force Force Force Force +benchmark -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 +test -0.00927 0.00333 -0.01531 0.00298 -0.00858 -0.01109 0.00629 + Force Force Force Force Force Force Force +benchmark 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 +test 0.00525 -0.03869 0.01069 -0.00505 0.03266 0.00726 0.00823 + Force Force Force Force Force Force Force +benchmark 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 +test 0.00603 -0.01796 -0.00318 -0.01629 0.01987 0.00614 0.01209 + Force Force Force Force Force Force Force +benchmark 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 +test 0.00326 2e-05 0.0042 -0.02313 -0.00615 0.00366 -0.01844 + Force Force Force Force Force Force Force +benchmark -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 +test -0.00844 0.00568 0.00697 3e-05 -0.00934 0.01147 0.00841 + Force Force Force Force Force Force Force +benchmark -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 +test -0.00193 0.00791 0.02858 0.0003 0.00514 -0.01491 0.00163 + Force Force Force Force Force Force Force +benchmark -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 +test -0.01305 -0.01367 -0.01028 -0.00664 -0.03059 0.01711 0.00512 + Force Force Force Force Force Force Force +benchmark 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 +test 0.01466 -0.00682 0.00151 0.01593 0.00057 -0.00033 0.0 + Force Force Force Force Force Force FreeEnergy +benchmark -0.00057 -0.00033 0.0 -0.0 0.00065 -0.0 -777.20314349 +test -0.00057 -0.00033 0.0 -0.0 0.00065 0.0 -777.20314349 + FreeEnergy FreeEnergy FreeEnergy FreeEnergy FreeEnergy +benchmark -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 +test -777.20853935 -777.20848759 -777.2085447 -777.20856138 -777.20854653 + FreeEnergy Identity_Diff Ion Ion Ion PS_Energy Phonon Phonon +benchmark -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93605 -6.93605 +test -777.20853588 0.0 1.0 2.0 3.0 -254.8546 -6.93597 -6.93597 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 +test 3.35336 80.3102 116.77 116.77 194.19 194.19 222.833 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 +test -0.019492 -0.013783 -0.013783 80.3102 116.77 116.77 194.19 + Phonon Phonon Pseudo Species Species Species Total Total Total +benchmark 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 +test 194.19 222.833 Se Se Se Se 6.0 6.0 6.0 + d d d f f f p p p q q q q q q s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 +test 0.0 0.0 0.0 0.0 0.0 0.0 4.05 4.05 4.05 0.0 0.0 0.0 0.0 0.0 0.0 1.95 + s s +benchmark 1.95 1.95 +test 1.95 1.95 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-Imma-PhonGamma-0.param .param) 2> test.err.141216.inp=Si-Imma-PhonGamma-0.param >&2 && mv $(basename Si-Imma-PhonGamma-0.param .param).castep test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-Imma + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-Imma. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-Imma-PhonGamma-0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-Imma. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 +test 0.0 0.0 -215.0841943 0.0 0.0 4e-05 0.0 0.0 -4e-05 + FreeEnergy Identity_Diff Ion Ion PS_Energy Phonon Phonon +benchmark -215.10206014 0.0 1.0 2.0 -101.863 -1.05448 -1.00384 +test -215.10206014 0.0 1.0 2.0 -101.863 -1.05936 -1.00476 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1.30943 145.227 393.454 419.361 -1.05448 -1.00384 1.30943 +test 1.30684 145.227 393.454 419.361 -1.05936 -1.00476 1.30684 + Phonon Phonon Phonon Pseudo Species Species Total Total d d +benchmark 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 +test 145.227 393.454 419.361 Si Si Si 4.0 4.0 0.0 0.0 + f f p p q q q q q q s s +benchmark 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 +test 0.0 0.0 2.61 2.61 0.0 0.0 0.0 0.0 0.0 0.0 1.39 1.39 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-fd.param .param) 2> test.err.141216.inp=Si2-fd.param >&2 && mv $(basename Si2-fd.param .param).castep test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-fd + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-fd. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-fd.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-fd. +Passed. + Born Born Born Born Born Born Born +benchmark -0.81382 0.0 0.0 0.0 -0.81382 0.0 0.0 +test -0.81382 0.0 0.0 0.0 -0.81382 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -0.81382 -0.81382 0.0 0.0 0.0 -0.81382 +test 0.0 -0.81382 -0.81382 0.0 0.0 0.0 -0.81382 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -0.81382 0.0 0.0 -213.69836855 0.0 +test 0.0 0.0 0.0 -0.81382 0.0 0.0 -213.69836855 -0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 +test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -100.4809 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 -0.026685 494.61 494.61 494.61 -0.026685 +test -0.026685 -0.026685 -0.026685 494.607 494.607 494.607 -0.026685 + Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark -0.026685 59.5647 494.61 494.61 494.61 Si Si +test -0.026685 59.5647 494.607 494.607 494.607 Si Si + Species Species Species Total Total d d f f ir ir ir ir +benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir ir ir ir ir p p q q q q q q s +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 0.0 0.0 0.0 1.28 + s +benchmark 1.28 +test 1.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-interp.param .param) 2> test.err.141216.inp=Si2-interp.param >&2 && mv $(basename Si2-interp.param .param).castep test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-interp + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-interp. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-interp.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-interp. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -214.69415661 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -214.69415661 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.58 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 544.3 544.3 544.3 22.8031 22.8031 43.5412 542.934 +test 544.295 544.295 544.295 22.8134 22.8134 43.5357 542.929 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 542.934 543.548 44.9571 44.9571 86.5804 538.876 538.876 +test 542.929 543.543 44.9769 44.9769 86.5699 538.869 538.869 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 541.242 65.8103 65.8103 128.627 532.256 532.256 537.244 +test 541.238 65.838 65.838 128.613 532.247 532.247 537.242 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 84.7163 84.7163 169.218 523.334 523.334 531.379 101.063 +test 84.7497 84.7497 169.201 523.323 523.323 531.379 101.1 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 101.063 207.94 512.545 512.545 523.486 114.33 114.33 +test 101.1 207.921 512.532 512.532 523.488 114.368 114.368 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 244.459 500.528 500.528 513.473 124.184 124.184 278.546 +test 244.44 500.514 500.514 513.476 124.221 124.221 278.528 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 488.118 488.118 501.34 130.595 130.595 310.101 476.278 +test 488.103 488.103 501.344 130.63 130.63 310.086 476.263 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 476.278 487.182 133.954 133.954 339.156 465.974 465.974 +test 476.263 487.186 133.987 133.987 339.143 465.959 465.959 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 471.152 135.095 135.095 365.856 453.406 458.034 458.034 +test 471.155 135.126 135.126 365.846 453.408 458.02 458.02 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 135.117 135.117 390.421 434.049 453.05 453.05 134.993 +test 135.146 135.146 390.415 434.049 453.036 453.036 135.022 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 134.993 413.088 413.088 451.354 451.354 136.25 143.605 +test 135.022 413.085 413.085 451.339 451.339 136.287 143.623 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 408.83 410.789 451.886 454.271 139.313 166.103 398.634 +test 408.822 410.787 451.869 454.262 139.345 166.117 398.623 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 404.203 453.584 460.53 143.284 195.038 385.478 394.779 +test 404.195 453.57 460.528 143.308 195.048 385.464 394.765 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 456.435 467.372 146.89 223.073 370.781 385.547 460.455 +test 456.424 467.378 146.906 223.076 370.765 385.528 460.447 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 473.712 148.925 242.427 355.216 382.058 465.636 479.267 +test 473.725 148.934 242.416 355.198 382.041 465.63 479.286 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 148.462 246.241 339.081 390.245 471.928 484.104 144.932 +test 148.466 246.213 339.059 390.237 471.924 484.126 144.933 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 235.183 322.33 409.216 479.223 488.504 138.142 215.444 +test 235.143 322.306 409.217 479.219 488.527 138.142 215.402 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 304.549 432.903 487.339 492.901 128.23 191.809 284.984 +test 304.524 432.907 487.334 492.921 128.231 191.773 284.96 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 456.778 496.023 497.785 115.605 166.8 262.686 478.602 +test 456.783 496.016 497.799 115.608 166.775 262.664 478.607 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 503.555 504.958 100.857 141.654 236.755 497.386 510.351 +test 503.561 504.949 100.863 141.644 236.737 497.39 510.351 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 513.781 84.6666 116.923 206.574 512.784 517.954 522.105 +test 513.771 84.6743 116.926 206.561 512.786 517.949 522.095 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 67.6961 92.767 171.955 524.811 525.8 529.548 50.4952 +test 67.7051 92.781 171.947 524.811 525.793 529.539 50.504 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 69.1376 133.168 533.111 533.682 535.754 33.4237 45.8969 +test 69.1567 133.163 533.104 533.68 535.746 33.4308 45.9143 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 90.8855 539.063 539.702 540.421 16.6155 22.8941 46.0961 +test 90.8828 539.056 539.698 540.415 16.6194 22.9044 46.095 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 542.95 543.17 543.318 -0.026685 -0.026685 -0.026685 544.3 +test 542.944 543.165 543.313 -0.026685 -0.026685 -0.026685 544.295 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 544.3 544.3 17.8182 17.8182 44.5742 543.179 543.31 +test 544.295 544.295 17.8256 17.8256 44.574 543.174 543.305 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 543.31 35.0771 35.0771 88.5845 539.789 540.426 540.426 +test 543.305 35.0904 35.0904 88.5832 539.785 540.419 540.419 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 51.241 51.241 131.501 534.062 535.893 535.893 65.8269 +test 51.2572 51.2572 131.497 534.061 535.885 535.885 65.8426 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 65.8269 172.86 525.917 530.1 530.1 78.4424 78.4424 +test 65.8426 172.852 525.919 530.091 530.091 78.4537 78.4537 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 212.293 515.293 523.547 523.547 88.8272 88.8272 249.547 +test 212.282 515.298 523.537 523.537 88.8311 88.8311 249.533 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 502.182 516.797 516.797 96.8898 96.8898 284.488 486.639 +test 502.191 516.787 516.787 96.8841 96.8841 284.473 486.651 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 510.414 510.414 102.718 102.718 317.09 468.78 504.91 +test 510.406 510.406 102.702 102.702 317.076 468.793 504.903 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 504.91 106.547 106.547 347.389 448.763 500.693 500.693 +test 504.903 106.522 106.522 347.379 448.774 500.689 500.689 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 108.676 108.676 375.355 426.845 498.054 498.054 109.354 +test 108.645 108.645 375.353 426.852 498.05 498.05 109.32 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 109.354 396.794 407.401 497.156 497.156 111.7 117.52 +test 109.32 396.805 407.395 497.153 497.153 111.669 117.486 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 394.76 406.592 496.056 496.643 118.236 138.288 388.843 +test 394.771 406.586 496.053 496.641 118.211 138.25 388.853 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 404.286 492.932 495.093 127.782 164.759 379.699 400.799 +test 404.277 492.929 495.096 127.766 164.72 379.706 400.787 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 488.262 492.491 139.124 191.23 368.725 396.549 482.701 +test 488.259 492.499 139.117 191.191 368.73 396.535 482.698 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 488.857 151.447 213.09 358.453 391.909 476.968 484.31 +test 488.869 151.448 213.058 358.453 391.894 476.964 484.324 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 164.426 226.022 352.526 387.036 471.798 479.142 178.068 +test 164.433 225.999 352.519 387.022 471.794 479.155 178.078 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 227.497 353.563 381.755 467.93 473.902 192.352 219.542 +test 227.486 353.552 381.742 467.925 473.911 192.362 219.538 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 360.032 375.594 466.041 469.408 206.704 206.704 368.171 +test 360.02 375.583 466.036 469.412 206.707 206.707 368.16 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 368.171 466.571 466.571 201.725 201.725 371.453 371.453 +test 368.16 466.57 466.57 201.73 201.73 371.441 371.441 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 465.906 465.906 188.509 188.509 379.923 379.923 463.943 +test 465.905 465.905 188.519 188.519 379.911 379.911 463.94 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 463.943 170.909 170.909 390.792 390.792 460.811 460.811 +test 463.94 170.925 170.925 390.781 390.781 460.806 460.806 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 153.263 153.263 401.504 401.504 456.875 456.875 139.986 +test 153.285 153.285 401.496 401.496 456.867 456.867 140.013 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 139.986 409.795 409.795 453.082 453.082 134.993 134.993 +test 140.013 409.79 409.79 453.07 453.07 135.022 135.022 + Phonon Phonon Phonon Phonon Pseudo Species Species Total +benchmark 413.088 413.088 451.354 451.354 Si Si Si 4.0 +test 413.085 413.085 451.339 451.339 Si Si Si 4.0 + Total d d f f p p q q q q q q +benchmark 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 +test 4.0 0.0 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 0.042 0.042 0.0 + q q q q q q q q q q q +benchmark 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 +test 0.083 0.083 0.0 0.125 0.125 0.0 0.167 0.167 0.0 0.208 0.208 + q q q q q q q q q q q +benchmark 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 +test 0.0 0.25 0.25 0.0 0.292 0.292 0.0 0.333 0.333 0.0 0.375 + q q q q q q q q q q q +benchmark 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 +test 0.375 0.0 0.417 0.417 0.0 0.458 0.458 0.0 0.5 0.5 0.0 + q q q q q q q q q q q +benchmark 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 +test 0.529 0.529 0.059 0.559 0.559 0.118 0.588 0.588 0.176 0.618 0.618 + q q q q q q q q q q q +benchmark 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 +test 0.235 0.647 0.647 0.294 0.676 0.676 0.353 0.706 0.706 0.412 0.735 + q q q q q q q q q q q +benchmark 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 +test 0.735 0.471 0.765 0.765 0.529 0.794 0.794 0.588 0.824 0.824 0.647 + q q q q q q q q q q q +benchmark 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 +test 0.853 0.853 0.706 0.882 0.882 0.765 0.912 0.912 0.824 0.941 0.941 + q q q q q q q q q q q +benchmark 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 +test 0.882 0.971 0.971 0.941 1.0 1.0 1.0 0.955 0.955 0.955 0.909 + q q q q q q q q q q q +benchmark 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 +test 0.909 0.909 0.864 0.864 0.864 0.818 0.818 0.818 0.773 0.773 0.773 + q q q q q q q q q q q +benchmark 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 +test 0.727 0.727 0.727 0.682 0.682 0.682 0.636 0.636 0.636 0.591 0.591 + q q q q q q q q q q q +benchmark 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 +test 0.591 0.545 0.545 0.545 0.5 0.5 0.5 0.5 0.528 0.472 0.5 + q q q q q q q q q q q +benchmark 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 +test 0.556 0.444 0.5 0.583 0.417 0.5 0.611 0.389 0.5 0.639 0.361 + q q q q q q q q q q q +benchmark 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 +test 0.5 0.667 0.333 0.5 0.694 0.306 0.5 0.722 0.278 0.5 0.75 + q q q q q q q q q q q +benchmark 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 +test 0.25 0.5 0.708 0.208 0.5 0.667 0.167 0.5 0.625 0.125 0.5 + q q q q q q q q s s +benchmark 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 +test 0.583 0.083 0.5 0.542 0.042 0.5 0.5 0.0 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phon-7bands + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phon-7bands. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 -0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 -0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 66.9635 523.064 523.064 523.064 151.993 +test -0.026685 -0.026685 66.9635 523.064 523.064 523.064 151.971 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 151.993 416.934 416.934 466.395 466.395 106.583 106.583 +test 151.971 416.935 416.935 466.402 466.402 106.581 106.581 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 380.492 416.062 499.759 499.759 210.208 210.208 360.171 +test 380.494 416.068 499.756 499.756 210.19 210.19 360.177 + Phonon Phonon Phonon Pseudo Species Species Species Species +benchmark 360.171 468.759 468.759 Si Si Si Si Si +test 360.177 468.763 468.763 Si Si Si Si Si + Total Total d d f f ir ir ir ir ir ir p p q +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 + q q q q q q q q q q q s s +benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phon-born.param .param) 2> test.err.141216.inp=Si2-phon-born.param >&2 && mv $(basename Si2-phon-born.param .param).castep test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phon-born.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01651 0.0 0.0 0.0 -1.01651 0.0 0.0 +test -1.01652 0.0 0.0 0.0 -1.01652 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01651 -1.01651 0.0 0.0 0.0 -1.01651 +test 0.0 -1.01652 -1.01652 0.0 0.0 0.0 -1.01652 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01651 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01652 0.0 0.0 -215.12804997 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo +benchmark -0.026685 -0.026685 -0.026685 523.065 523.065 523.065 Si +test -0.026685 -0.026685 -0.026685 523.065 523.065 523.065 Si + Species Species Species Species Total Total d d f f ir ir +benchmark Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 +test Si Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 + ir ir ir ir p p q q q s s +benchmark 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 +test 0.0 0.0 0.0 0.0 2.68 2.68 0.0 0.0 0.0 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon.param .param) 2> test.err.141216.inp=Si2-phonon.param >&2 && mv $(basename Si2-phonon.param .param).castep test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 66.9637 523.065 523.065 523.065 151.995 +test -0.026685 -0.026685 66.9637 523.065 523.065 523.065 151.997 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 151.995 416.934 416.934 466.394 466.394 106.529 106.529 +test 151.997 416.935 416.935 466.394 466.394 106.529 106.529 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 380.509 416.088 499.753 499.753 210.209 210.209 360.184 +test 380.509 416.088 499.753 499.753 210.21 210.21 360.183 + Phonon Phonon Phonon Pseudo Species Species Species Species +benchmark 360.184 468.749 468.749 Si Si Si Si Si +test 360.183 468.749 468.749 Si Si Si Si Si + Total Total d d f f ir ir ir ir ir ir p p q +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 + q q q q q q q q q q q s s +benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-phonon-dm.param .param) 2> test.err.141216.inp=Si2-phonon-dm.param >&2 && mv $(basename Si2-phonon-dm.param .param).castep test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-phonon-dm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-phonon. +Passed. + Born Born Born Born Born Born Born +benchmark -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 +test -1.01675 0.0 0.0 0.0 -1.01675 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 +test 0.0 -1.01675 -1.01675 0.0 0.0 0.0 -1.01675 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 +test 0.0 0.0 0.0 -1.01675 0.0 0.0 -215.12804997 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 +test 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.58 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 -0.026685 66.9637 523.06 523.06 523.06 151.96 +test -0.026685 -0.026685 66.9637 523.06 523.06 523.06 151.961 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 151.96 416.931 416.931 466.399 466.399 106.498 106.498 +test 151.961 416.931 416.931 466.4 466.4 106.498 106.498 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 380.478 416.064 499.774 499.774 210.229 210.229 360.177 +test 380.478 416.065 499.773 499.773 210.229 210.229 360.177 + Phonon Phonon Phonon Pseudo Species Species Species Species +benchmark 360.177 468.737 468.737 Si Si Si Si Si +test 360.177 468.737 468.737 Si Si Si Si Si + Total Total d d f f ir ir ir ir ir ir p p q +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.68 2.68 0.0 + q q q q q q q q q q q s s +benchmark 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 +test 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.5 0.5 0.75 0.25 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-raman.param .param) 2> test.err.141216.inp=Si2-raman.param >&2 && mv $(basename Si2-raman.param .param).castep test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-raman + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-raman. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-raman.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-raman. +Passed. + Born Born Born Born Born Born Born +benchmark -1.08357 0.0 0.0 0.0 -1.08357 0.0 0.0 +test -1.08357 0.0 0.0 0.0 -1.08357 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 -1.08357 -1.08357 0.0 0.0 0.0 -1.08357 +test 0.0 -1.08357 -1.08357 0.0 0.0 0.0 -1.08357 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.08357 0.0 0.0 -215.54241143 0.0 +test 0.0 0.0 0.0 -1.08357 0.0 0.0 -215.54241143 0.0 + Force Force Force Force Force Identity_Diff Ion Ion Ion Ion PS_Energy +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 +test 0.0 -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 1.0 2.0 -101.863 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 2.72148 2.72148 2.72148 524.271 524.271 524.271 2.72148 2.72148 +test 2.4714 2.4714 2.4714 524.269 524.269 524.269 2.4714 2.4714 + Phonon Phonon Phonon Phonon Pseudo Raman Raman Raman Raman +benchmark 68.9891 524.271 524.271 524.271 Si 0.0 0.0 0.0 6946.87 +test 68.9797 524.269 524.269 524.269 Si 0.0 0.0 0.0 6949.45 + Raman Raman Species Species Species Species Total Total d d +benchmark 6947.38 6947.12 Si Si Si Si 4.0 4.0 0.0 0.0 +test 6949.45 6949.45 Si Si Si Si 4.0 4.0 0.0 0.0 + f f ir ir ir ir ir ir ir ir ir ir ir ir p p q +benchmark 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 +test 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.67 2.67 0.0 + q q q q q s s +benchmark 0.0 0.0 0.0 0.0 0.0 1.33 1.33 +test 0.0 0.0 0.0 0.0 0.0 1.33 1.33 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-rs-asr + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-rs-asr. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-rs-asr. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 +test 0.0 1.0 2.0 -102.1063 -7.1e-05 -7.1e-05 -7.1e-05 500.451 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 500.451 500.451 83.4305 83.4305 228.932 434.274 483.78 +test 500.451 500.451 83.4305 83.4305 228.932 434.274 483.78 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 483.78 55.9294 55.9294 288.409 455.919 455.919 456.514 +test 483.78 55.9294 55.9294 288.409 455.919 455.919 456.514 + Phonon Phonon Phonon Phonon Phonon Phonon Pseudo Species +benchmark 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si +test 95.8908 163.495 313.316 380.206 460.52 461.943 Si Si + Species Total Total d d f f p p q q q +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 0.0 0.0 + q q q q q q q q q s +benchmark 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 +test 0.0 0.333 0.0 0.0 0.333 0.333 0.333 -0.333 -0.333 1.34 + s +benchmark 1.34 +test 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-sc-spherical.param .param) 2> test.err.141216.inp=Si2-sc-spherical.param >&2 && mv $(basename Si2-sc-spherical.param .param).castep test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-super-sph + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-super-sph. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc-spherical.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-super-sph. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 494.119 494.119 494.119 138.059 172.342 315.97 379.889 +test 494.119 494.119 494.119 138.059 172.342 315.97 379.889 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 463.089 474.44 143.753 143.753 247.059 427.919 472.745 +test 463.089 474.44 143.753 143.753 247.059 427.919 472.745 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 +test 472.745 84.2245 84.2245 237.649 433.216 486.888 486.888 + Pseudo Species Species Total Total d d f f p p q +benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 +test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 + q q q q q q q q q q +benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 +test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 + q s s +benchmark 0.333 1.34 1.34 +test 0.333 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-sc.param .param) 2> test.err.141216.inp=Si2-sc.param >&2 && mv $(basename Si2-sc.param .param).castep test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-supercell + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-supercell. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-sc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-supercell. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -216.09794109 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -102.1063 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 500.451 500.451 500.451 95.891 163.495 313.316 380.206 +test 500.451 500.451 500.451 95.891 163.495 313.316 380.206 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 460.52 461.943 55.9311 55.9311 288.41 455.919 455.919 +test 460.52 461.943 55.9311 55.9311 288.41 455.919 455.919 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 +test 456.515 83.4297 83.4297 228.933 434.274 483.781 483.781 + Pseudo Species Species Total Total d d f f p p q +benchmark Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 +test Si Si Si 4.0 4.0 0.0 0.0 0.0 0.0 2.66 2.66 0.0 + q q q q q q q q q q +benchmark 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 +test 0.0 0.0 -0.333 -0.333 0.333 0.333 0.333 0.0 0.333 0.333 + q s s +benchmark 0.333 1.34 1.34 +test 0.333 1.34 1.34 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-thermo.param .param) 2> test.err.141216.inp=Si2-thermo.param >&2 && mv $(basename Si2-thermo.param .param).castep test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-thermo + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-thermo. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-thermo.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Phonon/Si2-thermo. +Passed. + Charge Charge Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) +benchmark 0.0 0.0 0.0 14.857 30.902 39.294 +test 0.0 0.0 0.0 14.858 30.902 39.294 + Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) Cv(J/mol/K) +benchmark 43.362 45.52 46.777 47.565 48.09 +test 43.362 45.52 46.777 47.565 48.09 + Cv(J/mol/K) Cv(J/mol/K) E(eV) E(eV) E(eV) E(eV) E(eV) +benchmark 48.456 48.721 0.125988 0.131825 0.15619 0.193104 0.236175 +test 48.456 48.721 0.125987 0.131824 0.156189 0.193104 0.236175 + E(eV) E(eV) E(eV) E(eV) E(eV) E(eV) Energy +benchmark 0.282343 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 +test 0.282343 0.330227 0.379146 0.428733 0.478775 0.529141 -215.12804997 + F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) F(eV) +benchmark 0.125988 0.123325 0.106759 0.074412 0.028472 -0.02875 -0.095445 +test 0.125987 0.123323 0.106755 0.074406 0.028464 -0.02876 -0.095457 + F(eV) F(eV) F(eV) F(eV) Force Force Force Force Force +benchmark -0.170247 -0.252109 -0.340215 -0.433912 0.0 0.0 0.0 0.0 0.0 +test -0.170261 -0.252125 -0.340233 -0.433932 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 0.0 1.0 2.0 -101.58 129.737 129.737 394.687 +test 0.0 0.0 1.0 2.0 -101.58 129.727 129.727 394.688 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 430.352 461.802 461.802 115.146 125.367 358.819 428.197 +test 430.351 461.805 461.805 115.116 125.335 358.824 428.199 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 498.981 501.878 165.522 188.063 369.99 376.633 473.8 +test 498.985 501.883 165.512 188.049 369.988 376.632 473.807 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 482.485 135.489 180.958 320.511 434.662 485.144 499.351 +test 482.49 135.475 180.933 320.512 434.661 485.151 499.357 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 173.6 208.69 343.857 378.054 478.385 489.014 141.249 +test 173.589 208.672 343.856 378.052 478.394 489.02 141.231 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 184.484 281.662 448.891 495.915 503.267 136.822 181.101 +test 184.459 281.656 448.894 495.924 503.275 136.802 181.074 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 284.47 448.797 496.742 505.153 136.092 170.2 297.36 +test 284.463 448.8 496.75 505.161 136.072 170.173 297.355 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 447.669 496.325 502.988 146.355 164.959 324.071 446.828 +test 447.672 496.332 502.994 146.346 164.945 324.07 446.827 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 477.598 486.459 130.519 137.365 406.72 409.727 461.699 +test 477.603 486.464 130.509 137.354 406.72 409.727 461.703 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 466.059 116.476 124.758 377.898 411.453 498.876 501.048 +test 466.062 116.446 124.725 377.911 411.447 498.881 501.052 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 139.391 140.424 386.742 419.604 466.428 467.428 147.753 +test 139.381 140.413 386.742 419.602 466.432 467.432 147.748 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 214.535 352.161 383.219 471.01 494.188 124.051 144.605 +test 214.515 352.158 383.213 471.021 494.194 124.026 144.575 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 328.273 441.789 497.389 502.617 113.269 123.539 319.408 +test 328.273 441.793 497.395 502.622 113.24 123.508 319.408 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 457.164 500.919 504.283 114.524 120.536 305.031 465.162 +test 457.171 500.922 504.287 114.494 120.506 305.03 465.17 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 504.023 504.063 120.584 138.874 288.069 468.691 500.954 +test 504.026 504.067 120.56 138.847 288.067 468.697 500.958 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 505.247 131.133 156.705 277.523 469.786 495.602 503.111 +test 505.252 131.117 156.682 277.521 469.789 495.606 503.116 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 150.127 208.069 333.926 395.896 484.091 500.931 139.46 +test 150.116 208.041 333.923 395.894 484.102 500.939 139.452 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 162.043 305.476 463.169 479.318 492.706 125.058 162.687 +test 162.029 305.475 463.169 479.322 492.71 125.034 162.664 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 255.142 473.621 503.386 506.516 127.936 158.222 262.368 +test 255.137 473.625 503.392 506.522 127.914 158.2 262.364 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 472.682 502.374 504.679 143.514 146.375 348.872 446.624 +test 472.686 502.379 504.684 143.505 146.365 348.872 446.623 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 471.176 475.277 110.35 110.35 335.998 450.39 502.817 +test 471.179 475.281 110.317 110.317 336.0 450.398 502.82 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 502.817 143.327 160.969 390.219 395.71 466.744 475.451 +test 502.82 143.318 160.957 390.217 395.709 466.749 475.455 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 166.047 218.87 339.587 378.082 477.458 493.681 156.529 +test 166.037 218.85 339.584 378.081 477.468 493.687 156.515 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 198.045 307.866 422.292 487.552 496.914 106.416 114.386 +test 198.022 307.861 422.292 487.561 496.92 106.386 114.36 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 259.608 487.868 507.446 508.689 109.112 116.922 275.44 +test 259.607 487.876 507.449 508.692 109.086 116.892 275.439 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 481.697 504.432 508.018 148.599 201.414 306.469 421.441 +test 481.706 504.434 508.021 148.585 201.387 306.462 421.443 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 489.19 502.416 106.731 106.731 291.956 476.326 506.155 +test 489.201 502.424 106.699 106.699 291.955 476.336 506.158 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 506.155 125.297 155.249 337.881 431.971 493.239 501.972 +test 506.158 125.275 155.22 337.883 431.972 493.244 501.978 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 138.435 189.594 345.355 405.256 484.809 500.256 150.224 +test 138.422 189.566 345.361 405.25 484.817 500.263 150.214 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 220.427 324.14 395.221 482.688 502.812 151.645 229.561 +test 220.399 324.132 395.22 482.7 502.82 151.639 229.537 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 338.437 378.285 475.709 499.629 161.434 214.568 341.369 +test 338.429 378.282 475.722 499.636 161.424 214.545 341.369 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 381.912 479.28 495.038 148.772 189.012 364.056 393.959 +test 381.908 479.29 495.044 148.765 188.997 364.054 393.955 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 469.156 485.406 148.127 217.727 342.657 385.119 478.209 +test 469.164 485.411 148.119 217.702 342.657 385.112 478.221 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 499.669 152.266 170.4 303.785 448.148 488.853 490.252 +test 499.676 152.254 170.384 303.782 448.148 488.858 490.258 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 123.86 139.316 243.711 489.108 500.4 507.732 141.931 +test 123.845 139.3 243.709 489.112 500.404 507.735 141.914 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 189.99 318.041 420.789 490.867 503.726 142.308 189.164 +test 189.961 318.036 420.79 490.877 503.734 142.302 189.148 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 375.037 387.763 466.197 485.929 159.96 205.664 335.068 +test 375.034 387.759 466.206 485.934 159.95 205.643 335.068 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 396.378 479.713 493.028 157.58 188.606 320.376 422.685 +test 396.375 479.722 493.035 157.568 188.587 320.374 422.684 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 483.489 490.833 117.007 123.292 346.568 437.333 500.632 +test 483.496 490.839 116.977 123.26 346.571 437.338 500.636 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 501.804 144.487 148.819 306.252 467.727 480.695 489.292 +test 501.808 144.479 148.809 306.251 467.728 480.698 489.295 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 143.064 178.07 307.333 445.708 484.394 495.622 123.819 +test 143.052 178.05 307.331 445.708 484.399 495.629 123.812 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 128.288 232.802 496.552 497.875 510.341 111.394 119.927 +test 128.279 232.799 496.554 497.877 510.343 111.381 119.917 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 210.285 501.704 505.077 513.862 62.592 64.6265 130.332 +test 210.283 501.706 505.08 513.864 62.5797 64.6189 130.332 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 517.909 518.126 521.319 46.266 59.1777 118.08 519.435 +test 517.91 518.126 521.319 46.2472 59.1726 118.081 519.436 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 520.337 521.055 78.4411 90.5965 161.531 513.584 514.206 +test 520.338 521.054 78.4233 90.5885 161.531 513.585 514.207 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 519.061 31.0857 31.0857 91.3365 521.959 522.089 522.089 +test 519.062 31.077 31.077 91.3384 521.96 522.089 522.089 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 84.8384 85.2989 178.751 511.659 513.851 517.385 140.606 +test 84.8169 85.2842 178.752 511.663 513.852 517.386 140.595 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 158.123 284.827 469.21 488.799 497.587 139.839 146.629 +test 158.108 284.825 469.211 488.803 497.591 139.831 146.62 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 329.907 463.617 472.092 480.635 111.176 111.176 373.769 +test 329.907 463.616 472.095 480.638 111.142 111.142 373.779 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 421.347 501.033 501.033 127.67 156.806 366.112 405.475 +test 421.347 501.036 501.036 127.648 156.775 366.123 405.468 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 493.009 501.447 142.43 188.809 351.491 410.511 468.913 +test 493.015 501.454 142.423 188.793 351.489 410.506 468.921 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 487.725 136.311 160.758 379.503 412.227 464.017 476.719 +test 487.731 136.303 160.745 379.501 412.224 464.023 476.723 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 42.0505 42.0505 93.3559 521.045 521.045 522.891 -0.026685 +test 42.0476 42.0476 93.3539 521.045 521.045 522.891 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.026685 66.9635 523.064 523.064 523.064 -0.026685 -0.026685 +test -0.026685 66.9635 523.064 523.064 523.064 -0.026685 -0.026685 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 66.9635 523.064 523.064 523.064 145.0 163.129 360.241 +test 66.9635 523.064 523.064 523.064 144.991 163.116 360.24 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 421.822 469.596 478.309 139.545 163.897 344.33 439.561 +test 421.82 469.601 478.314 139.537 163.884 344.329 439.559 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 469.306 482.451 158.451 170.953 338.223 423.809 480.355 +test 469.31 482.455 158.44 170.939 338.222 423.807 480.359 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 480.43 121.708 146.36 272.579 471.972 503.745 505.657 +test 480.436 121.682 146.335 272.575 471.978 503.75 505.662 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 89.5539 113.408 193.75 506.864 511.833 514.581 111.176 +test 89.5264 113.395 193.75 506.868 511.836 514.582 111.163 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 119.73 221.245 499.997 504.438 512.595 137.321 159.452 +test 119.711 221.244 500.001 504.44 512.597 137.305 159.434 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 267.337 471.542 498.421 500.845 138.78 176.492 332.272 +test 267.334 471.545 498.426 500.85 138.762 176.463 332.271 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 419.483 491.668 501.784 113.847 138.867 230.139 492.041 +test 419.483 491.677 501.791 113.823 138.849 230.136 492.044 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 506.593 509.179 98.0225 99.6164 180.414 509.337 509.908 +test 506.597 509.182 98.0147 99.6055 180.411 509.339 509.909 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 518.146 70.1713 84.3664 162.375 514.712 515.956 518.082 +test 518.148 70.1466 84.3549 162.378 514.715 515.957 518.082 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 59.2234 59.2234 139.806 518.065 519.319 519.319 122.972 +test 59.2066 59.2066 139.809 518.068 519.32 519.32 122.951 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 149.191 301.32 460.506 495.439 503.936 80.8175 80.8175 +test 149.163 301.319 460.511 495.443 503.941 80.8125 80.8125 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 145.389 514.774 514.774 521.344 149.661 192.353 317.862 +test 145.385 514.775 514.775 521.345 149.647 192.328 317.859 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 420.988 487.506 498.222 150.782 199.816 341.662 395.64 +test 420.988 487.515 498.229 150.769 199.79 341.665 395.635 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 484.445 498.366 108.301 134.254 231.712 492.556 508.443 +test 484.455 498.373 108.274 134.234 231.71 492.561 508.448 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 509.458 130.337 147.601 264.01 483.445 492.058 503.967 +test 509.461 130.327 147.585 264.008 483.448 492.06 503.97 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 81.9558 81.9558 192.524 509.991 515.223 515.223 141.52 +test 81.9321 81.9321 192.526 509.996 515.223 515.223 141.506 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 192.438 347.998 396.756 486.735 501.987 112.541 112.541 +test 192.409 348.0 396.751 486.745 501.994 112.535 112.535 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 202.099 504.21 504.21 516.027 91.4244 102.74 211.39 +test 202.095 504.211 504.211 516.029 91.3961 102.721 211.391 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 504.364 511.6 513.678 151.474 209.933 343.74 392.045 +test 504.37 511.601 513.68 151.466 209.913 343.739 392.039 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 474.288 493.655 143.866 203.816 336.055 407.453 476.187 +test 474.298 493.662 143.857 203.794 336.056 407.447 476.197 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 495.858 154.844 222.046 320.699 395.501 482.116 501.106 +test 495.865 154.834 222.02 320.691 395.501 482.128 501.114 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 146.888 208.229 300.499 421.333 489.213 504.561 165.988 +test 146.874 208.201 300.49 421.334 489.224 504.569 165.978 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 209.389 350.731 376.706 475.295 489.641 181.991 201.893 +test 209.37 350.729 376.704 475.304 489.646 181.978 201.877 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 355.289 367.132 478.296 484.804 140.726 183.468 322.486 +test 355.289 367.132 478.303 484.809 140.717 183.45 322.486 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 437.282 476.592 492.924 97.795 97.795 243.862 496.318 +test 437.279 476.599 492.93 97.7663 97.7663 243.862 496.326 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 510.545 510.545 100.295 103.94 228.161 499.972 508.994 +test 510.546 510.546 100.274 103.913 228.162 499.979 508.995 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 512.59 97.1311 112.46 202.19 504.9 509.832 514.451 +test 512.591 97.1088 112.445 202.19 504.904 509.835 514.452 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 133.274 133.274 257.284 490.671 490.671 504.662 137.996 +test 133.268 133.268 257.282 490.672 490.672 504.663 137.989 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 144.17 283.369 481.13 484.166 496.929 134.488 140.447 +test 144.161 283.368 481.131 484.169 496.931 134.478 140.437 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon 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466.995 466.995 138.229 178.5 +test 136.555 354.135 461.114 466.998 466.998 138.212 178.47 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 357.434 398.209 489.177 500.877 134.183 141.079 371.537 +test 357.441 398.201 489.185 500.885 134.174 141.068 371.537 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 439.552 464.309 469.469 134.485 169.422 310.643 444.118 +test 439.551 464.313 469.472 134.467 169.396 310.642 444.12 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 491.45 500.966 147.991 187.56 336.157 420.051 474.657 +test 491.455 500.973 147.982 187.543 336.156 420.048 474.664 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 489.075 161.199 165.743 369.756 398.11 474.929 475.167 +test 489.081 161.188 165.731 369.755 398.108 474.935 475.171 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 163.505 189.602 347.388 398.106 476.33 484.831 129.533 +test 163.495 189.586 347.387 398.103 476.337 484.836 129.511 + Phonon 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+benchmark 1.32 1.32 +test 1.32 1.32 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-qc-nc.param .param) 2> test.err.141216.inp=Si2-ps-qc-nc.param >&2 && mv $(basename Si2-ps-qc-nc.param .param).castep test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-qc-nc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Energy +benchmark 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87132649 +test 0.0 0.0 -0.50390707 -0.24687965 -0.0161581 -309.87127973 + Energy Energy Force Force Force Force +benchmark -309.87752625 -309.88436734 -0.80492 -0.80492 -0.80492 0.80492 +test -309.8774795 -309.88432058 -0.80492 -0.80492 -0.80492 0.80492 + Force Force FreeEnergy FreeEnergy FreeEnergy +benchmark 0.80492 0.80492 -309.87134749 -309.8775472 -309.88438786 +test 0.80492 0.80492 -309.87130073 -309.87750044 -309.8843411 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Stress +benchmark 0.00325 1.0 2.0 -149.0004 Si Si Si 1.30259 +test 0.00325 1.0 2.0 -149.0003 Si Si Si 1.30259 + Stress Stress Stress Stress Stress Total Total d d +benchmark -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 +test -1.06828 -1.06828 1.30259 -1.06828 1.30259 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 +test -0.383039 0.0 0.0 2.64 2.64 1.36 1.36 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-tm.param .param) 2> test.err.141216.inp=Si2-ps-tm.param >&2 && mv $(basename Si2-ps-tm.param .param).castep test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-tm.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Eigenvalue Eigenvalue Energy Energy +benchmark 0.0 0.0 -0.3999789 -0.15318352 -216.25488604 -216.26193545 +test 0.0 0.0 -0.3999789 -0.15318352 -216.25488608 -216.26193545 + Energy Force Force Force Force Force Force +benchmark -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 +test -216.26807361 -0.8139 -0.8139 -0.8139 0.8139 0.8139 0.8139 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -216.25491711 -216.26196736 -216.26810532 0.00548 1.0 2.0 +test -216.25491714 -216.26196736 -216.26810532 0.00548 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -102.0601 Si Si Si 1.96594 -1.00881 -1.00881 1.96594 +test -102.0601 Si Si Si 1.96608 -1.0088 -1.0088 1.96608 + Stress Stress Total Total d d dEtot/dlogE f f p p +benchmark -1.00881 1.96594 4.0 4.0 0.0 0.0 -0.574604 0.0 0.0 2.65 2.65 +test -1.0088 1.96608 4.0 4.0 0.0 0.0 -0.574603 0.0 0.0 2.65 2.65 + s s +benchmark 1.35 1.35 +test 1.35 1.35 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-wc.param .param) 2> test.err.141216.inp=Si2-ps-wc.param >&2 && mv $(basename Si2-ps-wc.param .param).castep test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-wc.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -338.80709841 -338.8177851 -338.8282318 -0.82694 +test 0.0 0.0 -338.80713791 -338.81782461 -338.8282713 -0.82693 + Force Force Force Force Force FreeEnergy +benchmark -0.82694 -0.82694 0.82694 0.82694 0.82694 -338.80711746 +test -0.82693 -0.82693 0.82693 0.82693 0.82693 -338.80715696 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -338.81780441 -338.82825188 0.0 1.0 2.0 -163.6992 Si +test -338.81784392 -338.82829139 0.0 1.0 2.0 -163.6992 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -1.35726 -1.69484 -1.69484 -1.35726 -1.69484 -1.35726 +test Si Si -1.35722 -1.69484 -1.69484 -1.35722 -1.69484 -1.35722 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.39204 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-pbe.param .param) 2> test.err.141216.inp=Si2-ps-pbe.param >&2 && mv $(basename Si2-ps-pbe.param .param).castep test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -340.9110504 -340.92197861 -340.93266218 -0.85043 +test 0.0 0.0 -340.91109023 -340.92201845 -340.93270201 -0.85043 + Force Force Force Force Force FreeEnergy +benchmark -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.91105526 +test -0.85043 -0.85043 0.85043 0.85043 0.85043 -340.9110951 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -340.92198353 -340.9326673 0.0 1.0 2.0 -165.0408 Si +test -340.92202337 -340.93270714 0.0 1.0 2.0 -165.0408 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -4.08433 -2.0902 -2.0902 -4.08433 -2.0902 -4.08433 +test Si Si -4.08429 -2.09021 -2.09021 -4.08429 -2.09021 -4.08429 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.4009 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-pw91.param .param) 2> test.err.141216.inp=Si2-ps-pw91.param >&2 && mv $(basename Si2-ps-pw91.param .param).castep test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pw91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -341.93770011 -341.94879782 -341.95966345 -0.84915 +test 0.0 0.0 -341.93774014 -341.94883785 -341.95970348 -0.84914 + Force Force Force Force Force FreeEnergy +benchmark -0.84915 -0.84915 0.84915 0.84915 0.84915 -341.93770425 +test -0.84914 -0.84914 0.84914 0.84914 0.84914 -341.93774428 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -341.94880201 -341.95966783 0.0 1.0 2.0 -165.0408 Si +test -341.94884204 -341.95970786 0.0 1.0 2.0 -165.0408 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -3.88988 -2.04804 -2.04804 -3.88988 -2.04804 -3.88988 +test Si Si -3.88983 -2.04805 -2.04805 -3.88983 -2.04805 -3.88983 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.407425 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-rpbe.param .param) 2> test.err.141216.inp=Si2-ps-rpbe.param >&2 && mv $(basename Si2-ps-rpbe.param .param).castep test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-rpbe.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -341.1235809 -341.13492784 -341.14601297 -0.85973 +test 0.0 0.0 -341.12362143 -341.13496837 -341.1460535 -0.85973 + Force Force Force Force Force FreeEnergy +benchmark -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12358282 +test -0.85973 -0.85973 0.85973 0.85973 0.85973 -341.12362335 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -341.13492978 -341.14601499 0.0 1.0 2.0 -165.4421 Si +test -341.13497031 -341.14605552 0.0 1.0 2.0 -165.4422 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -6.27349 -2.41168 -2.41168 -6.27349 -2.41168 -6.27349 +test Si Si -6.27348 -2.41168 -2.41168 -6.27348 -2.41168 -6.27348 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.416111 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si2-ps-pbesol.param .param) 2> test.err.141216.inp=Si2-ps-pbesol.param >&2 && mv $(basename Si2-ps-pbesol.param .param).castep test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si2-ps-pbesol.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Gen. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -337.80497985 -337.81577604 -337.82632598 -0.82967 +test 0.0 0.0 -337.80501911 -337.8158153 -337.82636524 -0.82967 + Force Force Force Force Force FreeEnergy +benchmark -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.80500103 +test -0.82967 -0.82967 0.82967 0.82967 0.82967 -337.80504029 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -337.81579749 -337.82634828 0.0 1.0 2.0 -163.1577 Si +test -337.81583676 -337.82638754 0.0 1.0 2.0 -163.1577 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 +test Si Si -1.48392 -1.6566 -1.6566 -1.48392 -1.6566 -1.48392 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 +test 4.0 4.0 0.0 0.0 -0.395987 0.0 0.0 2.63 2.63 1.37 1.37 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -690.5423 Rb +test 0.0 -690.5424 Rb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3229.7549 Bk +test 0.0 -3229.7549 Bk + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -848.0937 Fe +test 0.0 -848.0938 Fe + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1021.5098 Ba +test 0.0 -1021.5098 Ba + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1000.9358 Ca +test 0.0 -1000.9358 Ca + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -8430.1918 Ta +test 0.0 -8430.1911 Ta + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6911.6385 Rf +test 0.0 -6911.6384 Rf + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -13050.1792 Pt +test 0.0 -13050.1788 Pt + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1585.3801 Ti +test 0.0 -1585.3801 Ti + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -598.8572 Ar +test 0.0 -598.8572 Ar + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1713.9251 In +test 0.0 -1713.9251 In + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5710.8791 Tm +test 0.0 -5710.879 Tm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5081.3755 Er +test 0.0 -5081.3756 Er + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1671.1769 Cu +test 0.0 -1671.1769 Cu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1439.2003 Pr +test 0.0 -1439.2003 Pr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7865.2364 Hf +test 0.0 -7865.2364 Hf + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -162.9815 Si +test 0.0 -162.9815 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -384.0105 Be +test 0.0 -384.0105 Be + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2529.1745 Am +test 0.0 -2529.1744 Am + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2119.4403 Bi +test 0.0 -2119.4404 Bi + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -82.5673 B +test 0.0 -82.5673 B + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3155.6612 Rn +test 0.0 -3155.6613 Rn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1647.0769 Nb +test 0.0 -1647.0768 Nb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4002.7947 Ag +test 0.0 -4002.7947 Ag + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3586.3022 Cf +test 0.0 -3586.3023 Cf + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1526.7302 Th +test 0.0 -1526.7301 Th + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3236.3526 Gd +test 0.0 -3236.3524 Gd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1570.5411 Pa +test 0.0 -1570.5413 Pa + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2404.1212 Sm +test 0.0 -2404.1215 Sm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -564.019 Te +test 0.0 -564.0191 Te + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -655.97 F +test 0.0 -655.97 F + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1068.4808 Y +test 0.0 -1068.4808 Y + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1286.6816 Zr +test 0.0 -1286.6816 Zr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3421.8524 Se +test 0.0 -3421.8523 Se + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2431.9266 Po +test 0.0 -2431.9265 Po + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -197.13 Li +test 0.0 -197.13 Li + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -76.8476 He +test 0.0 -76.8476 He + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6264.4993 Lr +test 0.0 -6264.4993 Lr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -9246.9994 W +test 0.0 -9246.9997 W + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2030.1096 Zn +test 0.0 -2030.1095 Zn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -772.5685 Cs +test 0.0 -772.5684 Cs + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5599.504 Hs +test 0.0 -5599.5041 Hs + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6383.1548 Yb +test 0.0 -6383.1548 Yb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1987.3208 Np +test 0.0 -1987.3206 Np + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3677.0709 Tb +test 0.0 -3677.0708 Tb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -431.499 O +test 0.0 -431.499 O + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1085.0875 Co +test 0.0 -1085.0876 Co + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1925.9737 Mo +test 0.0 -1925.9737 Mo + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2534.0786 Ge +test 0.0 -2534.0787 Ge + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -952.7522 Ne +test 0.0 -952.7522 Ne + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2376.1593 Sb +test 0.0 -2376.1593 Sb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2850.9553 Cm +test 0.0 -2850.9554 Cm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5126.0298 Md +test 0.0 -5126.0298 Md + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1461.1834 Cd +test 0.0 -1461.1834 Cd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -11043.5261 Os +test 0.0 -11043.5243 Os + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -213.7541 P +test 0.0 -213.7541 P + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4111.3711 Db +test 0.0 -4111.3712 Db + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -969.6266 La +test 0.0 -969.6264 La + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2039.9405 Sn +test 0.0 -2039.9405 Sn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -786.0252 I +test 0.0 -786.0248 I + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -10128.1486 Re +test 0.0 -10128.1487 Re + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -461.7458 Br +test 0.0 -461.7459 Br + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -105.1298 Al +test 0.0 -105.1298 Al + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1682.7148 Mg +test 0.0 -1682.7147 Mg + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3490.4717 Pd +test 0.0 -3490.4717 Pd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3024.4927 Rh +test 0.0 -3024.4927 Rh + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4627.3553 Ho +test 0.0 -4627.3552 Ho + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12010.123 Ir +test 0.0 -12010.1253 Ir + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -267.3915 N +test 0.0 -267.3915 N + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1303.9217 Na +test 0.0 -1303.9217 Na + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -648.3264 Mn +test 0.0 -648.3264 Mn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -695.7809 Xe +test 0.0 -695.7808 Xe + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1349.3505 Ni +test 0.0 -1349.3506 Ni + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1183.4398 Fr +test 0.0 -1183.44 Fr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4084.0573 Es +test 0.0 -4084.0573 Es + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1188.1904 Ac +test 0.0 -1188.1903 Ac + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5384.5061 Pb +test 0.0 -5384.5061 Pb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12.008 H +test 0.0 -12.008 H + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4581.4203 Sg +test 0.0 -4581.4204 Sg + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1278.0562 Ra +test 0.0 -1278.0564 Ra + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4281.4099 Hg +test 0.0 -4281.4099 Hg + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -299.177 S +test 0.0 -299.177 S + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -876.0173 Sr +test 0.0 -876.0173 Sr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2780.3945 At +test 0.0 -2780.3944 At + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7105.0246 Lu +test 0.0 -7105.0247 Lu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1763.6103 U +test 0.0 -1763.6102 U + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4653.4304 Fm +test 0.0 -4653.4304 Fm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -14130.2317 Au +test 0.0 -14130.2312 Au + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1737.7118 Nd +test 0.0 -1737.7117 Nd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -420.3419 Cl +test 0.0 -420.3419 Cl + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1941.1203 V +test 0.0 -1941.1203 V + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4810.1759 Tl +test 0.0 -4810.1759 Tl + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4090.3275 Dy +test 0.0 -4090.3276 Dy + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -147.7086 C +test 0.0 -147.7086 C + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5076.9892 Bh +test 0.0 -5076.9891 Bh + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1267.7626 Sc +test 0.0 -1267.7626 Sc + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2757.3917 Eu +test 0.0 -2757.3918 Eu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6150.8295 Mt +test 0.0 -6150.8296 Mt + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1240.9833 Ce +test 0.0 -1240.9832 Ce + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2145.2576 Ga +test 0.0 -2145.2577 Ga + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -789.4729 K +test 0.0 -789.4729 K + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2615.0265 Ru +test 0.0 -2615.0266 Ru + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2246.5194 Pu +test 0.0 -2246.5194 Pu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2011.5618 Pm +test 0.0 -2011.5618 Pm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2959.0399 As +test 0.0 -2959.0398 As + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5642.2453 No +test 0.0 -5642.2452 No + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -623.1457 Kr +test 0.0 -623.1455 Kr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2247.824 Tc +test 0.0 -2247.8242 Tc + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-LDA. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2355.3631 Cr +test 0.0 -2355.3631 Cr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ir-OTF.param .param) -dryrun 2> test.err.141216.inp=Ir-OTF.param.args=-dryrun >&2 && mv $(basename Ir-OTF.param .param).castep test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ir-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12000.9135 Ir +test 0.0 -12000.9157 Ir + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Md-OTF.param .param) -dryrun 2> test.err.141216.inp=Md-OTF.param.args=-dryrun >&2 && mv $(basename Md-OTF.param .param).castep test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Md-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5124.9245 Md +test 0.0 -5124.9245 Md + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Y-OTF.param .param) -dryrun 2> test.err.141216.inp=Y-OTF.param.args=-dryrun >&2 && mv $(basename Y-OTF.param .param).castep test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Y-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1067.2886 Y +test 0.0 -1067.2886 Y + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Re-OTF.param .param) -dryrun 2> test.err.141216.inp=Re-OTF.param.args=-dryrun >&2 && mv $(basename Re-OTF.param .param).castep test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Re-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -10118.9272 Re +test 0.0 -10118.9273 Re + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename No-OTF.param .param) -dryrun 2> test.err.141216.inp=No-OTF.param.args=-dryrun >&2 && mv $(basename No-OTF.param .param).castep test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=No-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5638.9476 No +test 0.0 -5638.9476 No + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cr-OTF.param .param) -dryrun 2> test.err.141216.inp=Cr-OTF.param.args=-dryrun >&2 && mv $(basename Cr-OTF.param .param).castep test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2356.5769 Cr +test 0.0 -2356.5769 Cr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Er-OTF.param .param) -dryrun 2> test.err.141216.inp=Er-OTF.param.args=-dryrun >&2 && mv $(basename Er-OTF.param .param).castep test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Er-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5075.9338 Er +test 0.0 -5075.9338 Er + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tb-OTF.param .param) -dryrun 2> test.err.141216.inp=Tb-OTF.param.args=-dryrun >&2 && mv $(basename Tb-OTF.param .param).castep test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3674.7015 Tb +test 0.0 -3674.7013 Tb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nd-OTF.param .param) -dryrun 2> test.err.141216.inp=Nd-OTF.param.args=-dryrun >&2 && mv $(basename Nd-OTF.param .param).castep test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1735.9553 Nd +test 0.0 -1735.9552 Nd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pt-OTF.param .param) -dryrun 2> test.err.141216.inp=Pt-OTF.param.args=-dryrun >&2 && mv $(basename Pt-OTF.param .param).castep test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -13040.8589 Pt +test 0.0 -13040.8585 Pt + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Yb-OTF.param .param) -dryrun 2> test.err.141216.inp=Yb-OTF.param.args=-dryrun >&2 && mv $(basename Yb-OTF.param .param).castep test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Yb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6376.4381 Yb +test 0.0 -6376.438 Yb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Gd-OTF.param .param) -dryrun 2> test.err.141216.inp=Gd-OTF.param.args=-dryrun >&2 && mv $(basename Gd-OTF.param .param).castep test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Gd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3234.4313 Gd +test 0.0 -3234.4312 Gd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Th-OTF.param .param) -dryrun 2> test.err.141216.inp=Th-OTF.param.args=-dryrun >&2 && mv $(basename Th-OTF.param .param).castep test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Th-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1531.6992 Th +test 0.0 -1531.6992 Th + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lu-OTF.param .param) -dryrun 2> test.err.141216.inp=Lu-OTF.param.args=-dryrun >&2 && mv $(basename Lu-OTF.param .param).castep test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7097.5621 Lu +test 0.0 -7097.5621 Lu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename V-OTF.param .param) -dryrun 2> test.err.141216.inp=V-OTF.param.args=-dryrun >&2 && mv $(basename V-OTF.param .param).castep test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=V-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1942.206 V +test 0.0 -1942.206 V + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mn-OTF.param .param) -dryrun 2> test.err.141216.inp=Mn-OTF.param.args=-dryrun >&2 && mv $(basename Mn-OTF.param .param).castep test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -653.0483 Mn +test 0.0 -653.0483 Mn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rf-OTF.param .param) -dryrun 2> test.err.141216.inp=Rf-OTF.param.args=-dryrun >&2 && mv $(basename Rf-OTF.param .param).castep test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6907.4003 Rf +test 0.0 -6907.4002 Rf + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rb-OTF.param .param) -dryrun 2> test.err.141216.inp=Rb-OTF.param.args=-dryrun >&2 && mv $(basename Rb-OTF.param .param).castep test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -689.4583 Rb +test 0.0 -689.4584 Rb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cl-OTF.param .param) -dryrun 2> test.err.141216.inp=Cl-OTF.param.args=-dryrun >&2 && mv $(basename Cl-OTF.param .param).castep test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -420.2279 Cl +test 0.0 -420.2279 Cl + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename S-OTF.param .param) -dryrun 2> test.err.141216.inp=S-OTF.param.args=-dryrun >&2 && mv $(basename S-OTF.param .param).castep test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=S-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -299.1517 S +test 0.0 -299.1517 S + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Np-OTF.param .param) -dryrun 2> test.err.141216.inp=Np-OTF.param.args=-dryrun >&2 && mv $(basename Np-OTF.param .param).castep test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Np-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1987.9523 Np +test 0.0 -1987.9522 Np + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Dy-OTF.param .param) -dryrun 2> test.err.141216.inp=Dy-OTF.param.args=-dryrun >&2 && mv $(basename Dy-OTF.param .param).castep test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Dy-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4086.9065 Dy +test 0.0 -4086.9065 Dy + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Co-OTF.param .param) -dryrun 2> test.err.141216.inp=Co-OTF.param.args=-dryrun >&2 && mv $(basename Co-OTF.param .param).castep test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Co-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1091.049 Co +test 0.0 -1091.0491 Co + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Te-OTF.param .param) -dryrun 2> test.err.141216.inp=Te-OTF.param.args=-dryrun >&2 && mv $(basename Te-OTF.param .param).castep test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Te-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -568.7691 Te +test 0.0 -568.7691 Te + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pb-OTF.param .param) -dryrun 2> test.err.141216.inp=Pb-OTF.param.args=-dryrun >&2 && mv $(basename Pb-OTF.param .param).castep test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5381.507 Pb +test 0.0 -5381.507 Pb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ba-OTF.param .param) -dryrun 2> test.err.141216.inp=Ba-OTF.param.args=-dryrun >&2 && mv $(basename Ba-OTF.param .param).castep test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ba-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1022.8514 Ba +test 0.0 -1022.8514 Ba + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename At-OTF.param .param) -dryrun 2> test.err.141216.inp=At-OTF.param.args=-dryrun >&2 && mv $(basename At-OTF.param .param).castep test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=At-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2781.0055 At +test 0.0 -2781.0053 At + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename N-OTF.param .param) -dryrun 2> test.err.141216.inp=N-OTF.param.args=-dryrun >&2 && mv $(basename N-OTF.param .param).castep test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=N-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -268.0942 N +test 0.0 -268.0942 N + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sn-OTF.param .param) -dryrun 2> test.err.141216.inp=Sn-OTF.param.args=-dryrun >&2 && mv $(basename Sn-OTF.param .param).castep test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2042.8807 Sn +test 0.0 -2042.8807 Sn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ac-OTF.param .param) -dryrun 2> test.err.141216.inp=Ac-OTF.param.args=-dryrun >&2 && mv $(basename Ac-OTF.param .param).castep test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ac-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1190.0281 Ac +test 0.0 -1190.0281 Ac + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tm-OTF.param .param) -dryrun 2> test.err.141216.inp=Tm-OTF.param.args=-dryrun >&2 && mv $(basename Tm-OTF.param .param).castep test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5704.6896 Tm +test 0.0 -5704.6895 Tm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pd-OTF.param .param) -dryrun 2> test.err.141216.inp=Pd-OTF.param.args=-dryrun >&2 && mv $(basename Pd-OTF.param .param).castep test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3489.933 Pd +test 0.0 -3489.933 Pd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ar-OTF.param .param) -dryrun 2> test.err.141216.inp=Ar-OTF.param.args=-dryrun >&2 && mv $(basename Ar-OTF.param .param).castep test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ar-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -599.1025 Ar +test 0.0 -599.1025 Ar + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ho-OTF.param .param) -dryrun 2> test.err.141216.inp=Ho-OTF.param.args=-dryrun >&2 && mv $(basename Ho-OTF.param .param).castep test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ho-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4623.4354 Ho +test 0.0 -4623.4353 Ho + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Na-OTF.param .param) -dryrun 2> test.err.141216.inp=Na-OTF.param.args=-dryrun >&2 && mv $(basename Na-OTF.param .param).castep test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Na-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1306.7187 Na +test 0.0 -1306.7187 Na + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sr-OTF.param .param) -dryrun 2> test.err.141216.inp=Sr-OTF.param.args=-dryrun >&2 && mv $(basename Sr-OTF.param .param).castep test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -874.8875 Sr +test 0.0 -874.8875 Sr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cf-OTF.param .param) -dryrun 2> test.err.141216.inp=Cf-OTF.param.args=-dryrun >&2 && mv $(basename Cf-OTF.param .param).castep test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3585.3585 Cf +test 0.0 -3585.3586 Cf + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Eu-OTF.param .param) -dryrun 2> test.err.141216.inp=Eu-OTF.param.args=-dryrun >&2 && mv $(basename Eu-OTF.param .param).castep test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Eu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2755.0956 Eu +test 0.0 -2755.0957 Eu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Po-OTF.param .param) -dryrun 2> test.err.141216.inp=Po-OTF.param.args=-dryrun >&2 && mv $(basename Po-OTF.param .param).castep test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Po-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2433.1168 Po +test 0.0 -2433.1168 Po + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-OTF.param .param) -dryrun 2> test.err.141216.inp=Si-OTF.param.args=-dryrun >&2 && mv $(basename Si-OTF.param .param).castep test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -164.9816 Si +test 0.0 -164.9816 Si + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H-OTF.param .param) -dryrun 2> test.err.141216.inp=H-OTF.param.args=-dryrun >&2 && mv $(basename H-OTF.param .param).castep test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -12.3526 H +test 0.0 -12.3526 H + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hg-OTF.param .param) -dryrun 2> test.err.141216.inp=Hg-OTF.param.args=-dryrun >&2 && mv $(basename Hg-OTF.param .param).castep test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4278.1101 Hg +test 0.0 -4278.1101 Hg + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ni-OTF.param .param) -dryrun 2> test.err.141216.inp=Ni-OTF.param.args=-dryrun >&2 && mv $(basename Ni-OTF.param .param).castep test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ni-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1355.1402 Ni +test 0.0 -1355.1403 Ni + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename C-OTF.param .param) -dryrun 2> test.err.141216.inp=C-OTF.param.args=-dryrun >&2 && mv $(basename C-OTF.param .param).castep test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=C-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -148.1036 C +test 0.0 -148.1037 C + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename U-OTF.param .param) -dryrun 2> test.err.141216.inp=U-OTF.param.args=-dryrun >&2 && mv $(basename U-OTF.param .param).castep test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=U-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1764.6663 U +test 0.0 -1764.6663 U + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ra-OTF.param .param) -dryrun 2> test.err.141216.inp=Ra-OTF.param.args=-dryrun >&2 && mv $(basename Ra-OTF.param .param).castep test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ra-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1286.4366 Ra +test 0.0 -1286.4368 Ra + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bh-OTF.param .param) -dryrun 2> test.err.141216.inp=Bh-OTF.param.args=-dryrun >&2 && mv $(basename Bh-OTF.param .param).castep test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5078.3228 Bh +test 0.0 -5078.3228 Bh + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename F-OTF.param .param) -dryrun 2> test.err.141216.inp=F-OTF.param.args=-dryrun >&2 && mv $(basename F-OTF.param .param).castep test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=F-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -657.3422 F +test 0.0 -657.3422 F + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tc-OTF.param .param) -dryrun 2> test.err.141216.inp=Tc-OTF.param.args=-dryrun >&2 && mv $(basename Tc-OTF.param .param).castep test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2246.9036 Tc +test 0.0 -2246.9038 Tc + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pa-OTF.param .param) -dryrun 2> test.err.141216.inp=Pa-OTF.param.args=-dryrun >&2 && mv $(basename Pa-OTF.param .param).castep test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pa-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1572.144 Pa +test 0.0 -1572.1442 Pa + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Tl-OTF.param .param) -dryrun 2> test.err.141216.inp=Tl-OTF.param.args=-dryrun >&2 && mv $(basename Tl-OTF.param .param).castep test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Tl-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4806.9746 Tl +test 0.0 -4806.9746 Tl + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Br-OTF.param .param) -dryrun 2> test.err.141216.inp=Br-OTF.param.args=-dryrun >&2 && mv $(basename Br-OTF.param .param).castep test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Br-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -461.3366 Br +test 0.0 -461.3366 Br + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pm-OTF.param .param) -dryrun 2> test.err.141216.inp=Pm-OTF.param.args=-dryrun >&2 && mv $(basename Pm-OTF.param .param).castep test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2009.3974 Pm +test 0.0 -2009.3974 Pm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ne-OTF.param .param) -dryrun 2> test.err.141216.inp=Ne-OTF.param.args=-dryrun >&2 && mv $(basename Ne-OTF.param .param).castep test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ne-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -954.7532 Ne +test 0.0 -954.7532 Ne + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pu-OTF.param .param) -dryrun 2> test.err.141216.inp=Pu-OTF.param.args=-dryrun >&2 && mv $(basename Pu-OTF.param .param).castep test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2246.973 Pu +test 0.0 -2246.973 Pu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ag-OTF.param .param) -dryrun 2> test.err.141216.inp=Ag-OTF.param.args=-dryrun >&2 && mv $(basename Ag-OTF.param .param).castep test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ag-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4002.7798 Ag +test 0.0 -4002.7798 Ag + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename P-OTF.param .param) -dryrun 2> test.err.141216.inp=P-OTF.param.args=-dryrun >&2 && mv $(basename P-OTF.param .param).castep test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=P-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -214.1313 P +test 0.0 -214.1312 P + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Kr-OTF.param .param) -dryrun 2> test.err.141216.inp=Kr-OTF.param.args=-dryrun >&2 && mv $(basename Kr-OTF.param .param).castep test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Kr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -622.7301 Kr +test 0.0 -622.73 Kr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cs-OTF.param .param) -dryrun 2> test.err.141216.inp=Cs-OTF.param.args=-dryrun >&2 && mv $(basename Cs-OTF.param .param).castep test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -772.2528 Cs +test 0.0 -772.2526 Cs + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Lr-OTF.param .param) -dryrun 2> test.err.141216.inp=Lr-OTF.param.args=-dryrun >&2 && mv $(basename Lr-OTF.param .param).castep test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Lr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6260.9072 Lr +test 0.0 -6260.9072 Lr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zn-OTF.param .param) -dryrun 2> test.err.141216.inp=Zn-OTF.param.args=-dryrun >&2 && mv $(basename Zn-OTF.param .param).castep test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2035.4818 Zn +test 0.0 -2035.4817 Zn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ce-OTF.param .param) -dryrun 2> test.err.141216.inp=Ce-OTF.param.args=-dryrun >&2 && mv $(basename Ce-OTF.param .param).castep test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ce-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1239.4767 Ce +test 0.0 -1239.4766 Ce + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ca-OTF.param .param) -dryrun 2> test.err.141216.inp=Ca-OTF.param.args=-dryrun >&2 && mv $(basename Ca-OTF.param .param).castep test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ca-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1001.6457 Ca +test 0.0 -1001.6457 Ca + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Am-OTF.param .param) -dryrun 2> test.err.141216.inp=Am-OTF.param.args=-dryrun >&2 && mv $(basename Am-OTF.param .param).castep test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Am-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2529.1873 Am +test 0.0 -2529.1872 Am + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fm-OTF.param .param) -dryrun 2> test.err.141216.inp=Fm-OTF.param.args=-dryrun >&2 && mv $(basename Fm-OTF.param .param).castep test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4653.4603 Fm +test 0.0 -4653.4602 Fm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Se-OTF.param .param) -dryrun 2> test.err.141216.inp=Se-OTF.param.args=-dryrun >&2 && mv $(basename Se-OTF.param .param).castep test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Se-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3419.6853 Se +test 0.0 -3419.6853 Se + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Zr-OTF.param .param) -dryrun 2> test.err.141216.inp=Zr-OTF.param.args=-dryrun >&2 && mv $(basename Zr-OTF.param .param).castep test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Zr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1285.1516 Zr +test 0.0 -1285.1516 Zr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename As-OTF.param .param) -dryrun 2> test.err.141216.inp=As-OTF.param.args=-dryrun >&2 && mv $(basename As-OTF.param .param).castep test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=As-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2957.3384 As +test 0.0 -2957.3384 As + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Xe-OTF.param .param) -dryrun 2> test.err.141216.inp=Xe-OTF.param.args=-dryrun >&2 && mv $(basename Xe-OTF.param .param).castep test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Xe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -696.845 Xe +test 0.0 -696.8449 Xe + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ru-OTF.param .param) -dryrun 2> test.err.141216.inp=Ru-OTF.param.args=-dryrun >&2 && mv $(basename Ru-OTF.param .param).castep test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ru-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2614.3742 Ru +test 0.0 -2614.3743 Ru + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ta-OTF.param .param) -dryrun 2> test.err.141216.inp=Ta-OTF.param.args=-dryrun >&2 && mv $(basename Ta-OTF.param .param).castep test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ta-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -8421.4487 Ta +test 0.0 -8421.4481 Ta + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ti-OTF.param .param) -dryrun 2> test.err.141216.inp=Ti-OTF.param.args=-dryrun >&2 && mv $(basename Ti-OTF.param .param).castep test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ti-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1586.3129 Ti +test 0.0 -1586.3129 Ti + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Nb-OTF.param .param) -dryrun 2> test.err.141216.inp=Nb-OTF.param.args=-dryrun >&2 && mv $(basename Nb-OTF.param .param).castep test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Nb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1646.2253 Nb +test 0.0 -1646.2253 Nb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fe-OTF.param .param) -dryrun 2> test.err.141216.inp=Fe-OTF.param.args=-dryrun >&2 && mv $(basename Fe-OTF.param .param).castep test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fe-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -853.547 Fe +test 0.0 -853.547 Fe + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename In-OTF.param .param) -dryrun 2> test.err.141216.inp=In-OTF.param.args=-dryrun >&2 && mv $(basename In-OTF.param .param).castep test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=In-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1716.9503 In +test 0.0 -1716.9503 In + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mt-OTF.param .param) -dryrun 2> test.err.141216.inp=Mt-OTF.param.args=-dryrun >&2 && mv $(basename Mt-OTF.param .param).castep test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mt-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -6151.9613 Mt +test 0.0 -6151.9614 Mt + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Al-OTF.param .param) -dryrun 2> test.err.141216.inp=Al-OTF.param.args=-dryrun >&2 && mv $(basename Al-OTF.param .param).castep test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Al-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -106.6535 Al +test 0.0 -106.6535 Al + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ga-OTF.param .param) -dryrun 2> test.err.141216.inp=Ga-OTF.param.args=-dryrun >&2 && mv $(basename Ga-OTF.param .param).castep test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ga-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2144.9496 Ga +test 0.0 -2144.9497 Ga + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Fr-OTF.param .param) -dryrun 2> test.err.141216.inp=Fr-OTF.param.args=-dryrun >&2 && mv $(basename Fr-OTF.param .param).castep test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Fr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1194.0519 Fr +test 0.0 -1194.0521 Fr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Li-OTF.param .param) -dryrun 2> test.err.141216.inp=Li-OTF.param.args=-dryrun >&2 && mv $(basename Li-OTF.param .param).castep test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Li-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -200.0507 Li +test 0.0 -200.0507 Li + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Es-OTF.param .param) -dryrun 2> test.err.141216.inp=Es-OTF.param.args=-dryrun >&2 && mv $(basename Es-OTF.param .param).castep test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Es-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4083.1969 Es +test 0.0 -4083.1968 Es + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sc-OTF.param .param) -dryrun 2> test.err.141216.inp=Sc-OTF.param.args=-dryrun >&2 && mv $(basename Sc-OTF.param .param).castep test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sc-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1268.6349 Sc +test 0.0 -1268.6349 Sc + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename W-OTF.param .param) -dryrun 2> test.err.141216.inp=W-OTF.param.args=-dryrun >&2 && mv $(basename W-OTF.param .param).castep test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=W-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -9238.036 W +test 0.0 -9238.0362 W + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mo-OTF.param .param) -dryrun 2> test.err.141216.inp=Mo-OTF.param.args=-dryrun >&2 && mv $(basename Mo-OTF.param .param).castep test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mo-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1924.9594 Mo +test 0.0 -1924.9594 Mo + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename K-OTF.param .param) -dryrun 2> test.err.141216.inp=K-OTF.param.args=-dryrun >&2 && mv $(basename K-OTF.param .param).castep test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=K-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -789.947 K +test 0.0 -789.947 K + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hf-OTF.param .param) -dryrun 2> test.err.141216.inp=Hf-OTF.param.args=-dryrun >&2 && mv $(basename Hf-OTF.param .param).castep test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hf-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -7857.1322 Hf +test 0.0 -7857.1322 Hf + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Mg-OTF.param .param) -dryrun 2> test.err.141216.inp=Mg-OTF.param.args=-dryrun >&2 && mv $(basename Mg-OTF.param .param).castep test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Mg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1684.6868 Mg +test 0.0 -1684.6868 Mg + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename He-OTF.param .param) -dryrun 2> test.err.141216.inp=He-OTF.param.args=-dryrun >&2 && mv $(basename He-OTF.param .param).castep test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=He-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -78.4019 He +test 0.0 -78.4019 He + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bi-OTF.param .param) -dryrun 2> test.err.141216.inp=Bi-OTF.param.args=-dryrun >&2 && mv $(basename Bi-OTF.param .param).castep test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bi-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2121.3285 Bi +test 0.0 -2121.3286 Bi + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Ge-OTF.param .param) -dryrun 2> test.err.141216.inp=Ge-OTF.param.args=-dryrun >&2 && mv $(basename Ge-OTF.param .param).castep test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Ge-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2533.096 Ge +test 0.0 -2533.0961 Ge + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rh-OTF.param .param) -dryrun 2> test.err.141216.inp=Rh-OTF.param.args=-dryrun >&2 && mv $(basename Rh-OTF.param .param).castep test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rh-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3023.4113 Rh +test 0.0 -3023.4113 Rh + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cd-OTF.param .param) -dryrun 2> test.err.141216.inp=Cd-OTF.param.args=-dryrun >&2 && mv $(basename Cd-OTF.param .param).castep test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cd-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1465.1999 Cd +test 0.0 -1465.1999 Cd + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Pr-OTF.param .param) -dryrun 2> test.err.141216.inp=Pr-OTF.param.args=-dryrun >&2 && mv $(basename Pr-OTF.param .param).castep test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Pr-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1437.2912 Pr +test 0.0 -1437.2912 Pr + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Bk-OTF.param .param) -dryrun 2> test.err.141216.inp=Bk-OTF.param.args=-dryrun >&2 && mv $(basename Bk-OTF.param .param).castep test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Bk-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3229.4545 Bk +test 0.0 -3229.4545 Bk + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Db-OTF.param .param) -dryrun 2> test.err.141216.inp=Db-OTF.param.args=-dryrun >&2 && mv $(basename Db-OTF.param .param).castep test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Db-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4112.7937 Db +test 0.0 -4112.7938 Db + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sm-OTF.param .param) -dryrun 2> test.err.141216.inp=Sm-OTF.param.args=-dryrun >&2 && mv $(basename Sm-OTF.param .param).castep test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2402.2601 Sm +test 0.0 -2402.2603 Sm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Be-OTF.param .param) -dryrun 2> test.err.141216.inp=Be-OTF.param.args=-dryrun >&2 && mv $(basename Be-OTF.param .param).castep test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Be-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -388.2395 Be +test 0.0 -388.2395 Be + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename B-OTF.param .param) -dryrun 2> test.err.141216.inp=B-OTF.param.args=-dryrun >&2 && mv $(basename B-OTF.param .param).castep test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=B-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -83.8871 B +test 0.0 -83.8871 B + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sg-OTF.param .param) -dryrun 2> test.err.141216.inp=Sg-OTF.param.args=-dryrun >&2 && mv $(basename Sg-OTF.param .param).castep test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sg-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -4582.8309 Sg +test 0.0 -4582.8309 Sg + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Os-OTF.param .param) -dryrun 2> test.err.141216.inp=Os-OTF.param.args=-dryrun >&2 && mv $(basename Os-OTF.param .param).castep test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Os-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -11034.2322 Os +test 0.0 -11034.2304 Os + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Au-OTF.param .param) -dryrun 2> test.err.141216.inp=Au-OTF.param.args=-dryrun >&2 && mv $(basename Au-OTF.param .param).castep test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Au-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -14121.4431 Au +test 0.0 -14121.4427 Au + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Hs-OTF.param .param) -dryrun 2> test.err.141216.inp=Hs-OTF.param.args=-dryrun >&2 && mv $(basename Hs-OTF.param .param).castep test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Hs-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -5600.7312 Hs +test 0.0 -5600.7313 Hs + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Rn-OTF.param .param) -dryrun 2> test.err.141216.inp=Rn-OTF.param.args=-dryrun >&2 && mv $(basename Rn-OTF.param .param).castep test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Rn-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -3155.6303 Rn +test 0.0 -3155.6303 Rn + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cm-OTF.param .param) -dryrun 2> test.err.141216.inp=Cm-OTF.param.args=-dryrun >&2 && mv $(basename Cm-OTF.param .param).castep test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cm-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2850.5295 Cm +test 0.0 -2850.5295 Cm + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Sb-OTF.param .param) -dryrun 2> test.err.141216.inp=Sb-OTF.param.args=-dryrun >&2 && mv $(basename Sb-OTF.param .param).castep test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Sb-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -2378.388 Sb +test 0.0 -2378.388 Sb + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Cu-OTF.param .param) -dryrun 2> test.err.141216.inp=Cu-OTF.param.args=-dryrun >&2 && mv $(basename Cu-OTF.param .param).castep test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Cu-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -1676.7162 Cu +test 0.0 -1676.7162 Cu + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename La-OTF.param .param) -dryrun 2> test.err.141216.inp=La-OTF.param.args=-dryrun >&2 && mv $(basename La-OTF.param .param).castep test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=La-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -967.7991 La +test 0.0 -967.7989 La + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename I-OTF.param .param) -dryrun 2> test.err.141216.inp=I-OTF.param.args=-dryrun >&2 && mv $(basename I-OTF.param .param).castep test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=I-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -793.9605 I +test 0.0 -793.96 I + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename O-OTF.param .param) -dryrun 2> test.err.141216.inp=O-OTF.param.args=-dryrun >&2 && mv $(basename O-OTF.param .param).castep test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=O-OTF.param.args=-dryrun in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/OTF-Library-C8-PBE. +Passed. + Identity_Diff PS_Energy Pseudo +benchmark 0.0 -432.4421 O +test 0.0 -432.4421 O + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si8-realpot.param .param) 2> test.err.141216.inp=Si8-realpot.param >&2 && mv $(basename Si8-realpot.param .param).castep test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/Realspace + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/Realspace. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si8-realpot.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/Pseudo/Realspace. +Passed. + Charge Charge Charge Charge Charge Charge Charge Charge Energy +benchmark 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 +test 0.03 -0.01 -0.01 -0.01 -0.0 0.01 -0.0 -0.0 -862.32059931 + Energy Energy Force Force Force Force +benchmark -862.43892345 -862.51145235 0.0 0.0 -0.93964 -3.40991 +test -862.43892344 -862.51145235 -0.0 0.0 -0.93964 -3.40991 + Force Force Force Force Force Force Force +benchmark 0.0 -1.99639 1.70495 2.95307 -1.99639 1.70495 -2.95307 +test 0.0 -1.99639 1.70496 2.95307 -1.99639 1.70496 -2.95307 + Force Force Force Force Force Force Force +benchmark -1.99639 2.03724 -0.0 2.27618 -0.0 -0.0 0.10025 +test -1.99639 2.03724 0.0 2.27619 0.0 0.0 0.10025 + Force Force Force Force Force Force FreeEnergy +benchmark -1.01862 1.7643 2.27618 -1.01862 -1.7643 2.27618 -862.32061459 +test -1.01862 1.7643 2.27619 -1.01862 -1.7643 2.27619 -862.32061458 + FreeEnergy FreeEnergy Identity_Diff Ion Ion Ion Ion Ion Ion Ion +benchmark -862.43893989 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 +test -862.43893989 -862.51146854 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 + Ion PS_Energy Pseudo Species Species Species Species Species Species +benchmark 8.0 -102.1518 Si Si Si Si Si Si Si +test 8.0 -102.1518 Si Si Si Si Si Si Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -8.02092 -0.0 -0.0 -8.02092 -0.0 5.9199 +test Si Si -8.02092 0.0 0.0 -8.02092 0.0 5.9199 + Total Total Total Total Total Total Total Total d d d d d +benchmark 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 +test 3.97 4.01 4.01 4.01 4.0 3.99 4.0 4.0 0.0 0.0 0.0 0.0 0.0 + d d d dEtot/dlogE f f f f f f f f p p p +benchmark 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 +test 0.0 0.0 0.0 -2.97204 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.62 2.68 2.68 + p p p p p s s s s s s s s +benchmark 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 +test 2.68 2.68 2.58 2.68 2.68 1.36 1.33 1.33 1.33 1.33 1.41 1.33 1.33 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-B3LYP-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-spin.param >&2 && mv $(basename Si-B3LYP-spin.param .param).castep test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.000742 0.0 0.0 -9.985937 -7.176402 -1.393764 -1.361171 +test 0.00076 0.0 0.0 -9.985897 -7.176402 -1.393714 -1.36113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.663274 5.164841 5.195553 9.796642 13.357519 -12.391916 +test 3.663264 5.164854 5.195568 9.796615 13.357537 -12.391895 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.023179 0.041897 0.440396 4.131938 4.136737 4.15231 +test 0.02322 0.041961 0.440387 4.131972 4.136782 4.152303 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.433477 10.115169 -8.09214 -8.035711 -3.075688 -2.73603 +test 5.433501 10.115194 -8.092097 -8.035703 -3.075644 -2.736012 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.433853 2.606255 12.01983 12.079832 13.755574 -9.98592 +test 2.433841 2.606246 12.019863 12.079856 13.755596 -9.985913 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.176397 -1.393735 -1.361172 3.663264 5.164823 5.19554 +test -7.176382 -1.393723 -1.36116 3.663302 5.164825 5.195532 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.796627 13.357526 -12.391912 0.023223 0.041905 0.440382 +test 9.796661 13.357521 -12.391899 0.023221 0.041893 0.440431 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.13196 4.136734 4.152295 5.433484 10.115127 -8.092123 +test 4.131978 4.136716 4.152313 5.433493 10.115177 -8.092112 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.035707 -3.075669 -2.736028 2.43384 2.606234 12.019846 +test -8.035702 -3.075669 -2.736007 2.433852 2.606252 12.019834 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 12.079829 13.755625 -213.51266728 0.0 0.0 0.0 0.0 0.0 +test 12.07986 13.755632 -213.51266684 0.0 0.0 -0.0 -0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE-spin.param .param) 2> test.err.141216.inp=Si-HSE-spin.param >&2 && mv $(basename Si-HSE-spin.param .param).castep test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.9e-05 0.0 0.0 -10.12612 -7.283089 -1.312246 -1.282775 +test 0.000612 0.0 0.0 -10.126122 -7.283096 -1.312248 -1.282772 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.943071 4.407078 4.520826 8.994627 12.763511 -12.627513 +test 2.94307 4.407074 4.520825 8.994617 12.763501 -12.627516 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.100483 0.155693 0.505506 3.445762 3.501003 3.575368 +test 0.100483 0.155691 0.505499 3.445753 3.501009 3.575371 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.828098 9.469965 -8.197559 -8.102267 -3.032721 -2.77411 +test 4.828096 9.469953 -8.19756 -8.10227 -3.032719 -2.774111 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.74601 1.766246 11.489984 11.518784 13.312177 -10.12612 +test 1.746 1.766241 11.489981 11.518788 13.312173 -10.126123 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.283089 -1.312247 -1.282776 2.943072 4.407079 4.520827 +test -7.283095 -1.312252 -1.282776 2.943068 4.407085 4.520825 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.994627 12.763519 -12.627513 0.100482 0.155693 0.505507 +test 8.994629 12.763519 -12.627516 0.100474 0.155696 0.505501 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.445762 3.501003 3.575369 4.828098 9.469928 -8.197559 +test 3.445774 3.50099 3.575361 4.828093 9.46993 -8.197557 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.102267 -3.032721 -2.774109 1.746009 1.766247 11.489985 +test -8.102278 -3.032724 -2.774118 1.746009 1.766252 11.489985 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 11.518785 13.31223 -214.47601181 0.0 0.0 0.0 0.0 0.0 +test 11.518777 13.312236 -214.47601599 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-sX-spin.param .param) 2> test.err.141216.inp=Si-sX-spin.param >&2 && mv $(basename Si-sX-spin.param .param).castep test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.000962 0.0 0.0 -10.312856 -7.298526 -1.357324 -1.223961 +test 0.000592 0.0 0.0 -10.31278 -7.298653 -1.357573 -1.223792 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.788507 4.268396 4.544476 8.775671 12.710041 -12.883397 +test 2.7886 4.268584 4.544425 8.77562 12.710013 -12.883398 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.017124 0.168585 0.41836 3.373189 3.546072 3.562589 +test -0.017399 0.168797 0.418337 3.373256 3.546055 3.562629 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.815191 9.143458 -8.345222 -8.264852 -2.967917 -2.836931 +test 4.815241 9.143326 -8.344971 -8.26511 -2.967808 -2.836991 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.462567 1.638194 11.668006 11.738361 13.248822 -10.31278 +test 1.462688 1.637898 11.668068 11.738455 13.248683 -10.312807 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.29847 -1.357446 -1.224062 2.788654 4.268544 4.54451 +test -7.298646 -1.357582 -1.223827 2.788618 4.268582 4.544418 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.775621 12.71014 -12.883378 -0.017313 0.168568 0.418671 +test 8.775641 12.710022 -12.883407 -0.017408 0.168749 0.418333 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.373305 3.545951 3.562745 4.815291 9.143321 -8.345118 +test 3.373244 3.546047 3.562629 4.815225 9.143347 -8.345001 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.264904 -2.967989 -2.836711 1.462591 1.638033 11.668329 +test -8.265111 -2.967836 -2.836988 1.46271 1.637902 11.66806 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 11.738314 13.248827 -214.55079103 0.0 0.0 0.0 0.0 0.0 +test 11.738428 13.248697 -214.55079651 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0.param .param) 2> test.err.141216.inp=Si-PBE0.param >&2 && mv $(basename Si-PBE0.param .param).castep test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -10.68779 -7.869936 -1.88837 -1.854554 3.361793 +test 0.0 0.0 -10.687807 -7.869981 -1.888437 -1.85453 3.361808 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.832977 4.953035 9.366799 13.141902 -11.761876 -6.00074 +test 4.833039 4.953018 9.366776 13.141884 -11.761897 -6.000791 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.661009 -1.623548 3.630638 5.015486 5.134928 9.50445 +test -1.661066 -1.62352 3.630658 5.015541 5.134907 9.504434 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.112957 -12.882956 -2.692605 -0.998787 -0.951175 3.966561 +test 10.112944 -12.882968 -2.692612 -0.998843 -0.951162 3.966535 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.613112 4.695152 7.222053 9.136558 -13.189634 -0.400042 +test 4.613156 4.695138 7.22202 9.136545 -13.189648 -0.400104 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.337883 0.088684 3.803025 3.834445 3.876164 5.195839 +test -0.337879 0.08867 3.803034 3.834459 3.876159 5.195814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.822089 -12.776731 -2.315069 -1.69012 -1.349788 2.969292 +test 9.822074 -12.776748 -2.314991 -1.690088 -1.349819 2.969328 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.759943 5.837153 5.944053 8.56602 -11.252766 -5.639572 +test 5.759792 5.837121 5.944043 8.565994 -11.252788 -5.639565 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.112558 -2.733202 1.978989 3.442172 9.017911 9.034316 +test -3.112538 -2.733219 1.978983 3.442163 9.017861 9.034294 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.740286 -8.764347 -8.678247 -3.616866 -3.240571 1.996761 +test 11.740253 -8.764312 -8.678323 -3.616853 -3.240589 1.99667 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 2.176667 11.895701 11.930064 13.728245 -215.22338023 0.0 0.0 +test 2.176738 11.895696 11.930041 13.728243 -215.22338585 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ScC-LDAU-spin.param .param) 2> test.err.141216.inp=ScC-LDAU-spin.param >&2 && mv $(basename ScC-LDAU-spin.param .param).castep test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.29216 -0.66 0.66 -39.301206 -18.88456 -18.88456 -18.107998 +test 1.29118 -0.66 0.66 -39.301689 -18.885133 -18.885133 -18.108239 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.21533 6.030513 6.030513 10.816105 12.087433 12.087433 +test -0.216814 6.030614 6.030614 10.816388 12.085106 12.085106 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.209986 13.406429 17.293991 19.609678 22.890994 -39.304607 +test 13.208502 13.406599 17.293534 19.609538 22.890957 -39.305091 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.879243 -18.872165 -18.108972 -0.224457 6.010337 6.067498 +test -18.879818 -18.872739 -18.109214 -0.225911 6.01042 6.0676 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.680276 12.101226 12.257627 13.236372 13.45039 17.251018 +test 10.680294 12.098901 12.255566 13.234916 13.450538 17.250567 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.565162 22.893907 -39.314495 -18.85984 -18.836122 -18.111855 +test 19.56503 22.89386 -39.314979 -18.860423 -18.836696 -18.112097 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.254486 5.96284 6.177075 10.398181 12.142264 12.639878 +test -0.255852 5.962875 6.17718 10.397869 12.139947 12.638148 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.297012 13.592979 17.133295 19.450354 22.909118 -39.331483 +test 13.29571 13.592987 17.13286 19.450239 22.909047 -39.331968 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.842548 -18.779495 -18.117539 -0.313915 5.895769 6.352501 +test -18.843141 -18.780071 -18.117782 -0.315145 5.895733 6.35261 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.0931 12.208384 13.092399 13.350463 13.816297 16.930884 +test 10.092586 12.206077 13.090873 13.349313 13.816166 16.930471 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.303869 22.919342 -39.354972 -18.812015 -18.713995 -18.130851 +test 19.303779 22.919242 -39.355459 -18.812618 -18.714572 -18.131094 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.413634 5.868266 6.582929 9.799174 12.290404 13.413387 +test -0.414693 5.868153 6.583044 9.798535 12.288108 13.41231 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.555003 14.049722 16.683821 19.18621 22.940572 -39.383952 +test 13.553596 14.049529 16.683433 19.186145 22.940449 -39.384442 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.767283 -18.640354 -18.139744 -0.563166 5.908593 6.858555 +test -18.767895 -18.640932 -18.139987 -0.564034 5.908408 6.858676 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.571786 12.4025 13.492857 14.004083 14.234916 16.403896 +test 9.57109 12.400222 13.491829 14.002739 14.234682 16.403534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.160486 22.998847 -39.420076 -18.717985 -18.576348 -18.157902 +test 19.160446 22.998711 -39.420571 -18.718603 -18.576929 -18.158146 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.771854 6.035564 7.156337 9.398102 12.499723 13.544751 +test -0.772532 6.035324 7.156465 9.39739 12.497453 13.543719 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.314819 14.349914 16.109354 19.19176 23.118239 -39.461156 +test 14.314583 14.348586 16.109018 19.191742 23.1181 -39.461656 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.662479 -18.506707 -18.169761 -1.0338 6.251439 7.485666 +test -18.663097 -18.50729 -18.170006 -1.034296 6.251169 7.485801 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.269253 12.636693 13.608225 14.311748 14.66275 15.770842 +test 9.268548 12.634441 13.607233 14.311466 14.661424 15.770532 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.261081 23.343 -39.507516 -18.601199 -18.446785 -18.183693 +test 19.261081 23.34287 -39.508018 -18.601813 -18.44737 -18.183938 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.341352 6.565328 7.824236 9.205164 12.786087 13.659672 +test -1.341683 6.565054 7.824378 9.204498 12.783854 13.658762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.241075 14.827295 15.429772 19.259133 23.548108 -39.555947 +test 14.240698 14.82594 15.429487 19.25915 23.548012 -39.55645 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.52939 -18.394395 -18.195101 -1.675455 6.956655 8.165969 +test -18.529999 -18.394982 -18.195345 -1.675644 6.956399 8.166117 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.195256 12.940658 13.685267 14.15605 14.905596 15.078636 +test 9.19466 12.938444 13.684566 14.155452 14.904195 15.078374 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.143128 23.539871 -39.605004 -18.467906 -18.35836 -18.211405 +test 19.14316 23.53981 -39.605504 -18.468507 -18.358949 -18.211649 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.017223 7.410289 8.493417 9.233476 13.070243 13.649342 +test -2.017295 7.41007 8.493572 9.232973 13.068039 13.648897 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.077724 14.723929 14.80163 18.85385 23.499111 -39.648926 +test 14.076844 14.723686 14.800151 18.8539 23.49905 -39.649421 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.411854 -18.326643 -18.223963 -2.341426 7.902092 8.814158 +test -18.412451 -18.327234 -18.224207 -2.34141 7.901925 8.81432 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.314255 13.211252 13.567347 14.016683 14.370344 14.622067 +test 9.31387 13.209064 13.567112 14.015558 14.370119 14.620492 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.456396 23.556827 -39.684231 -18.357647 -18.301076 -18.240212 +test 18.45646 23.556759 -39.684721 -18.358242 -18.301668 -18.240455 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.626766 8.421971 9.11559 9.425597 13.33472 13.480885 +test -2.626689 8.421873 9.115759 9.425355 13.332543 13.48079 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.94663 14.0354 14.33065 18.008237 23.706193 -39.709327 +test 13.945317 14.035188 14.328942 18.008312 23.706116 -39.709812 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.316865 -18.285215 -18.252183 -2.857686 8.924439 9.380088 +test -18.317458 -18.285808 -18.252425 -2.857574 8.924424 9.380264 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.552009 13.398025 13.434613 13.730257 13.850504 14.040013 +test 9.551924 13.398023 13.432443 13.730054 13.849037 14.038157 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.579977 23.908083 -39.724552 -18.291927 -18.27425 -18.260258 +test 17.580058 23.907997 -39.725034 -18.292521 -18.274845 -18.260499 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.024939 9.361741 9.59626 9.671871 13.326414 13.480233 +test -3.024812 9.36182 9.596444 9.671942 13.326475 13.480033 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.51318 13.708407 13.797525 17.234049 24.106253 -39.731658 +test 13.511017 13.706794 13.795523 17.234133 24.106161 -39.732139 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.272303 -18.267829 -18.264912 -3.124979 9.67639 9.741213 +test -18.272898 -18.268425 -18.265153 -3.124848 9.67655 9.741404 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.759636 13.274455 13.312369 13.562273 13.615429 13.636784 +test 9.759827 13.274575 13.31217 13.560114 13.613691 13.63467 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.016133 24.259278 -39.733664 -18.266486 -18.265742 -18.265742 +test 17.016216 24.259182 -39.734145 -18.266727 -18.266337 -18.266337 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.158181 9.792123 9.792756 9.792756 13.25236 13.252708 +test -3.158049 9.792361 9.792949 9.792949 13.252489 13.252508 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.578937 13.578937 13.579209 16.941538 24.316655 -39.73123 +test 13.576779 13.576779 13.577433 16.94162 24.316518 -39.731711 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.27666 -18.264825 -18.264081 -3.122752 9.651153 9.757341 +test -18.277255 -18.265066 -18.264676 -3.12262 9.651343 9.757529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.757962 13.258419 13.332382 13.584025 13.618063 13.618345 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13.902599 13.902945 +test 9.512495 13.307181 13.620556 13.812658 13.900768 13.901421 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.569339 23.537443 -39.625208 -18.445707 -18.240059 -18.239314 +test 17.569423 23.537347 -39.625691 -18.446291 -18.240302 -18.239911 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.546982 8.220683 9.335462 9.33597 13.350927 13.658639 +test -2.546849 8.220854 9.335128 9.33574 13.350962 13.656493 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.137642 14.15851 14.158898 17.955033 23.034472 -39.531533 +test 14.137496 14.156859 14.157513 17.955109 23.034387 -39.532016 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.546595 -18.223844 -18.223098 -2.206307 7.67186 9.147838 +test -18.547175 -18.224087 -18.223696 -2.206171 7.672027 9.147307 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.148302 13.407647 13.706745 14.449526 14.449958 14.515794 +test 9.147928 13.407676 13.704607 14.448045 14.448703 14.515634 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.351525 22.492831 -39.415644 -18.663035 -18.213212 -18.212466 +test 18.351588 22.492757 -39.416126 -18.663611 -18.213455 -18.213064 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.832084 7.161251 8.964586 8.965011 13.475469 13.743051 +test -1.831944 7.161415 8.96388 8.96451 13.475492 13.740916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.694714 14.695184 14.948548 18.711606 21.944456 -39.292533 +test 14.693368 14.694032 14.948373 18.711653 21.944393 -39.293014 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.780472 -18.201703 -18.200956 -1.465029 6.7256 8.804393 +test -18.781043 -18.201946 -18.201555 -1.464885 6.725761 8.80354 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.804784 13.550326 13.779346 14.935746 14.93625 15.447561 +test 8.804177 13.550341 13.777215 14.93451 14.935183 15.447366 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.016635 21.436724 -39.177886 -18.881843 -18.184196 -18.183449 +test 19.016662 21.436672 -39.178367 -18.882411 -18.184438 -18.184047 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.148298 6.379162 8.666339 8.666702 13.623892 13.869883 +test -1.148149 6.379323 8.665363 8.666008 13.623901 13.867773 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.198352 15.198885 15.971445 19.245456 21.003073 -39.08837 +test 15.197208 15.197888 15.971228 19.245461 21.003029 -39.08885 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.965064 -18.179807 -18.179059 -0.910691 6.126677 8.561918 +test -18.96563 -18.180049 -18.179657 -0.910538 6.126837 8.560853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.562261 13.687437 13.880213 15.343513 15.34407 16.481822 +test 8.561503 13.687441 13.878101 15.342425 15.343116 16.481579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.367046 20.668797 -39.031782 -19.020539 -18.173556 -18.172809 +test 19.367028 20.66876 -39.032262 -19.021103 -18.173798 -18.173406 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.765186 5.965994 8.504179 8.504511 13.735245 13.893095 +test -0.76503 5.966154 8.503063 8.503717 13.735245 13.890982 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.455624 15.456196 16.876526 19.374364 20.458901 -39.012423 +test 15.454571 15.455267 16.876257 19.374328 20.458868 -39.012903 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -19.038119 -18.172318 -18.17157 -0.716688 5.915168 8.482047 +test -19.038683 -18.172559 -18.172167 -0.716532 5.915328 8.480914 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-0.421518 6.985778 7.066233 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.942481 11.093172 12.506681 12.900846 13.712085 17.226729 +test 10.944596 11.095584 12.506197 12.901425 13.712098 17.226602 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.696006 23.642134 -39.45262 -18.988196 -18.957551 -18.256104 +test 19.696076 23.64184 -39.452494 -18.988061 -18.957427 -18.255877 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.381425 6.88091 7.182413 10.662059 11.136628 12.886139 +test -0.380159 6.880681 7.1821 10.663812 11.139032 12.886013 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.994081 13.836656 17.129892 19.646229 23.588007 -39.470228 +test 12.994638 13.836669 17.129756 19.646274 23.587755 -39.470101 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.978642 -18.901965 -18.261754 -0.331567 6.733437 7.367923 +test -18.978497 -18.901842 -18.261527 -0.330438 6.733286 7.367599 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.358157 11.206286 13.0854 13.333692 14.031583 16.958671 +test 10.359702 11.208676 13.08593 13.333771 14.031599 16.95852 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.596146 23.51249 -39.495204 -18.956099 -18.837601 -18.27499 +test 19.596153 23.512288 -39.495075 -18.955944 -18.837479 -18.274762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.291955 6.618407 7.612142 10.067376 11.290864 13.167419 +test -0.291005 6.618348 7.611803 10.068801 11.29324 13.16793 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.785478 14.242545 16.747119 19.596504 23.450142 -39.526753 +test 13.785676 14.24256 16.74695 19.596462 23.449991 -39.52662 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.918029 -18.765371 -18.283839 -0.285348 6.578094 7.904321 +test -18.917866 -18.76525 -18.283611 -0.284608 6.578128 7.903966 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.859662 11.408426 13.250354 14.208138 14.407811 16.504007 +test 9.860992 11.410781 13.250859 14.208421 14.407823 16.503819 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.699772 23.440027 -39.566205 -18.872385 -18.702808 -18.301861 +test 19.699669 23.439922 -39.566066 -18.872218 -18.702687 -18.301632 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.340549 6.642939 8.221885 9.711947 11.5062 13.282705 +test -0.340023 6.643058 8.22151 9.713203 11.508543 13.283222 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.477749 14.514728 16.246587 19.860471 23.515052 -39.610585 +test 14.47775 14.515081 16.24638 19.860298 23.514983 -39.610442 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.816725 -18.63504 -18.313521 -0.4574 6.825474 8.57197 +test -18.816559 -18.634919 -18.313292 -0.457084 6.825654 8.571576 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.619324 11.64721 13.327358 14.465914 14.777297 15.945658 +test 9.620499 11.649531 13.327889 14.465908 14.777721 15.945429 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.044245 23.732422 -39.659074 -18.752392 -18.57689 -18.327051 +test 20.043997 23.732369 -39.658927 -18.752232 -18.576768 -18.326821 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.637577 7.137624 8.933106 9.602236 11.801153 13.360716 +test -0.63745 7.137833 8.932692 9.603326 11.80345 13.361264 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.385826 14.878233 15.638163 20.134112 24.007596 -39.707643 +test 14.385816 14.878733 15.637914 20.133794 24.007504 -39.707493 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.676214 -18.526283 -18.338025 -0.864473 7.554242 9.298881 +test -18.676062 -18.526161 -18.337795 -0.864506 7.55445 9.298449 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.659424 11.960194 13.389596 14.27156 14.877183 15.317467 +test 9.660403 11.962466 13.390156 14.271554 14.877774 15.317201 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.082059 24.05728 -39.754544 -18.609847 -18.491892 -18.353569 +test 20.081687 24.05716 -39.754396 -18.609703 -18.491768 -18.353339 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.122289 8.057345 9.653452 9.77446 12.089841 13.372672 +test -1.122447 8.057528 9.653 9.775327 12.092099 13.373247 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.141414 14.681289 14.987222 19.832073 23.97973 -39.794803 +test 14.141415 14.681986 14.98694 19.831667 23.979645 -39.794658 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.550494 -18.461741 -18.36532 -1.384495 8.617524 9.952109 +test -18.550357 -18.461616 -18.365092 -1.384745 8.617662 9.952835 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.003936 12.233256 13.323069 14.007152 14.39491 14.650383 +test 10.003465 12.235495 13.32366 14.007164 14.395735 14.65009 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.448502 23.992296 -39.826236 -18.494817 -18.437596 -18.380813 +test 19.448083 23.99224 -39.826094 -18.494683 -18.437469 -18.380585 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.629881 9.230939 10.183531 10.338835 12.357954 13.252966 +test -1.630191 9.231007 10.184094 10.338346 12.360177 13.253605 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.863741 13.973431 14.322114 18.995091 24.105505 -39.848335 +test 13.863746 13.974417 14.321815 18.994673 24.105465 -39.848196 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.454107 -18.422886 -18.391981 -1.840143 9.855084 10.460212 +test -18.453976 -18.422757 -18.391754 -1.840483 9.855056 10.460557 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.643462 12.457989 13.139138 13.525765 13.716657 14.009505 +test 10.642954 12.460201 13.139874 13.526966 13.716629 14.009204 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.549769 24.279097 -39.861938 -18.430006 -18.41277 -18.399384 +test 18.549359 24.279066 -39.861801 -18.429875 -18.41264 -18.399158 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.000592 10.450118 10.760708 10.903943 12.536959 12.930845 +test -2.000943 10.449949 10.760745 10.903415 12.539162 12.931739 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.099153 13.58729 13.739211 18.181922 24.455479 -39.868511 +test 13.100657 13.587221 13.738916 18.181523 24.455453 -39.868374 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.411191 -18.406865 -18.403607 -2.100705 10.941169 11.03282 +test -18.41106 -18.406734 -18.403381 -2.101058 10.940785 11.03244 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.088462 12.586247 12.721381 12.752976 13.50273 13.546489 +test 11.087917 12.588444 12.722479 12.754892 13.50265 13.546202 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.945032 24.593923 -39.87044 -18.40503 -18.404951 -18.404951 +test 17.944641 24.5939 -39.870303 -18.404821 -18.404821 -18.404805 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.134725 11.156925 11.156925 11.157177 12.601933 12.602962 +test -2.135077 11.156373 11.156373 11.156518 12.60319 12.605157 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.602962 13.474726 13.474851 17.862932 24.645779 -39.868052 +test 12.605157 13.474568 13.474648 17.862546 24.645802 -39.867915 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.415173 -18.403528 -18.403449 -2.098175 10.985091 11.023551 +test -18.415042 -18.403319 -18.403303 -2.098527 10.984555 11.023186 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.023892 12.608153 12.73979 12.740736 13.479722 13.569849 +test 11.023533 12.610347 12.740863 12.742635 13.479595 13.56961 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.94879 24.554767 -39.856267 -18.44699 -18.399114 -18.399036 +test 17.948399 24.554754 -39.856131 -18.446861 -18.398905 -18.398888 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.98445 10.55156 10.719043 10.719524 12.623367 13.058602 +test -1.984807 10.551054 10.718966 10.719629 12.625558 13.059392 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.059419 13.494809 13.795515 18.18631 24.294487 -39.824292 +test 13.060869 13.494684 13.795268 18.185911 24.294484 -39.824157 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.502523 -18.392065 -18.391987 -1.785638 9.987297 10.3577 +test -18.502395 -18.391855 -18.391838 -1.786002 9.98682 10.357845 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.358296 12.64754 13.446345 13.447068 13.520467 14.078187 +test 10.358763 12.649728 13.446921 13.448175 13.520345 14.07794 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.524987 23.898801 -39.761731 -18.574811 -18.380563 -18.380485 +test 18.524583 23.898802 -39.761599 -18.574686 -18.380353 -18.380336 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.499336 9.387578 9.994173 9.994857 12.684414 13.557409 +test -1.499712 9.387127 9.994478 9.995589 12.686595 13.557291 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.894298 13.894954 14.398777 18.905326 23.414231 -39.667393 +test 13.894719 13.895816 14.398537 18.904924 23.414237 -39.667265 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.671314 -18.36495 -18.364871 -1.140908 8.794434 9.649544 +test -18.67119 -18.364739 -18.364722 -1.1413 8.794006 9.649974 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.650301 12.734202 13.605704 14.347575 14.348185 14.767214 +test 9.651243 12.736373 13.605591 14.347878 14.34886 14.766985 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.279542 22.891247 -39.550514 -18.783347 -18.354826 -18.354747 +test 19.279151 22.891257 -39.550392 -18.783224 -18.354615 -18.354598 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.743232 8.24368 9.33593 9.336752 12.770303 13.663584 +test -0.743645 8.243271 9.336466 9.337873 12.77247 13.663477 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.72586 14.726439 15.184765 19.6041 22.361205 -39.426244 +test 14.726067 14.726968 15.184547 19.603727 22.361217 -39.426128 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -18.896715 -18.343658 -18.343578 -0.348457 7.770596 9.073641 +test -18.896593 -18.343446 -18.34343 -0.348893 7.770204 9.074259 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.074515 12.806503 13.727519 15.075259 15.075818 15.660485 +test 9.075777 12.808665 13.727417 15.07539 15.076234 15.660281 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.863508 21.870688 -39.310534 -18.994922 -18.326344 -18.326264 +test 19.863159 21.870701 -39.310424 -18.994799 -18.326133 -18.326117 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.003261 7.390901 8.855496 8.856412 12.904618 13.790377 +test -0.003718 7.390522 8.856178 8.857783 12.906758 13.79028 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.425212 15.425757 16.153192 20.041633 21.452355 -39.22014 +test 15.425284 15.426085 16.153003 20.041313 21.452368 -39.220035 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -19.07577 -18.321954 -18.321874 0.259423 7.112169 8.69084 +test -19.075647 -18.321742 -18.321727 0.258949 7.111801 8.691575 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.691791 12.912222 13.844431 15.634621 15.635161 16.621696 +test 8.693251 12.914365 13.844338 15.634646 15.635425 16.621522 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.114809 21.130621 -39.162987 -19.129826 -18.315703 -18.315622 +test 20.114519 21.130635 -39.162884 -19.129704 -18.315491 -18.315477 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.422153 6.934772 8.600663 8.601631 12.924185 13.88531 +test 0.421667 6.93441 8.601424 8.603138 12.926327 13.88522 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.785267 15.785804 16.970198 20.090326 20.929072 -39.143434 +test 15.785264 15.786031 16.970034 20.09006 20.929086 -39.143332 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -19.146923 -18.314462 -18.31438 0.476769 6.877921 8.567022 +test -19.146801 -18.31425 -18.314236 0.476279 6.877561 8.567793 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.567997 12.928598 13.898544 15.836998 15.837535 17.110538 +test 8.569521 12.93074 13.898454 15.836985 15.837748 17.110379 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 20.07372 20.860114 -1421.33684772 0.0 0.0 0.0 0.0 0.0 +test 20.073464 20.860127 -1421.33684672 0.0 0.0 0.0 0.0 0.0 + Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -1421.3371177 0.0 0.0 1.0 1.0 -145.3025 +test 0.0 -1421.33711805 0.0 0.0 1.0 1.0 -145.3025 + PS_Energy Pseudo Pseudo Species Species Spin Spin Spin +benchmark -1271.3835 C Sc C Sc 0.999391 1.23 -0.23 +test -1271.3835 C Sc C Sc 0.999574 1.23 -0.23 + Total Total d d f f k k k k k k +benchmark 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 +test 4.66 10.34 0.0 1.66 0.0 0.0 0.5 0.5 0.0 0.469 0.469 0.0 + k k k k k k k k k k k +benchmark 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 +test 0.438 0.438 0.0 0.406 0.406 0.0 0.375 0.375 0.0 0.344 0.344 + k k k k k k k k k k k +benchmark 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 +test 0.0 0.312 0.312 0.0 0.281 0.281 0.0 0.25 0.25 0.0 0.219 + k k k k k k k k k k k +benchmark 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 +test 0.219 0.0 0.188 0.188 0.0 0.156 0.156 0.0 0.125 0.125 0.0 + k k k k k k k k k k k +benchmark 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 +test 0.094 0.094 0.0 0.062 0.062 0.0 0.031 0.031 0.0 0.0 0.0 + k k k k k k k k k k k +benchmark 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 +test 0.0 0.045 0.0 0.0 0.091 0.0 0.0 0.136 0.0 0.0 0.182 + k k k k k k k k k k k +benchmark 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 +test 0.0 0.0 0.227 0.0 0.0 0.273 0.0 0.0 0.318 0.0 0.0 + k k k k k k k k k k k +benchmark 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 +test 0.364 0.0 0.0 0.409 0.0 0.0 0.455 0.0 0.0 0.5 0.0 + k k k k k k k k k k k +benchmark 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 +test 0.0 0.5 0.5 0.0 0.469 0.469 0.0 0.438 0.438 0.0 0.406 + k k k k k k k k k k k +benchmark 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 +test 0.406 0.0 0.375 0.375 0.0 0.344 0.344 0.0 0.312 0.312 0.0 + k k k k k k k k k k k +benchmark 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 +test 0.281 0.281 0.0 0.25 0.25 0.0 0.219 0.219 0.0 0.188 0.188 + k k k k k k k k k k k +benchmark 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 +test 0.0 0.156 0.156 0.0 0.125 0.125 0.0 0.094 0.094 0.0 0.062 + k k k k k k k k k k k +benchmark 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 +test 0.062 0.0 0.031 0.031 0.0 0.0 0.0 0.0 0.045 0.0 0.0 + k k k k k k k k k k k +benchmark 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 +test 0.091 0.0 0.0 0.136 0.0 0.0 0.182 0.0 0.0 0.227 0.0 + k k k k k k k k k k k +benchmark 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 +test 0.0 0.273 0.0 0.0 0.318 0.0 0.0 0.364 0.0 0.0 0.409 + k k k k k k k k p p s s +benchmark 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 +test 0.0 0.0 0.455 0.0 0.0 0.5 0.0 0.0 3.2 6.52 1.47 2.16 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HF.param .param) 2> test.err.141216.inp=Si-HF.param >&2 && mv $(basename Si-HF.param .param).castep test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -14.818805 -11.239401 -4.222074 -4.045752 7.548015 +test 0.0 0.0 -14.818729 -11.239439 -4.221982 -4.04571 7.547992 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.904895 9.251795 13.782189 18.170872 -16.248788 -8.747283 +test 8.904919 9.251924 13.782181 18.170834 -16.248736 -8.747316 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.958331 -3.768967 7.856571 9.16272 9.496501 14.109309 +test -3.958239 -3.768936 7.85656 9.162736 9.496616 14.10931 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.650467 -17.706388 -4.327095 -3.065323 -2.840602 8.239164 +test 14.650545 -17.706361 -4.327101 -3.065243 -2.840749 8.23911 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.648664 8.846175 11.815515 13.467986 -18.122863 -2.141118 +test 8.648892 8.846292 11.815483 13.468008 -18.122836 -2.141151 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.869673 -0.374735 7.329301 7.478029 7.609614 9.806744 +test -1.869935 -0.374757 7.329112 7.47855 7.609821 9.806762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.956606 -17.563647 -4.038677 -3.493098 -2.347995 6.326516 +test 13.95655 -17.563622 -4.039002 -3.493171 -2.347612 6.326348 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.845414 9.945017 10.116608 13.083396 -15.603308 -8.305502 +test 9.845692 9.945046 10.116701 13.083398 -15.603304 -8.305656 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -5.344731 -4.038335 5.110998 7.076597 13.772489 13.791634 +test -5.344699 -4.038029 5.110888 7.076608 13.772705 13.791619 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.845409 -12.373947 -12.329046 -6.022318 -4.682217 4.910592 +test 16.845379 -12.373988 -12.329093 -6.022253 -4.68195 4.910584 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 5.796703 17.421789 17.429423 18.628388 -208.74307576 0.0 0.0 +test 5.796623 17.421995 17.429434 18.628399 -208.74307329 -0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 +test 0.0 0.333 0.5 0.0 0.5 2.72 2.72 1.28 1.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0-spin.param .param) 2> test.err.141216.inp=Si-PBE0-spin.param >&2 && mv $(basename Si-PBE0-spin.param .param).castep test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.000277 0.0 0.0 -10.687743 -7.870018 -1.888272 -1.854622 +test 0.000352 0.0 0.0 -10.687743 -7.870002 -1.888294 -1.854604 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.361771 4.832917 4.953107 9.366793 13.141818 -13.18964 +test 3.361796 4.832952 4.953114 9.366799 13.141846 -13.189631 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.399954 -0.337944 0.088695 3.802899 3.834529 3.876164 +test -0.39997 -0.337934 0.088723 3.80289 3.834544 3.876182 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.195831 9.822009 -8.764423 -8.678198 -3.616896 -3.240494 +test 5.195858 9.822024 -8.764395 -8.678208 -3.61688 -3.240496 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.996767 2.176581 11.895723 11.930044 13.728257 -10.687763 +test 1.996767 2.176608 11.895731 11.930063 13.728268 -10.687743 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.870008 -1.888288 -1.854649 3.3618 4.832938 4.953127 +test -7.870002 -1.888294 -1.854604 3.361796 4.832953 4.953114 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.366845 13.141864 -13.18964 -0.39998 -0.337996 0.088723 +test 9.366799 13.141843 -13.189631 -0.399971 -0.337934 0.088723 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.802889 3.834524 3.876175 5.195847 9.822062 -8.764433 +test 3.80289 3.834545 3.87618 5.195857 9.822023 -8.764395 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.678203 -3.616914 -3.240504 1.996799 2.176614 11.895731 +test -8.678208 -3.616881 -3.240496 1.996767 2.176609 11.895732 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 11.930036 13.728417 -215.22337822 0.0 0.0 0.0 0.0 0.0 +test 11.930062 13.728423 -215.22337766 0.0 0.0 0.0 0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE.param .param) 2> test.err.141216.inp=Si-HSE.param >&2 && mv $(basename Si-HSE.param .param).castep test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -10.126173 -7.283029 -1.312338 -1.282721 2.943071 +test 0.0 0.0 -10.126218 -7.283075 -1.312499 -1.282636 2.943059 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.407108 4.52074 8.99462 12.763557 -11.199191 -5.41662 +test 4.407222 4.520646 8.994537 12.76352 -11.199231 -5.416664 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.090194 -1.057145 3.216911 4.587628 4.700708 9.128535 +test -1.090351 -1.057062 3.216893 4.587731 4.700612 9.128478 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.723226 -12.321694 -2.109622 -0.444101 -0.401506 3.560223 +test 9.723238 -12.321731 -2.109653 -0.444259 -0.401428 3.560195 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.190683 4.267933 6.844021 8.752591 -12.627521 0.10039 +test 4.19075 4.267858 6.843974 8.752571 -12.627557 0.100234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.155747 0.50549 3.445779 3.500979 3.575356 4.82809 +test 0.155824 0.505457 3.44586 3.500921 3.57531 4.828031 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.469983 -12.2138 -1.847841 -1.164235 -0.910145 2.658255 +test 9.469933 -12.213837 -1.847847 -1.164179 -0.910242 2.658258 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.431731 5.456392 5.582889 8.191132 -10.684288 -5.094083 +test 5.431696 5.456292 5.582854 8.191103 -10.684327 -5.094098 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.547341 -2.287926 1.672809 3.103798 8.622833 8.627294 +test -2.547295 -2.288004 1.672791 3.103763 8.622811 8.627211 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.347729 -8.197499 -8.102314 -3.032705 -2.774188 1.745987 +test 11.347677 -8.197401 -8.102485 -3.032664 -2.774262 1.745821 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 1.766305 11.489946 11.518785 13.312181 -214.47601481 0.0 0.0 +test 1.766417 11.489914 11.518754 13.312184 -214.47602633 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test -0.0 -0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 +test 0.0 0.333 0.5 0.0 0.5 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HF-spin.param .param) 2> test.err.141216.inp=Si-HF-spin.param >&2 && mv $(basename Si-HF-spin.param .param).castep test.out.141216.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.004687 0.0 0.0 -14.81878 -11.239356 -4.221869 -4.045922 +test 0.003975 0.0 0.0 -14.818616 -11.239319 -4.221837 -4.045816 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.547781 8.904706 9.251969 13.782193 18.170877 -18.122829 +test 7.547911 8.904888 9.251907 13.782145 18.170931 -18.122722 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.140419 -1.869866 -0.374458 7.32909 7.477629 7.60964 +test -2.140837 -1.869541 -0.374301 7.329249 7.478223 7.609418 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.806593 13.956646 -12.373829 -12.329155 -6.022418 -4.682033 +test 9.806815 13.956534 -12.373701 -12.329087 -6.02236 -4.681916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.910732 5.796538 17.421784 17.429437 18.628512 -14.818782 +test 4.910641 5.796567 17.422049 17.429498 18.628521 -14.818863 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.23944 -4.222001 -4.045984 7.548061 8.904875 9.251895 +test -11.239408 -4.221813 -4.045944 7.547979 8.904967 9.252011 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.782258 18.170958 -18.122866 -2.14089 -1.869614 -0.374289 +test 13.782283 18.170902 -18.122793 -2.14076 -1.869893 -0.374308 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.329236 7.477994 7.6092 9.806682 13.956585 -12.374026 +test 7.329017 7.478049 7.609542 9.806743 13.956585 -12.373792 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -12.329069 -6.022527 -4.68189 4.910596 5.796682 17.421898 +test -12.329324 -6.02241 -4.682125 4.910873 5.79682 17.421938 + Eigenvalue Eigenvalue Energy Force Force Force Force Force +benchmark 17.429321 18.628543 -208.7430714 0.0 0.0 0.0 0.0 0.0 +test 17.429338 18.628569 -208.74307357 0.0 0.0 -0.0 -0.0 0.0 + Force Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin +benchmark 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 +test 0.0 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 + Spin Total Total d d f f k k k k k k k k k +benchmark -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 +test -0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 + k k k k k k k k k p p s s +benchmark 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.72 2.72 1.28 1.28 +test 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.5 2.72 2.72 1.28 1.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-sX.param .param) 2> test.err.141216.inp=Si-sX.param >&2 && mv $(basename Si-sX.param .param).castep test.out.141216.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -10.312892 -7.298689 -1.357805 -1.223789 2.788567 +test 0.0 0.0 -10.312961 -7.298623 -1.358026 -1.223625 2.788529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.268618 4.544285 8.775625 12.710001 -11.398609 -5.435896 +test 4.268692 4.544103 8.775558 12.710012 -11.398648 -5.435857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.126347 -0.985077 3.06797 4.449628 4.717385 8.999946 +test -1.126571 -0.984918 3.067929 4.449693 4.717213 8.999905 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.629713 -12.558422 -2.151489 -0.505491 -0.343652 3.455621 +test 9.629647 -12.558448 -2.151451 -0.505734 -0.343498 3.455573 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.093242 4.282535 6.823992 8.651713 -12.883476 -0.017625 +test 4.093282 4.282446 6.823998 8.651676 -12.8835 -0.01787 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.168796 0.418253 3.373205 3.54596 3.562587 4.815103 +test 0.168954 0.418285 3.37323 3.545914 3.5626 4.81504 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.143364 -12.451889 -1.957772 -1.108304 -0.973401 2.513603 +test 9.143332 -12.451914 -1.95785 -1.1082 -0.973469 2.513574 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.442304 5.453239 5.491829 8.153125 -10.882215 -5.213426 +test 5.442248 5.453248 5.491803 8.153104 -10.88224 -5.213464 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.477325 -2.348666 1.475475 2.91979 8.656667 8.686038 +test -2.477244 -2.348741 1.475448 2.919733 8.65662 8.686067 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.391651 -8.344956 -8.265295 -2.967837 -2.83712 1.462757 +test 11.391615 -8.344825 -8.265484 -2.967761 -2.837192 1.462811 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 1.637756 11.667966 11.738352 13.248599 -214.55080405 0.0 0.0 +test 1.637618 11.667926 11.738383 13.248531 -214.55079975 -0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-B3LYP.param .param) 2> test.err.141216.inp=Si-B3LYP.param >&2 && mv $(basename Si-B3LYP.param .param).castep test.out.141216.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -9.985935 -7.176373 -1.393731 -1.361188 3.663287 +test 0.0 0.0 -9.985959 -7.176412 -1.39373 -1.361241 3.663276 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.164848 5.19553 9.796658 13.35757 -11.014668 -5.376782 +test 5.164878 5.195504 9.796648 13.357525 -11.014693 -5.376826 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.169116 -1.138613 3.934287 5.325498 5.352162 9.841244 +test -1.169113 -1.138661 3.934279 5.325525 5.352132 9.841228 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.291832 -12.10068 -2.183007 -0.532367 -0.507322 4.263896 +test 10.291812 -12.100702 -2.183027 -0.532373 -0.507367 4.263867 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.89628 4.897899 7.401834 9.380107 -12.391905 0.023206 +test 4.896297 4.897869 7.401796 9.380089 -12.391927 0.023198 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.041885 0.440381 4.131922 4.136765 4.152367 5.433483 +test 0.041838 0.440358 4.131885 4.136737 4.152388 5.433452 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.115116 -12.000129 -1.841315 -1.237362 -0.915069 3.353704 +test 10.115096 -12.000153 -1.841276 -1.237361 -0.915108 3.353716 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.996901 6.001377 6.255451 8.781786 -10.522843 -5.075795 +test 5.996806 6.001341 6.255429 8.781758 -10.522871 -5.075804 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.592494 -2.247427 2.397429 3.861788 9.131029 9.178487 +test -2.592499 -2.247456 2.39742 3.86178 9.131001 9.178441 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.909249 -8.092097 -8.035703 -3.075665 -2.736073 2.433859 +test 11.909217 -8.092085 -8.035772 -3.075673 -2.736104 2.433802 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Energy Force Force +benchmark 2.606312 12.019845 12.079799 13.755614 -213.51267119 0.0 0.0 +test 2.606352 12.019814 12.079779 13.755605 -213.51267411 0.0 0.0 + Force Force Force Force Identity_Diff Ion Ion PS_Energy Pseudo Species +benchmark 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si +test 0.0 0.0 0.0 0.0 0.0 1.0 2.0 -101.3043 Si Si + Species Total Total d d f f k k k k k +benchmark Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 +test Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.333 0.333 + k k k k k k k k k k k +benchmark 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 +test 0.333 0.167 0.167 0.167 0.0 0.0 0.0 0.167 0.0 0.167 0.333 + k k k k k p p s s +benchmark 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 +test 0.0 0.333 0.5 0.0 0.5 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE-Phonon.param .param) 2> test.err.141216.inp=Si-HSE-Phonon.param >&2 && mv $(basename Si-HSE-Phonon.param .param).castep test.out.141216.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -214.36526467 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -214.36526467 0.0 0.0 -0.0 -0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 571.258 571.258 571.258 Si Si Si 4.0 4.0 0.0 +test 571.258 571.258 571.258 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 +test 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0-Phonon.param .param) 2> test.err.141216.inp=Si-PBE0-Phonon.param >&2 && mv $(basename Si-PBE0-Phonon.param .param).castep test.out.141216.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -215.0103851 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -215.0103851 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 571.906 571.906 571.906 Si Si Si 4.0 4.0 0.0 +test 571.906 571.906 571.906 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 +test 0.0 0.0 0.0 2.72 2.72 0.0 0.0 0.0 1.28 1.28 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-B3LYP-Phonon.param .param) 2> test.err.141216.inp=Si-B3LYP-Phonon.param >&2 && mv $(basename Si-B3LYP-Phonon.param .param).castep test.out.141216.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -213.31829794 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -213.31829794 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 550.414 550.414 550.414 Si Si Si 4.0 4.0 0.0 +test 550.414 550.414 550.414 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 +test 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HF-Phonon.param .param) 2> test.err.141216.inp=Si-HF-Phonon.param >&2 && mv $(basename Si-HF-Phonon.param .param).castep test.out.141216.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -208.19168466 0.0 0.0 0.0 0.0 0.0 0.0 +test 0.0 0.0 -208.19168466 0.0 0.0 0.0 -0.0 0.0 -0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 704.235 704.235 704.235 Si Si Si 4.0 4.0 0.0 +test 704.235 704.235 704.235 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.75 2.75 0.0 0.0 0.0 1.25 1.25 +test 0.0 0.0 0.0 2.75 2.75 0.0 0.0 0.0 1.25 1.25 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-sX-Phonon.param .param) 2> test.err.141216.inp=Si-sX-Phonon.param >&2 && mv $(basename Si-sX-Phonon.param .param).castep test.out.141216.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + Charge Charge Energy Force Force Force Force Force Force +benchmark 0.0 0.0 -214.39980594 0.0 0.0 -0.0 -0.0 0.0 0.0 +test 0.0 0.0 -214.39980594 0.0 0.0 0.0 0.0 0.0 0.0 + Identity_Diff Ion Ion PS_Energy Phonon Phonon Phonon +benchmark 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 +test 0.0 1.0 2.0 -101.3043 -0.026685 -0.026685 -0.026685 + Phonon Phonon Phonon Pseudo Species Species Total Total d +benchmark 554.93 554.93 554.93 Si Si Si 4.0 4.0 0.0 +test 554.93 554.93 554.93 Si Si Si 4.0 4.0 0.0 + d f f p p q q q s s +benchmark 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 +test 0.0 0.0 0.0 2.71 2.71 0.0 0.0 0.0 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ScC-LDAU-Phonon.param .param) 2> test.err.141216.inp=ScC-LDAU-Phonon.param >&2 && mv $(basename ScC-LDAU-Phonon.param .param).castep test.out.141216.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-Phonon.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Phonon. +Passed. + AbsSpin Charge Charge Energy Force Force Force Force Force +benchmark 1.28911 -0.66 0.66 -1421.33682134 0.0 0.0 0.0 0.0 0.0 +test 1.28911 -0.66 0.66 -1421.33682134 0.0 0.0 0.0 0.0 0.0 + Force FreeEnergy Identity_Diff Identity_Diff Ion Ion PS_Energy +benchmark 0.0 -1421.33709742 0.0 0.0 1.0 1.0 -145.3025 +test 0.0 -1421.33709742 0.0 0.0 1.0 1.0 -145.3025 + PS_Energy Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -1271.3835 -0.033205 -0.023289 -0.023289 281.93 286.466 286.466 +test -1271.3835 -0.033205 -0.023289 -0.023289 281.93 286.466 286.466 + Pseudo Pseudo Species Species Spin Spin Spin Total Total +benchmark C Sc C Sc 0.999612 1.22 -0.22 4.66 10.34 +test C Sc C Sc 0.999612 1.22 -0.22 4.66 10.34 + d d f f p p q q q s s +benchmark 0.0 1.66 0.0 0.0 3.2 6.52 0.0 0.0 0.0 1.47 2.16 +test 0.0 1.66 0.0 0.0 3.2 6.52 0.0 0.0 0.0 1.47 2.16 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HF-stress.param .param) 2> test.err.141216.inp=Si-HF-stress.param >&2 && mv $(basename Si-HF-stress.param .param).castep test.out.141216.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -208.10798229 -208.29991154 -208.44566334 -0.36316 +test 0.0 0.0 -208.10798229 -208.29991154 -208.44566334 -0.36316 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -2.05854 -2.05854 0.36316 2.05854 2.05854 0.0 1.0 2.0 +test -2.05854 -2.05854 0.36316 2.05854 2.05854 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si 363.133 2.59836 2.59836 364.922 +test -101.3043 Si Si Si 363.133 2.59836 2.59836 364.922 + Stress Stress Total Total d d dEtot/dlogE f f p p s +benchmark 7.42941 364.922 4.0 4.0 0.0 0.0 -3.717891 0.0 0.0 2.73 2.73 1.27 +test 7.42941 364.922 4.0 4.0 0.0 0.0 -3.717891 0.0 0.0 2.73 2.73 1.27 + s +benchmark 1.27 +test 1.27 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-B3LYP-stress.param .param) 2> test.err.141216.inp=Si-B3LYP-stress.param >&2 && mv $(basename Si-B3LYP-stress.param .param).castep test.out.141216.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -212.86939996 -213.07506268 -213.22565144 -0.21394 +test 0.0 0.0 -212.86939996 -213.07506268 -213.22565144 -0.21394 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.6616 -1.6616 0.21394 1.6616 1.6616 0.0 1.0 2.0 +test -1.6616 -1.6616 0.21394 1.6616 1.6616 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si 65.1961 2.75317 2.75317 66.1205 +test -101.3043 Si Si Si 65.1961 2.75317 2.75317 66.1205 + Stress Stress Total Total d d dEtot/dlogE f f p p s +benchmark 6.67279 66.1205 4.0 4.0 0.0 0.0 -3.926338 0.0 0.0 2.71 2.71 1.29 +test 6.67279 66.1205 4.0 4.0 0.0 0.0 -3.926338 0.0 0.0 2.71 2.71 1.29 + s +benchmark 1.29 +test 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename ScC-LDAU-stress.param .param) 2> test.err.141216.inp=ScC-LDAU-stress.param >&2 && mv $(basename ScC-LDAU-stress.param .param).castep test.out.141216.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=ScC-LDAU-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 1.26384 1.28607 1.29042 -0.66 0.66 -1421.06884208 -1421.29433613 +test 1.26384 1.28607 1.29042 -0.66 0.66 -1421.06884208 -1421.29433613 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -1421.33684502 0.0 0.0 0.0 0.0 0.0 0.0 -1421.06914908 +test -1421.33684502 0.0 0.0 0.0 0.0 0.0 0.0 -1421.06914908 + FreeEnergy FreeEnergy Identity_Diff Identity_Diff Ion Ion +benchmark -1421.29462127 -1421.33711771 0.0 0.0 1.0 1.0 +test -1421.29462127 -1421.33711771 0.0 0.0 1.0 1.0 + PS_Energy PS_Energy Pseudo Pseudo Species Species Spin Spin +benchmark -145.3025 -1271.3835 C Sc C Sc 0.999413 0.999461 +test -145.3025 -1271.3835 C Sc C Sc 0.999413 0.999461 + Spin Spin Spin Stress Stress Stress Stress +benchmark 0.999483 1.23 -0.23 -1.09852 0.0 0.0 -1.09852 +test 0.999483 1.23 -0.23 -1.09852 0.0 0.0 -1.09852 + Stress Stress Total Total d d dEtot/dlogE f f p p +benchmark -0.0 -1.08478 4.66 10.34 0.0 1.66 -4.494692 0.0 0.0 3.2 6.52 +test 0.0 -1.08478 4.66 10.34 0.0 1.66 -4.494692 0.0 0.0 3.2 6.52 + s s +benchmark 1.47 2.16 +test 1.47 2.16 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE-stress-spin.param .param) 2> test.err.141216.inp=Si-HSE-stress-spin.param >&2 && mv $(basename Si-HSE-stress-spin.param .param).castep test.out.141216.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.001733 0.000404 2.7e-05 0.0 0.0 -213.86312509 -214.06450832 +test 0.00029 7e-05 6e-06 0.0 0.0 -213.86312904 -214.06451263 + Energy Force Force Force Force Force Force +benchmark -214.21145276 -0.18905 -1.6547 -1.6547 0.18905 1.6547 1.6547 +test -214.21145696 -0.18905 -1.6547 -1.6547 0.18905 1.6547 1.6547 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 0.0 -0.0 + Spin Spin Stress Stress Stress Stress Stress Stress +benchmark 0.0 0.0 -0.389217 3.26763 3.26763 0.562504 7.85167 0.562504 +test -0.0 -0.0 -0.389264 3.26752 3.26752 0.562505 7.85177 0.562505 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.839377 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 4.0 0.0 0.0 -3.83938 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0-stress-spin.param .param) 2> test.err.141216.inp=Si-PBE0-stress-spin.param >&2 && mv $(basename Si-PBE0-stress-spin.param .param).castep test.out.141216.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.000629 0.00015 1.2e-05 0.0 0.0 -214.61946804 -214.82059643 +test 0.000629 0.00015 1.2e-05 0.0 0.0 -214.61946804 -214.82059643 + Energy Force Force Force Force Force Force +benchmark -214.96712844 -0.20276 -1.66487 -1.66487 0.20276 1.66487 1.66487 +test -214.96712844 -0.20276 -1.66487 -1.66487 0.20276 1.66487 1.66487 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total Total +benchmark -0.0 -0.0 93.3822 1.85829 1.85829 94.3616 6.55429 94.3616 4.0 4.0 +test -0.0 -0.0 93.3822 1.85829 1.85829 94.3616 6.55429 94.3616 4.0 4.0 + d d dEtot/dlogE f f p p s s +benchmark 0.0 0.0 -3.832186 0.0 0.0 2.71 2.71 1.29 1.29 +test 0.0 0.0 -3.832186 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HF-stress-spin.param .param) 2> test.err.141216.inp=Si-HF-stress-spin.param >&2 && mv $(basename Si-HF-stress-spin.param .param).castep test.out.141216.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HF-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 0.000368 0.00013 3.4e-05 0.0 0.0 -208.10798102 -208.2999115 +test 0.000368 0.00013 3.4e-05 0.0 0.0 -208.10798102 -208.2999115 + Energy Force Force Force Force Force Force +benchmark -208.44566334 -0.36317 -2.05855 -2.05855 0.36317 2.05855 2.05855 +test -208.44566334 -0.36317 -2.05855 -2.05855 0.36317 2.05855 2.05855 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 -0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total Total +benchmark -0.0 -0.0 363.133 2.59831 2.59831 364.922 7.42938 364.922 4.0 4.0 +test -0.0 -0.0 363.133 2.59831 2.59831 364.922 7.42938 364.922 4.0 4.0 + d d dEtot/dlogE f f p p s s +benchmark 0.0 0.0 -3.717905 0.0 0.0 2.73 2.73 1.27 1.27 +test 0.0 0.0 -3.717905 0.0 0.0 2.73 2.73 1.27 1.27 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-sX-stress-spin.param .param) 2> test.err.141216.inp=Si-sX-stress-spin.param >&2 && mv $(basename Si-sX-stress-spin.param .param).castep test.out.141216.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 6.7e-05 2.2e-05 5e-06 0.0 0.0 -213.95891788 -214.15693243 +test 0.000262 6.3e-05 1e-05 0.0 0.0 -213.9589179 -214.15693243 + Energy Force Force Force Force Force Force +benchmark -214.30361849 -0.24612 -1.73299 -1.73299 0.24612 1.73299 1.73299 +test -214.30361849 -0.24612 -1.73299 -1.73299 0.24612 1.73299 1.73299 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total +benchmark 0.0 0.0 -4.25715 3.08331 3.08331 -3.15967 7.39327 -3.15967 4.0 +test -0.0 -0.0 -4.25715 3.08331 3.08331 -3.15967 7.39327 -3.15967 4.0 + Total d d dEtot/dlogE f f p p s s +benchmark 4.0 0.0 0.0 -3.797804 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 0.0 0.0 -3.797804 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-B3LYP-stress-spin.param .param) 2> test.err.141216.inp=Si-B3LYP-stress-spin.param >&2 && mv $(basename Si-B3LYP-stress-spin.param .param).castep test.out.141216.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-B3LYP-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 1.9e-05 1e-06 0.0 0.0 0.0 -212.86940003 -213.07506269 +test 1.9e-05 1e-06 0.0 0.0 0.0 -212.86940003 -213.07506269 + Energy Force Force Force Force Force Force +benchmark -213.22565144 -0.21394 -1.6616 -1.6616 0.21394 1.6616 1.6616 +test -213.22565144 -0.21394 -1.6616 -1.6616 0.21394 1.6616 1.6616 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si 0.0 -0.0 0.0 + Spin Spin Stress Stress Stress Stress Stress Stress Total Total +benchmark -0.0 -0.0 65.1961 2.75317 2.75317 66.1205 6.67278 66.1205 4.0 4.0 +test -0.0 -0.0 65.1961 2.75317 2.75317 66.1205 6.67278 66.1205 4.0 4.0 + d d dEtot/dlogE f f p p s s +benchmark 0.0 0.0 -3.926337 0.0 0.0 2.71 2.71 1.29 1.29 +test 0.0 0.0 -3.926337 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-HSE-stress.param .param) 2> test.err.141216.inp=Si-HSE-stress.param >&2 && mv $(basename Si-HSE-stress.param .param).castep test.out.141216.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-HSE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.86312575 -214.06450844 -214.21145276 -0.18905 +test 0.0 0.0 -213.86312995 -214.06451265 -214.21145696 -0.18905 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.6547 -1.6547 0.18905 1.6547 1.6547 0.0 1.0 2.0 +test -1.6547 -1.6547 0.18905 1.6547 1.6547 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress +benchmark -101.3043 Si Si Si -0.389235 3.26752 3.26752 +test -101.3043 Si Si Si -0.389236 3.26752 3.26752 + Stress Stress Stress Total Total d d dEtot/dlogE f f +benchmark 0.562535 7.85178 0.562535 4.0 4.0 0.0 0.0 -3.83937 0.0 0.0 +test 0.562534 7.85178 0.562534 4.0 4.0 0.0 0.0 -3.83937 0.0 0.0 + p p s s +benchmark 2.71 2.71 1.29 1.29 +test 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE0-stress.param .param) 2> test.err.141216.inp=Si-PBE0-stress.param >&2 && mv $(basename Si-PBE0-stress.param .param).castep test.out.141216.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE0-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.61946947 -214.82059644 -214.96712844 -0.20276 +test 0.0 0.0 -214.61946947 -214.82059644 -214.96712844 -0.20276 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.66487 -1.66487 0.20276 1.66487 1.66487 0.0 1.0 2.0 +test -1.66487 -1.66487 0.20276 1.66487 1.66487 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si 93.3823 1.85829 1.85829 94.3617 +test -101.3043 Si Si Si 93.3823 1.85829 1.85829 94.3617 + Stress Stress Total Total d d dEtot/dlogE f f p p s +benchmark 6.55429 94.3617 4.0 4.0 0.0 0.0 -3.83217 0.0 0.0 2.71 2.71 1.29 +test 6.55429 94.3617 4.0 4.0 0.0 0.0 -3.83217 0.0 0.0 2.71 2.71 1.29 + s +benchmark 1.29 +test 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-sX-stress.param .param) 2> test.err.141216.inp=Si-sX-stress.param >&2 && mv $(basename Si-sX-stress.param .param).castep test.out.141216.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-sX-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/NLXC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.95891781 -214.15693243 -214.30361849 -0.24612 +test 0.0 0.0 -213.95891781 -214.15693243 -214.30361849 -0.24612 + Force Force Force Force Force Identity_Diff Ion Ion +benchmark -1.73299 -1.73299 0.24612 1.73299 1.73299 0.0 1.0 2.0 +test -1.73299 -1.73299 0.24612 1.73299 1.73299 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Stress Stress Stress Stress +benchmark -101.3043 Si Si Si -4.25715 3.08331 3.08331 -3.15968 +test -101.3043 Si Si Si -4.25715 3.08331 3.08331 -3.15968 + Stress Stress Total Total d d dEtot/dlogE f f p p +benchmark 7.39328 -3.15968 4.0 4.0 0.0 0.0 -3.797805 0.0 0.0 2.71 2.71 +test 7.39328 -3.15968 4.0 4.0 0.0 0.0 -3.797805 0.0 0.0 2.71 2.71 + s s +benchmark 1.29 1.29 +test 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-LDA-spin.param .param) 2> test.err.141216.inp=Si-LDA-spin.param >&2 && mv $(basename Si-LDA-spin.param .param).castep test.out.141216.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.2e-05 0.0 0.0 -6.912088 -6.912085 -3.435162 -3.435162 +test 1.2e-05 0.0 0.0 -6.912088 -6.912085 -3.435162 -3.435162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.88257 4.882572 5.704305 5.704313 11.426536 11.426539 +test 4.88257 4.882572 5.704305 5.704313 11.426536 11.426539 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.856599 13.856603 17.340212 17.340216 19.185017 19.185022 +test 13.856599 13.856603 17.340212 17.340216 19.185017 19.185022 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.082549 20.08256 21.667916 21.667921 24.679419 24.679419 +test 20.082549 20.08256 21.667916 21.667921 24.679419 24.679419 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.49009 -7.924169 -6.159469 -3.551834 -2.324532 3.955266 +test 28.49009 -7.924169 -6.159469 -3.551834 -2.324532 3.955266 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.274269 6.808724 7.176414 8.301351 12.113153 12.68359 +test 4.274269 6.808724 7.176414 8.301351 12.113153 12.68359 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.053991 17.019892 17.74224 18.317607 19.213112 19.754265 +test 14.053991 17.019892 17.74224 18.317607 19.213112 19.754265 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.754621 22.494698 22.842125 24.05996 26.644684 26.688849 +test 21.754621 22.494698 22.842125 24.05996 26.644684 26.688849 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.684222 -6.294586 -2.090251 -1.197222 3.356513 3.691921 +test -8.684222 -6.294586 -2.090251 -1.197222 3.356513 3.691921 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.133208 8.524718 9.041263 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-2.986934 2.614631 2.614634 8.526896 8.526899 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.491711 11.491714 13.725397 13.7254 16.63233 16.632336 +test 11.491711 11.491714 13.725397 13.7254 16.63233 16.632336 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.380952 18.380953 19.853437 19.853441 22.913109 22.913109 +test 18.380952 18.380953 19.853437 19.853441 22.913109 22.913109 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.912336 23.912341 25.618074 -6.912088 -6.912085 -3.435162 +test 23.912336 23.912341 25.618074 -6.912088 -6.912085 -3.435162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.435161 4.882571 4.882574 5.704303 5.704311 11.426536 +test -3.435161 4.882571 4.882574 5.704303 5.704311 11.426536 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.42654 13.856599 13.856602 17.340213 17.340217 19.185019 +test 11.42654 13.856599 13.856602 17.340213 17.340217 19.185019 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.185025 20.082548 20.082558 21.667916 21.667921 24.67942 +test 19.185025 20.082548 20.082558 21.667916 21.667921 24.67942 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.679421 28.490098 -7.307589 -6.545938 -3.773311 -2.652656 +test 24.679421 28.490098 -7.307589 -6.545938 -3.773311 -2.652656 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.983589 4.889172 6.857222 7.145811 10.110643 11.212342 +test 2.983589 4.889172 6.857222 7.145811 10.110643 11.212342 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.90966 15.133678 16.53129 17.452445 18.468843 18.74903 +test 13.90966 15.133678 16.53129 17.452445 18.468843 18.74903 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.213975 20.645859 21.414232 23.560817 23.893604 24.93057 +test 20.213975 20.645859 21.414232 23.560817 23.893604 24.93057 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.728867 -7.516607 -6.496151 -3.890764 -1.98975 1.873823 +test 26.728867 -7.516607 -6.496151 -3.890764 -1.98975 1.873823 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.774296 8.031469 8.758108 8.875445 9.562821 14.920761 +test 4.774296 8.031469 8.758108 8.875445 9.562821 14.920761 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.322145 16.516513 16.61513 16.763949 18.290578 21.090929 +test 16.322145 16.516513 16.61513 16.763949 18.290578 21.090929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.122055 22.314774 22.527348 23.62004 24.40325 26.45479 +test 21.122055 22.314774 22.527348 23.62004 24.40325 26.45479 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.45847244 0.0 0.0 0.0 0.0 0.0 0.0 -214.45847244 +test -214.45847244 0.0 0.0 0.0 0.0 0.0 0.0 -214.45847244 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.3043 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.7 2.7 1.3 1.3 +test 0.75 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-WC.param .param) 2> test.err.141216.inp=Si-WC.param >&2 && mv $(basename Si-WC.param .param).castep test.out.141216.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.907679 -6.907646 -3.417571 -3.417562 4.907803 +test 0.0 0.0 -6.907679 -6.907646 -3.417571 -3.417562 4.907803 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.907824 5.722265 5.722358 11.430428 11.430512 13.873836 +test 4.907824 5.722265 5.722358 11.430428 11.430512 13.873836 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.873839 17.371937 17.371988 19.249003 19.249063 20.08551 +test 13.873839 17.371937 17.371988 19.249003 19.249063 20.08551 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.085662 21.669146 21.669283 24.715135 24.715135 28.532955 +test 20.085662 21.669146 21.669283 24.715135 24.715135 28.532955 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.918339 -6.151372 -3.535884 -2.313822 3.982612 4.295188 +test -7.918339 -6.151372 -3.535884 -2.313822 3.982612 4.295188 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.829212 7.192415 8.311682 12.124614 12.701098 14.10002 +test 6.829212 7.192415 8.311682 12.124614 12.701098 14.10002 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.029795 17.768853 18.334928 19.236826 19.787467 21.76965 +test 17.029795 17.768853 18.334928 19.236826 19.787467 21.76965 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.512456 22.86595 24.106587 26.69223 26.743001 -8.678529 +test 22.512456 22.86595 24.106587 26.69223 26.743001 -8.678529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.279637 -2.083787 -1.19557 3.377013 3.719397 5.149094 +test -6.279637 -2.083787 -1.19557 3.377013 3.719397 5.149094 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.549724 9.061905 10.880575 12.139627 12.781491 14.941001 +test 8.549724 9.061905 10.880575 12.139627 12.781491 14.941001 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.05239 19.931632 20.383786 22.088955 22.225778 22.634648 +test 15.05239 19.931632 20.383786 22.088955 22.225778 22.634648 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.907152 26.150919 26.191708 27.593345 -8.867189 -6.424767 +test 23.907152 26.150919 26.191708 27.593345 -8.867189 -6.424767 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.744192 -0.744192 2.421837 3.947272 3.947272 8.152825 +test -0.744192 -0.744192 2.421837 3.947272 3.947272 8.152825 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.766565 11.91693 11.91693 12.045924 12.045924 13.410926 +test 11.766565 11.91693 11.91693 12.045924 12.045924 13.410926 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.755681 20.84081 22.941404 22.941404 23.302686 23.302686 +test 20.755681 20.84081 22.941404 22.941404 23.302686 23.302686 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.932108 28.277375 28.277379 -9.526411 -5.366617 -0.627814 +test 26.932108 28.277375 28.277379 -9.526411 -5.366617 -0.627814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.627814 2.596207 4.067614 4.067614 8.286643 9.539583 +test -0.627814 2.596207 4.067614 4.067614 8.286643 9.539583 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.539583 10.238674 14.258336 14.930134 14.930134 18.065129 +test 9.539583 10.238674 14.258336 14.930134 14.930134 18.065129 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.54732 19.54732 23.409269 25.327357 26.311342 26.311342 +test 19.54732 19.54732 23.409269 25.327357 26.311342 26.311342 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.956362 27.956362 -10.43029 -3.365157 -0.287337 -0.287337 +test 27.956362 27.956362 -10.43029 -3.365157 -0.287337 -0.287337 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.71679 4.07126 4.07126 7.450444 8.133309 8.133309 +test 2.71679 4.07126 4.07126 7.450444 8.133309 8.133309 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.525785 12.355313 15.666381 15.666381 18.920846 18.920846 +test 9.525785 12.355313 15.666381 15.666381 18.920846 18.920846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.988444 20.491581 26.606108 26.606108 27.453147 27.453147 +test 18.988444 20.491581 26.606108 26.606108 27.453147 27.453147 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.680168 -11.021531 -1.052733 0.202477 0.202477 3.135435 +test 29.680168 -11.021531 -1.052733 0.202477 0.202477 3.135435 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.516934 3.516934 5.383799 8.23642 8.23642 9.277762 +test 3.516934 3.516934 5.383799 8.23642 8.23642 9.277762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.299902 13.184192 13.184192 17.052549 22.496579 22.496579 +test 11.299902 13.184192 13.184192 17.052549 22.496579 22.496579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.54636 26.294928 26.294928 27.085777 27.085777 28.711049 +test 22.54636 26.294928 26.294928 27.085777 27.085777 28.711049 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.135699 0.519964 0.519964 0.519964 3.080875 3.080875 +test -11.135699 0.519964 0.519964 0.519964 3.080875 3.080875 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.080875 4.177042 8.650866 8.808655 8.808655 11.913742 +test 3.080875 4.177042 8.650866 8.808655 8.808655 11.913742 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.913742 11.913742 15.727524 25.602075 25.602075 25.602075 +test 11.913742 11.913742 15.727524 25.602075 25.602075 25.602075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.036911 26.036911 26.036912 27.033586 27.033586 -10.982169 +test 26.036911 26.036911 26.036912 27.033586 27.033586 -10.982169 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.749213 -0.330316 -0.330316 2.569906 4.248627 4.248627 +test -0.749213 -0.330316 -0.330316 2.569906 4.248627 4.248627 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Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.244242 18.244242 19.921469 21.274931 22.051286 26.64269 +test 18.244242 18.244242 19.921469 21.274931 22.051286 26.64269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.390869 28.544756 28.544756 -8.872615 -5.034918 -2.1678 +test 28.390869 28.544756 28.544756 -8.872615 -5.034918 -2.1678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.1678 1.253895 2.225815 8.725927 8.725927 11.302522 +test -2.1678 1.253895 2.225815 8.725927 8.725927 11.302522 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.723816 13.819509 14.312125 14.312125 16.616211 16.925719 +test 11.723816 13.819509 14.312125 14.312125 16.616211 16.925719 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.310117 17.310117 19.952457 24.649676 25.164659 25.16466 +test 17.310117 17.310117 19.952457 24.649676 25.164659 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-2.97368 -2.973674 2.644858 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.64489 8.539079 8.539123 11.498165 11.498237 13.742304 +test 2.64489 8.539079 8.539123 11.498165 11.498237 13.742304 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.74231 16.642785 16.642863 18.415298 18.415317 19.907221 +test 13.74231 16.642785 16.642863 18.415298 18.415317 19.907221 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.907264 22.942339 22.942356 23.967109 23.967158 25.632017 +test 19.907264 22.942339 22.942356 23.967109 23.967158 25.632017 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.907679 -6.907646 -3.417571 -3.417562 4.907803 4.907824 +test -6.907679 -6.907646 -3.417571 -3.417562 4.907803 4.907824 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.722265 5.722358 11.430428 11.430512 13.873836 13.873839 +test 5.722265 5.722358 11.430428 11.430512 13.873836 13.873839 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.371937 17.371988 19.249003 19.249063 20.08551 20.085662 +test 17.371937 17.371988 19.249003 19.249063 20.08551 20.085662 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.669146 21.669283 24.715135 24.715136 28.532942 -7.302457 +test 21.669146 21.669283 24.715135 24.715136 28.532942 -7.302457 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.539946 -3.754083 -2.640913 3.012841 4.913352 6.87173 +test -6.539946 -3.754083 -2.640913 3.012841 4.913352 6.87173 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.164044 10.117416 11.224763 13.921522 15.152562 16.562888 +test 7.164044 10.117416 11.224763 13.921522 15.152562 16.562888 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.49965 18.473846 18.767115 20.244034 20.698424 21.426548 +test 17.49965 18.473846 18.767115 20.244034 20.698424 21.426548 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.592863 23.905787 24.981645 26.766707 -7.512109 -6.489246 +test 23.592863 23.905787 24.981645 26.766707 -7.512109 -6.489246 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.87099 -1.985171 1.909737 4.798218 8.039064 8.769051 +test -3.87099 -1.985171 1.909737 4.798218 8.039064 8.769051 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.889031 9.585307 14.936628 16.372648 16.524117 16.616172 +test 8.889031 9.585307 14.936628 16.372648 16.524117 16.616172 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.793082 18.310069 21.10099 21.148974 22.364719 22.571306 +test 16.793082 18.310069 21.10099 21.148974 22.364719 22.571306 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.684473 24.430347 26.48755 -214.46483899 0.0 0.0 0.0 0.0 +test 23.684473 24.430347 26.48755 -214.46483899 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.46483899 0.0 1.0 2.0 -101.4992 Si +test 0.0 0.0 -214.46483899 0.0 1.0 2.0 -101.4992 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-WC-spin.param .param) 2> test.err.141216.inp=Si-WC-spin.param >&2 && mv $(basename Si-WC-spin.param .param).castep test.out.141216.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8e-06 0.0 0.0 -6.907689 -6.907655 -3.417575 -3.417567 +test 8e-06 0.0 0.0 -6.907689 -6.907655 -3.417575 -3.417567 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.9078 4.907821 5.722261 5.722354 11.430421 11.430506 +test 4.9078 4.907821 5.722261 5.722354 11.430421 11.430506 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.873831 13.873834 17.371936 17.371988 19.249007 19.249066 +test 13.873831 13.873834 17.371936 17.371988 19.249007 19.249066 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.085502 20.085654 21.669139 21.669276 24.715135 24.715135 +test 20.085502 20.085654 21.669139 21.669276 24.715135 24.715135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.532932 -7.918348 -6.15138 -3.53589 -2.313829 3.982609 +test 28.532932 -7.918348 -6.15138 -3.53589 -2.313829 3.982609 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.295184 6.829208 7.192411 8.311676 12.124609 12.701093 +test 4.295184 6.829208 7.192411 8.311676 12.124609 12.701093 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.100021 17.029788 17.76885 18.334923 19.236822 19.787465 +test 14.100021 17.029788 17.76885 18.334923 19.236822 19.787465 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.769647 22.512453 22.865947 24.106587 26.69223 26.743003 +test 21.769647 22.512453 22.865947 24.106587 26.69223 26.743003 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.678537 -6.279643 -2.083795 -1.195579 3.377008 3.719395 +test -8.678537 -6.279643 -2.083795 -1.195579 3.377008 3.719395 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.149089 8.549723 9.061901 10.880574 12.139623 12.781486 +test 5.149089 8.549723 9.061901 10.880574 12.139623 12.781486 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.940995 15.052385 19.931632 20.383781 22.088954 22.225777 +test 14.940995 15.052385 19.931632 20.383781 22.088954 22.225777 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.634643 23.907148 26.150917 26.191706 27.593344 -8.867197 +test 22.634643 23.907148 26.150917 26.191706 27.593344 -8.867197 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.424772 -0.744202 -0.744202 2.421833 3.947269 3.947269 +test -6.424772 -0.744202 -0.744202 2.421833 3.947269 3.947269 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.15283 11.766561 11.916925 11.916925 12.04592 12.04592 +test 8.15283 11.766561 11.916925 11.916925 12.04592 12.04592 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.41092 20.755681 20.840805 22.941405 22.941405 23.302683 +test 13.41092 20.755681 20.840805 22.941405 22.941405 23.302683 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.302683 26.932109 28.277365 28.277374 -9.526419 -5.366623 +test 23.302683 26.932109 28.277365 28.277374 -9.526419 -5.366623 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.627824 -0.627824 2.596202 4.06761 4.06761 8.286647 +test -0.627824 -0.627824 2.596202 4.06761 4.06761 8.286647 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.539579 9.539579 10.238671 14.258332 14.930129 14.930129 +test 9.539579 9.539579 10.238671 14.258332 14.930129 14.930129 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.065125 19.54732 19.54732 23.409274 25.327354 26.311337 +test 18.065125 19.54732 19.54732 23.409274 25.327354 26.311337 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.311337 27.956355 27.956355 -10.430297 -3.365165 -0.287347 +test 26.311337 27.956355 27.956355 -10.430297 -3.365165 -0.287347 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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27.453141 27.453141 29.680164 -11.021538 -1.052741 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.202468 0.202468 3.135427 3.516926 3.516926 5.383789 +test 0.202468 0.202468 3.135427 3.516926 3.516926 5.383789 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.236417 8.236417 9.277767 11.299905 13.18419 13.18419 +test 8.236417 8.236417 9.277767 11.299905 13.18419 13.18419 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.05256 22.496573 22.496573 22.546355 26.294922 26.294922 +test 17.05256 22.496573 22.496573 22.546355 26.294922 26.294922 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.085772 27.085772 28.711043 -11.135706 0.519955 0.519955 +test 27.085772 27.085772 28.711043 -11.135706 0.519955 0.519955 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.519955 3.080867 3.080867 3.080867 4.177031 8.650874 +test 0.519955 3.080867 3.080867 3.080867 4.177031 8.650874 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.808652 8.808652 11.913741 11.913741 11.913741 15.727537 +test 8.808652 8.808652 11.913741 11.913741 11.913741 15.727537 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.602067 25.602067 25.602067 26.036907 26.036907 26.036907 +test 25.602067 25.602067 25.602067 26.036907 26.036907 26.036907 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.033582 27.033582 -10.982176 -0.749223 -0.330324 -0.330324 +test 27.033582 27.033582 -10.982176 -0.749223 -0.330324 -0.330324 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.5699 4.248618 4.248618 5.093889 7.413859 9.118977 +test 2.5699 4.248618 4.248618 5.093889 7.413859 9.118977 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.543805 12.388965 12.388965 12.949035 17.716915 21.797224 +test 9.543805 12.388965 12.388965 12.949035 17.716915 21.797224 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.797224 23.709535 23.75108 25.521252 27.784922 27.784922 +test 21.797224 23.709535 23.75108 25.521252 27.784922 27.784922 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.609598 -10.196148 -2.858617 -1.437902 -1.437902 1.721829 +test 28.609598 -10.196148 -2.858617 -1.437902 -1.437902 1.721829 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.821344 6.34441 6.34441 8.783431 10.05361 11.788788 +test 3.821344 6.34441 6.34441 8.783431 10.05361 11.788788 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.871558 13.871558 14.577097 18.244238 18.244238 19.921465 +test 13.871558 13.871558 14.577097 18.244238 18.244238 19.921465 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.274928 22.051286 26.642686 28.390865 28.544749 28.54475 +test 21.274928 22.051286 26.642686 28.390865 28.544749 28.54475 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.872623 -5.034928 -2.167808 -2.167808 1.253893 2.225814 +test -8.872623 -5.034928 -2.167808 -2.167808 1.253893 2.225814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.725916 8.725916 11.302514 11.723813 13.819509 14.312116 +test 8.725916 8.725916 11.302514 11.723813 13.819509 14.312116 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.312116 16.616207 16.925724 17.310119 17.310119 19.952455 +test 14.312116 16.616207 16.925724 17.310119 17.310119 19.952455 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.649677 25.164657 25.164658 25.432951 26.541035 -7.115162 +test 24.649677 25.164657 25.164658 25.432951 26.541035 -7.115162 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.115134 -2.418747 -2.418747 1.37843 1.378473 10.520067 +test -7.115134 -2.418747 -2.418747 1.37843 1.378473 10.520067 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.520067 12.409971 12.409971 13.386793 13.386821 13.869285 +test 10.520067 12.409971 12.409971 13.386793 13.386821 13.869285 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.869286 20.129773 20.129801 20.417092 20.417092 21.093444 +test 13.869286 20.129773 20.129801 20.417092 20.417092 21.093444 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.093444 22.22387 22.22398 27.953215 -7.000372 -7.000339 +test 21.093444 22.22387 22.22398 27.953215 -7.000372 -7.000339 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.973686 -2.97368 2.644855 2.644887 8.539071 8.539115 +test -2.973686 -2.97368 2.644855 2.644887 8.539071 8.539115 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.498156 11.498228 13.7423 13.742306 16.642779 16.642857 +test 11.498156 11.498228 13.7423 13.742306 16.642779 16.642857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.415299 18.415318 19.907221 19.907264 22.942337 22.942353 +test 18.415299 18.415318 19.907221 19.907264 22.942337 22.942353 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.967109 23.967158 25.632011 -6.907689 -6.907655 -3.417576 +test 23.967109 23.967158 25.632011 -6.907689 -6.907655 -3.417576 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.417567 4.9078 4.907821 5.722258 5.722351 11.430418 +test -3.417567 4.9078 4.907821 5.722258 5.722351 11.430418 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.430503 13.873832 13.873835 17.371939 17.37199 19.249006 +test 11.430503 13.873832 13.873835 17.371939 17.37199 19.249006 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.249065 20.085501 20.085654 21.669135 21.669272 24.715134 +test 19.249065 20.085501 20.085654 21.669135 21.669272 24.715134 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.715134 28.532943 -7.302466 -6.539955 -3.754087 -2.640919 +test 24.715134 28.532943 -7.302466 -6.539955 -3.754087 -2.640919 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.012838 4.913348 6.871723 7.164037 10.117408 11.224756 +test 3.012838 4.913348 6.871723 7.164037 10.117408 11.224756 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.921516 15.152558 16.562889 17.499651 18.473838 18.767111 +test 13.921516 15.152558 16.562889 17.499651 18.473838 18.767111 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.244032 20.698425 21.426541 23.592861 23.905779 24.981644 +test 20.244032 20.698425 21.426541 23.592861 23.905779 24.981644 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.76669 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-0.0 0.0 0.0 +test 0.0 1.0 2.0 -101.4992 Si Si Si -0.0 0.0 0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PW91-spin.param .param) 2> test.err.141216.inp=Si-PW91-spin.param >&2 && mv $(basename Si-PW91-spin.param .param).castep test.out.141216.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.6e-05 0.0 0.0 -6.918919 -6.918793 -3.373619 -3.373589 +test 1.6e-05 0.0 0.0 -6.918919 -6.918793 -3.373619 -3.373589 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.000589 5.000863 5.763337 5.763455 11.443809 11.443923 +test 5.000589 5.000863 5.763337 5.763455 11.443809 11.443923 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.918386 13.91872 17.535255 17.535356 19.439613 19.439625 +test 13.918386 13.91872 17.535255 17.535356 19.439613 19.439625 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.087802 20.088482 21.650404 21.650478 24.853368 24.853672 +test 20.087802 20.088482 21.650404 21.650478 24.853368 24.853672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.683911 -7.925332 -6.147758 -3.498098 -2.295036 4.075716 +test 28.683911 -7.925332 -6.147758 -3.498098 -2.295036 4.075716 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.352295 6.897968 7.237456 8.340731 12.147401 12.761435 +test 4.352295 6.897968 7.237456 8.340731 12.147401 12.761435 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.292224 17.053553 17.85173 18.407026 19.312413 19.893512 +test 14.292224 17.053553 17.85173 18.407026 19.312413 19.893512 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.839256 22.545068 22.967733 24.227787 26.829102 26.899517 +test 21.839256 22.545068 22.967733 24.227787 26.829102 26.899517 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.684074 -6.248726 -2.079841 -1.208195 3.431439 3.802789 +test -8.684074 -6.248726 -2.079841 -1.208195 3.431439 3.802789 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.186661 8.653923 9.134347 10.993597 12.213545 12.859863 +test 5.186661 8.653923 9.134347 10.993597 12.213545 12.859863 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.978773 15.102471 20.081297 20.47811 22.192093 22.316108 +test 14.978773 15.102471 20.081297 20.47811 22.192093 22.316108 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.657432 23.94606 26.266577 26.300396 27.749567 -8.871077 +test 22.657432 23.94606 26.266577 26.300396 27.749567 -8.871077 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.38668 -0.769993 -0.769993 2.484739 4.001872 4.001872 +test -6.38668 -0.769993 -0.769993 2.484739 4.001872 4.001872 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26.90819 -7.523091 +test 21.47105 23.682816 23.95609 25.137889 26.90819 -7.523091 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.491867 -3.818691 -1.989086 2.027868 4.87897 8.055635 +test -6.491867 -3.818691 -1.989086 2.027868 4.87897 8.055635 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.807479 8.93608 9.636696 15.03753 16.53355 16.54806 +test 8.807479 8.93608 9.636696 15.03753 16.53355 16.54806 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.59997 16.895112 18.368736 21.10743 21.321409 22.557908 +test 16.59997 16.895112 18.368736 21.10743 21.321409 22.557908 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.66369 23.84788 24.522047 26.613317 -6.918919 -6.918793 +test 22.66369 23.84788 24.522047 26.613317 -6.918919 -6.918793 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.373619 -3.373589 5.00059 5.000864 5.763335 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8.19693 8.19693 9.766117 12.548598 15.748486 +test 7.504702 8.19693 8.19693 9.766117 12.548598 15.748486 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.748486 18.992067 18.992067 19.10881 20.757967 26.614829 +test 15.748486 18.992067 18.992067 19.10881 20.757967 26.614829 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.614829 27.5052 27.5052 29.766365 -11.000211 -1.065338 +test 26.614829 27.5052 27.5052 29.766365 -11.000211 -1.065338 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.171363 0.171363 3.174991 3.537187 3.537187 5.408758 +test 0.171363 0.171363 3.174991 3.537187 3.537187 5.408758 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.290141 8.290141 9.540933 11.504834 13.316059 13.316059 +test 8.290141 8.290141 9.540933 11.504834 13.316059 13.316059 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.385305 22.546117 22.546117 22.625474 26.316963 26.316963 +test 17.385305 22.546117 22.546117 22.625474 26.316963 26.316963 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.134955 27.134955 28.778531 -11.111135 0.482806 0.482806 +test 27.134955 27.134955 28.778531 -11.111135 0.482806 0.482806 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.482806 3.107095 3.107095 3.107095 4.210048 8.829973 +test 0.482806 3.107095 3.107095 3.107095 4.210048 8.829973 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.829973 8.941571 12.083617 12.083617 12.083617 16.105475 +test 8.829973 8.941571 12.083617 12.083617 12.083617 16.105475 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.647331 25.647331 25.647331 26.122825 26.122825 26.122825 +test 25.647331 25.647331 25.647331 26.122825 26.122825 26.122825 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.019997 27.019997 -10.961844 -0.777007 -0.348791 -0.348791 +test 27.019997 27.019997 -10.961844 -0.777007 -0.348791 -0.348791 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.625981 4.257421 4.257421 5.129967 7.490209 9.140025 +test 2.625981 4.257421 4.257421 5.129967 7.490209 9.140025 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.803491 12.551107 12.551107 13.122971 18.014024 21.863564 +test 9.803491 12.551107 12.551107 13.122971 18.014024 21.863564 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.863564 23.709362 23.810706 25.575881 27.843367 27.843367 +test 21.863564 23.709362 23.810706 25.575881 27.843367 27.843367 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.626309 -10.180721 -2.88228 -1.444001 -1.444001 1.813277 +test 28.626309 -10.180721 -2.88228 -1.444001 -1.444001 1.813277 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.936088 6.345902 6.345902 8.821081 10.073712 12.008322 +test 3.936088 6.345902 6.345902 8.821081 10.073712 12.008322 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.000428 14.000428 14.78398 18.330542 18.330542 19.92909 +test 14.000428 14.000428 14.78398 18.330542 18.330542 19.92909 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.345287 22.22773 26.740396 28.46974 28.580506 28.580506 +test 21.345287 22.22773 26.740396 28.46974 28.580506 28.580506 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.864958 -5.050578 -2.168275 -2.168275 1.367079 2.357532 +test -8.864958 -5.050578 -2.168275 -2.168275 1.367079 2.357532 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.728378 8.728378 11.35204 11.742508 13.983267 14.31791 +test 8.728378 8.728378 11.35204 11.742508 13.983267 14.31791 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.31791 16.628851 17.12839 17.499126 17.499127 20.050795 +test 14.31791 16.628851 17.12839 17.499126 17.499127 20.050795 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.813694 25.278131 25.278131 25.515434 26.657838 -7.118363 +test 24.813694 25.278131 25.278131 25.515434 26.657838 -7.118363 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.11826 -2.417568 -2.417568 1.505256 1.505364 10.524678 +test -7.11826 -2.417568 -2.417568 1.505256 1.505364 10.524678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.524678 12.425654 12.425654 13.473883 13.474203 13.885007 +test 10.524678 12.425654 12.425654 13.473883 13.474203 13.885007 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.885888 20.289597 20.290154 20.610786 20.610786 21.194176 +test 13.885888 20.289597 20.290154 20.610786 20.610786 21.194176 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.194177 22.404945 22.405243 27.942783 -7.006542 -7.00642 +test 21.194177 22.404945 22.405243 27.942783 -7.006542 -7.00642 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.946118 -2.946099 2.745119 2.745217 8.574734 8.574801 +test -2.946118 -2.946099 2.745119 2.745217 8.574734 8.574801 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.517245 11.517352 13.790765 13.791081 16.67573 16.675996 +test 11.517245 11.517352 13.790765 13.791081 16.67573 16.675996 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.56903 18.569336 20.072852 20.072932 23.026021 23.026394 +test 18.56903 18.569336 20.072852 20.072932 23.026021 23.026394 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.134344 24.134429 25.681764 -6.918919 -6.918793 -3.373619 +test 24.134344 24.134429 25.681764 -6.918919 -6.918793 -3.373619 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.373589 5.00059 5.000864 5.763334 5.763453 11.443804 +test -3.373589 5.00059 5.000864 5.763334 5.763453 11.443804 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.443918 13.91839 13.918725 17.535273 17.535374 19.439606 +test 11.443918 13.91839 13.918725 17.535273 17.535374 19.439606 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.439618 20.087806 20.088487 21.650395 21.65047 24.853367 +test 19.439618 20.087806 20.088487 21.650395 21.65047 24.853367 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.853672 28.683936 -7.312556 -6.546294 -3.703791 -2.618614 +test 24.853672 28.683936 -7.312556 -6.546294 -3.703791 -2.618614 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.10813 4.995847 6.910519 7.217208 10.140504 11.251658 +test 3.10813 4.995847 6.910519 7.217208 10.140504 11.251658 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.972229 15.206414 16.704416 17.662724 18.477866 18.836389 +test 13.972229 15.206414 16.704416 17.662724 18.477866 18.836389 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.353927 20.83933 21.471045 23.682817 23.956084 25.137884 +test 20.353927 20.83933 21.471045 23.682817 23.956084 25.137884 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.908199 -7.523091 -6.491866 -3.818691 -1.989085 2.027868 +test 26.908199 -7.523091 -6.491866 -3.818691 -1.989085 2.027868 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.878971 8.055632 8.807476 8.936079 9.636696 15.037539 +test 4.878971 8.055632 8.807476 8.936079 9.636696 15.037539 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.53356 16.548053 16.599968 16.895122 18.368739 21.107428 +test 16.53356 16.548053 16.599968 16.895122 18.368739 21.107428 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.321428 22.557899 22.663686 23.847876 24.522039 26.613328 +test 21.321428 22.557899 22.663686 23.847876 24.522039 26.613328 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.95623705 0.0 0.0 0.0 0.0 0.0 0.0 -214.95623705 +test -214.95623705 0.0 0.0 -0.0 -0.0 0.0 0.0 -214.95623705 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PW91.param .param) 2> test.err.141216.inp=Si-PW91.param >&2 && mv $(basename Si-PW91.param .param).castep test.out.141216.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.918906 -6.918781 -3.373612 -3.373582 5.000592 +test 0.0 0.0 -6.918906 -6.918781 -3.373612 -3.373582 5.000592 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.000867 5.763345 5.763463 11.443818 11.443932 13.918395 +test 5.000867 5.763345 5.763463 11.443818 11.443932 13.918395 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.918729 17.53526 17.535361 19.439604 19.439616 20.087816 +test 13.918729 17.53526 17.535361 19.439604 19.439616 20.087816 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.088496 21.650412 21.650487 24.853368 24.853672 28.683929 +test 20.088496 21.650412 21.650487 24.853368 24.853672 28.683929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.925319 -6.147747 -3.498091 -2.295027 4.075719 4.352301 +test -7.925319 -6.147747 -3.498091 -2.295027 4.075719 4.352301 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.897974 7.237464 8.340739 12.147408 12.761443 14.292225 +test 6.897974 7.237464 8.340739 12.147408 12.761443 14.292225 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.053566 17.851733 18.407034 19.312419 19.893514 21.839263 +test 17.053566 17.851733 18.407034 19.312419 19.893514 21.839263 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.545072 22.967736 24.227786 26.829104 26.899511 -8.684062 +test 22.545072 22.967736 24.227786 26.829104 26.899511 -8.684062 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.248718 -2.079831 -1.208183 3.431446 3.802793 5.186668 +test -6.248718 -2.079831 -1.208183 3.431446 3.802793 5.186668 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.653927 9.134352 10.993597 12.213552 12.859869 14.978784 +test 8.653927 9.134352 10.993597 12.213552 12.859869 14.978784 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.102478 20.081293 20.478117 22.192094 22.316108 22.657443 +test 15.102478 20.081293 20.478117 22.192094 22.316108 22.657443 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.946066 26.266577 26.300399 27.749571 -8.871065 -6.386672 +test 23.946066 26.266577 26.300399 27.749571 -8.871065 -6.386672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.76998 -0.76998 2.484747 4.001878 4.001878 8.384619 +test -0.76998 -0.76998 2.484747 4.001878 4.001878 8.384619 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.90081 11.932012 11.932012 12.100522 12.100522 13.485257 +test 11.90081 11.932012 11.932012 12.100522 12.100522 13.485257 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.90798 20.921718 23.070094 23.070094 23.348301 23.348301 +test 20.90798 20.921718 23.070094 23.070094 23.348301 23.348301 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.17737 28.306722 28.306741 -9.517852 -5.342823 -0.653529 +test 27.17737 28.306722 28.306741 -9.517852 -5.342823 -0.653529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.653529 2.658815 4.114615 4.114615 8.486142 9.587296 +test -0.653529 2.658815 4.114615 4.114615 8.486142 9.587296 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.587296 10.371705 14.389541 14.952243 14.952243 18.156918 +test 9.587296 10.371705 14.389541 14.952243 14.952243 18.156918 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.664826 19.664826 23.708931 25.424187 26.329511 26.329511 +test 19.664826 19.664826 23.708931 25.424187 26.329511 26.329511 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.997137 27.997137 -10.413029 -3.358308 -0.313875 -0.313875 +test 27.997137 27.997137 -10.413029 -3.358308 -0.313875 -0.313875 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.772774 4.097822 4.097822 7.504712 8.196932 8.196932 +test 2.772774 4.097822 4.097822 7.504712 8.196932 8.196932 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.766107 12.548589 15.748495 15.748495 18.99207 18.99207 +test 9.766107 12.548589 15.748495 15.748495 18.99207 18.99207 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.108813 20.757948 26.614836 26.614836 27.50521 27.50521 +test 19.108813 20.757948 26.614836 26.614836 27.50521 27.50521 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.76637 -11.000201 -1.065326 0.171376 0.171376 3.175002 +test 29.76637 -11.000201 -1.065326 0.171376 0.171376 3.175002 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.537198 3.537198 5.408771 8.290141 8.290141 9.540918 +test 3.537198 3.537198 5.408771 8.290141 8.290141 9.540918 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.504831 13.316064 13.316064 17.385275 22.546125 22.546125 +test 11.504831 13.316064 13.316064 17.385275 22.546125 22.546125 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.625484 26.316969 26.316969 27.134962 27.134962 28.778541 +test 22.625484 26.316969 26.316969 27.134962 27.134962 28.778541 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.111126 0.482819 0.482819 0.482819 3.107106 3.107106 +test -11.111126 0.482819 0.482819 0.482819 3.107106 3.107106 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.107106 4.210062 8.829974 8.829974 8.941554 12.083622 +test 3.107106 4.210062 8.829974 8.829974 8.941554 12.083622 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.083622 12.083622 16.105437 25.647345 25.647345 25.647345 +test 12.083622 12.083622 16.105437 25.647345 25.647345 25.647345 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.122834 26.122834 26.122834 27.019995 27.019995 -10.961835 +test 26.122834 26.122834 26.122834 27.019995 27.019995 -10.961835 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.776993 -0.348779 -0.348779 2.625989 4.257434 4.257434 +test -0.776993 -0.348779 -0.348779 2.625989 4.257434 4.257434 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.129979 7.49021 9.140025 9.803476 12.551113 12.551113 +test 5.129979 7.49021 9.140025 9.803476 12.551113 12.551113 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.122964 18.014 21.863575 21.863575 23.709364 23.81071 +test 13.122964 18.014 21.863575 21.863575 23.709364 23.81071 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.575894 27.843376 27.843376 28.626313 -10.180711 -2.882267 +test 25.575894 27.843376 27.843376 28.626313 -10.180711 -2.882267 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.44399 -1.44399 1.813282 3.93609 6.345917 6.345917 +test -1.44399 -1.44399 1.813282 3.93609 6.345917 6.345917 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.821091 10.073713 12.008311 14.000437 14.000437 14.783961 +test 8.821091 10.073713 12.008311 14.000437 14.000437 14.783961 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.330549 18.330549 19.929091 21.345289 22.227723 26.740403 +test 18.330549 18.330549 19.929091 21.345289 22.227723 26.740403 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.46974 28.580517 28.580517 -8.864947 -5.050565 -2.168264 +test 28.46974 28.580517 28.580517 -8.864947 -5.050565 -2.168264 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.168264 1.367081 2.357533 8.728394 8.728394 11.352048 +test -2.168264 1.367081 2.357533 8.728394 8.728394 11.352048 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.742508 13.983261 14.317928 14.317928 16.628852 17.128371 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22.404944 22.405243 +test 20.610787 20.610787 21.194179 21.194179 22.404944 22.405243 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.942369 -7.00653 -7.006408 -2.946109 -2.946091 2.745122 +test 27.942369 -7.00653 -7.006408 -2.946109 -2.946091 2.745122 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.745219 8.574745 8.574812 11.517258 11.517366 13.790768 +test 2.745219 8.574745 8.574812 11.517258 11.517366 13.790768 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.791084 16.675737 16.676002 18.569021 18.569327 20.072852 +test 13.791084 16.675737 16.676002 18.569021 18.569327 20.072852 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.072932 23.026023 23.026395 24.134346 24.13443 25.681767 +test 20.072932 23.026023 23.026395 24.134346 24.13443 25.681767 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.918906 -6.918781 -3.373612 -3.373582 5.000592 5.000867 +test -6.918906 -6.918781 -3.373612 -3.373582 5.000592 5.000867 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.763345 5.763463 11.443818 11.443932 13.918395 13.918729 +test 5.763345 5.763463 11.443818 11.443932 13.918395 13.918729 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.53526 17.535361 19.439604 19.439616 20.087816 20.088496 +test 17.53526 17.535361 19.439604 19.439616 20.087816 20.088496 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.650412 21.650487 24.853368 24.853672 28.683922 -7.312543 +test 21.650412 21.650487 24.853368 24.853672 28.683922 -7.312543 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.546282 -3.703785 -2.618605 3.108134 4.995851 6.910529 +test -6.546282 -3.703785 -2.618605 3.108134 4.995851 6.910529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.217216 10.140516 11.251669 13.972236 15.206418 16.704406 +test 7.217216 10.140516 11.251669 13.972236 15.206418 16.704406 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.662719 18.477876 18.836392 20.353925 20.839332 21.471055 +test 17.662719 18.477876 18.836392 20.353925 20.839332 21.471055 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.68282 23.956094 25.137886 26.9082 -7.523078 -6.491855 +test 23.68282 23.956094 25.137886 26.9082 -7.523078 -6.491855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.818685 -1.989074 2.02787 4.878975 8.055645 8.807489 +test -3.818685 -1.989074 2.02787 4.878975 8.055645 8.807489 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.936087 9.6367 15.03754 16.533564 16.548053 16.59998 +test 8.936087 9.6367 15.03754 16.533564 16.548053 16.59998 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.895118 18.368744 21.107439 21.321414 22.557897 22.66369 +test 16.895118 18.368744 21.107439 21.321414 22.557897 22.66369 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.847878 24.522049 26.613321 -214.95623703 0.0 0.0 0.0 0.0 +test 23.847878 24.522049 26.613321 -214.95623703 -0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.95623703 0.0 1.0 2.0 -101.8765 Si +test 0.0 -0.0 -214.95623703 0.0 1.0 2.0 -101.8765 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE.param .param) 2> test.err.141216.inp=Si-PBE.param >&2 && mv $(basename Si-PBE.param .param).castep test.out.141216.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.89532 -6.895125 -3.352007 -3.351984 5.02852 +test 0.0 0.0 -6.89532 -6.895125 -3.352007 -3.351984 5.02852 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.028579 5.766505 5.766808 11.465544 11.465616 13.934073 +test 5.028579 5.766505 5.766808 11.465544 11.465616 13.934073 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.934236 17.561605 17.561683 19.467075 19.467311 20.10202 +test 13.934236 17.561605 17.561683 19.467075 19.467311 20.10202 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.102255 21.677333 21.677355 24.871677 24.871714 28.698705 +test 20.102255 21.677333 21.677355 24.871677 24.871714 28.698705 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.90236 -6.124534 -3.475881 -2.271478 4.096863 4.36368 +test -7.90236 -6.124534 -3.475881 -2.271478 4.096863 4.36368 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.916651 7.243239 8.363446 12.167247 12.778732 14.319302 +test 6.916651 7.243239 8.363446 12.167247 12.778732 14.319302 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.061373 17.879521 18.436949 19.336938 19.915318 21.852867 +test 17.061373 17.879521 18.436949 19.336938 19.915318 21.852867 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.572431 22.996354 24.242596 26.846592 26.92702 -8.661062 +test 22.572431 22.996354 24.242596 26.846592 26.92702 -8.661062 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.226411 -2.054186 -1.1804 3.444623 3.814966 5.196517 +test -6.226411 -2.054186 -1.1804 3.444623 3.814966 5.196517 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.66414 9.162825 11.019322 12.232361 12.879683 14.988107 +test 8.66414 9.162825 11.019322 12.232361 12.879683 14.988107 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.131903 20.118252 20.500715 22.20626 22.342348 22.66833 +test 15.131903 20.118252 20.500715 22.20626 22.342348 22.66833 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.962362 26.296863 26.325812 27.771349 -8.84862 -6.36453 +test 23.962362 26.296863 26.325812 27.771349 -8.84862 -6.36453 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.739359 -0.739359 2.499433 4.006422 4.006422 8.411059 +test -0.739359 -0.739359 2.499433 4.006422 4.006422 8.411059 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.945437 11.955645 11.955645 12.108386 12.108386 13.496423 +test 11.945437 11.955645 11.955645 12.108386 12.108386 13.496423 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.944056 20.955833 23.093807 23.093807 23.349245 23.349245 +test 20.944056 20.955833 23.093807 23.093807 23.349245 23.349245 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.200828 28.342215 28.342228 -9.496262 -5.32001 -0.622479 +test 27.200828 28.342215 28.342228 -9.496262 -5.32001 -0.622479 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.622479 2.672191 4.119003 4.119003 8.509849 9.603041 +test -0.622479 2.672191 4.119003 4.119003 8.509849 9.603041 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.603041 10.406854 14.412646 14.966141 14.966141 18.192499 +test 9.603041 10.406854 14.412646 14.966141 14.966141 18.192499 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.681442 19.681442 23.742121 25.459034 26.343457 26.343457 +test 19.681442 19.681442 23.742121 25.459034 26.343457 26.343457 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.024323 28.024323 -10.392121 -3.334064 -0.281341 -0.281341 +test 28.024323 28.024323 -10.392121 -3.334064 -0.281341 -0.281341 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.784741 4.10234 4.10234 7.52425 8.210534 8.210534 +test 2.784741 4.10234 4.10234 7.52425 8.210534 8.210534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.800696 12.580025 15.755809 15.755809 19.01849 19.01849 +test 9.800696 12.580025 15.755809 15.755809 19.01849 19.01849 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.136055 20.799778 26.63568 26.63568 27.532182 27.532182 +test 19.136055 20.799778 26.63568 26.63568 27.532182 27.532182 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.802245 -10.979621 -1.036362 0.207499 0.207499 3.182412 +test 29.802245 -10.979621 -1.036362 0.207499 0.207499 3.182412 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.540298 3.540298 5.422027 8.300401 8.300401 9.587838 +test 3.540298 3.540298 5.422027 8.300401 8.300401 9.587838 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.525888 13.32811 13.32811 17.424665 22.573276 22.573276 +test 11.525888 13.32811 13.32811 17.424665 22.573276 22.573276 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.661686 26.339913 26.339913 27.159376 27.159376 28.813853 +test 22.661686 26.339913 26.339913 27.159376 27.159376 28.813853 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.091355 0.522577 0.522577 0.522577 3.10704 3.10704 +test -11.091355 0.522577 0.522577 0.522577 3.10704 3.10704 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.10704 4.215684 8.837769 8.837769 8.994642 12.097839 +test 3.10704 4.215684 8.837769 8.837769 8.994642 12.097839 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.097839 12.097839 16.151883 25.687378 25.687378 25.687378 +test 12.097839 12.097839 16.151883 25.687378 25.687378 25.687378 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.155041 26.155041 26.155041 27.024918 27.024918 -10.940983 +test 26.155041 26.155041 26.155041 27.024918 27.024918 -10.940983 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.744265 -0.317774 -0.317774 2.631195 4.266404 4.266404 +test -0.744265 -0.317774 -0.317774 2.631195 4.266404 4.266404 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.139557 7.504768 9.147882 9.850296 12.56468 12.56468 +test 5.139557 7.504768 9.147882 9.850296 12.56468 12.56468 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.143909 18.048815 21.898384 21.898384 23.716959 23.830534 +test 13.143909 18.048815 21.898384 21.898384 23.716959 23.830534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.617597 27.871443 27.871443 28.643951 -10.159358 -2.854009 +test 25.617597 27.871443 27.871443 28.643951 -10.159358 -2.854009 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.417881 -1.417881 1.824787 3.947698 6.359814 6.359814 +test -1.417881 -1.417881 1.824787 3.947698 6.359814 6.359814 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.840133 10.081617 12.048488 14.011622 14.011622 14.811279 +test 8.840133 10.081617 12.048488 14.011622 14.011622 14.811279 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.366579 18.366579 19.936461 21.363279 22.247493 26.786641 +test 18.366579 18.366579 19.936461 21.363279 22.247493 26.786641 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.491609 28.603513 28.603513 -8.841996 -5.024935 -2.14407 +test 28.491609 28.603513 28.603513 -8.841996 -5.024935 -2.14407 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.14407 1.381349 2.371854 8.741048 8.741048 11.371145 +test -2.14407 1.381349 2.371854 8.741048 8.741048 11.371145 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.749462 14.016821 14.3432 14.3432 16.636068 17.158635 +test 11.749462 14.016821 14.3432 14.3432 16.636068 17.158635 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.52299 17.52299 20.069368 24.844704 25.293882 25.293882 +test 17.52299 17.52299 20.069368 24.844704 25.293882 25.293882 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.522176 26.698393 -7.094609 -7.094432 -2.393813 -2.393813 +test 25.522176 26.698393 -7.094609 -7.094432 -2.393813 -2.393813 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.520417 1.520575 10.520865 10.520865 12.47358 12.47358 +test 1.520417 1.520575 10.520865 10.520865 12.47358 12.47358 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.497805 13.498121 13.892502 13.892544 20.317806 20.317856 +test 13.497805 13.498121 13.892502 13.892544 20.317806 20.317856 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.629092 20.629092 21.209515 21.209515 22.432278 22.432755 +test 20.629092 20.629092 21.209515 21.209515 22.432278 22.432755 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.970771 -6.983033 -6.98284 -2.923775 -2.923758 2.761857 +test 27.970771 -6.983033 -6.98284 -2.923775 -2.923758 2.761857 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.761982 8.584321 8.584436 11.542786 11.542834 13.807135 +test 2.761982 8.584321 8.584436 11.542786 11.542834 13.807135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.807299 16.700278 16.700436 18.593851 18.593867 20.091864 +test 13.807299 16.700278 16.700436 18.593851 18.593867 20.091864 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.092094 23.0493 23.049328 24.151731 24.151949 25.710714 +test 20.092094 23.0493 23.049328 24.151731 24.151949 25.710714 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.89532 -6.895125 -3.352007 -3.351984 5.02852 5.028579 +test -6.89532 -6.895125 -3.352007 -3.351984 5.02852 5.028579 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.766505 5.766808 11.465544 11.465616 13.934073 13.934236 +test 5.766505 5.766808 11.465544 11.465616 13.934073 13.934236 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.561605 17.561683 19.467075 19.467311 20.10202 20.102255 +test 17.561605 17.561683 19.467075 19.467311 20.10202 20.102255 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.677333 21.677355 24.871677 24.871714 28.698694 -7.289143 +test 21.677333 21.677355 24.871677 24.871714 28.698694 -7.289143 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.522617 -3.682629 -2.595666 3.124799 5.017007 6.919449 +test -6.522617 -3.682629 -2.595666 3.124799 5.017007 6.919449 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.229417 10.163168 11.271264 13.990359 15.223975 16.729213 +test 7.229417 10.163168 11.271264 13.990359 15.223975 16.729213 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.686929 18.494009 18.865333 20.370891 20.874691 21.486928 +test 17.686929 18.494009 18.865333 20.370891 20.874691 21.486928 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.705041 23.972832 25.155001 26.934186 -7.499217 -6.468393 +test 23.705041 23.972832 25.155001 26.934186 -7.499217 -6.468393 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.797651 -1.964244 2.041853 4.898703 8.054811 8.810322 +test -3.797651 -1.964244 2.041853 4.898703 8.054811 8.810322 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.969585 9.666292 15.058291 16.540432 16.582881 16.620041 +test 8.969585 9.666292 15.058291 16.540432 16.582881 16.620041 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.914221 18.395218 21.137729 21.347754 22.579567 22.677792 +test 16.914221 18.395218 21.137729 21.347754 22.579567 22.677792 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.866558 24.536817 26.637463 -214.70743331 0.0 0.0 0.0 0.0 +test 23.866558 24.536817 26.637463 -214.70743331 -0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.70743331 0.0 1.0 2.0 -101.8765 Si +test 0.0 -0.0 -214.70743331 0.0 1.0 2.0 -101.8765 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBESOL.param .param) 2> test.err.141216.inp=Si-PBESOL.param >&2 && mv $(basename Si-PBESOL.param .param).castep test.out.141216.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.888296 -6.888213 -3.40015 -3.400142 4.932209 +test 0.0 0.0 -6.888296 -6.888213 -3.40015 -3.400142 4.932209 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.932223 5.727734 5.727849 11.450656 11.450709 13.887891 +test 4.932223 5.727734 5.727849 11.450656 11.450709 13.887891 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.887929 17.400634 17.400672 19.267717 19.267809 20.100187 +test 13.887929 17.400634 17.400672 19.267717 19.267809 20.100187 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.100295 21.690541 21.690575 24.734307 24.734325 28.545299 +test 20.100295 21.690541 21.690575 24.734307 24.734325 28.545299 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.899529 -6.132327 -3.517873 -2.294999 4.001829 4.306844 +test -7.899529 -6.132327 -3.517873 -2.294999 4.001829 4.306844 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.847269 7.200524 8.330985 12.141877 12.717786 14.126068 +test 6.847269 7.200524 8.330985 12.141877 12.717786 14.126068 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.039684 17.792342 18.362025 19.257758 19.805357 21.787074 +test 17.039684 17.792342 18.362025 19.257758 19.805357 21.787074 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.533189 22.891749 24.116915 26.704143 26.762995 -8.65949 +test 22.533189 22.891749 24.116915 26.704143 26.762995 -8.65949 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.261403 -2.063048 -1.173551 3.390158 3.73125 5.159067 +test -6.261403 -2.063048 -1.173551 3.390158 3.73125 5.159067 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.56427 9.086324 10.901084 12.158216 12.798442 14.953101 +test 8.56427 9.086324 10.901084 12.158216 12.798442 14.953101 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.077099 19.958899 20.408168 22.104691 22.245835 22.64744 +test 15.077099 19.958899 20.408168 22.104691 22.245835 22.64744 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.924384 26.170732 26.206104 27.617294 -8.848695 -6.406704 +test 23.924384 26.170732 26.206104 27.617294 -8.848695 -6.406704 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.719903 -0.719903 2.436779 3.952457 3.952457 8.180471 +test -0.719903 -0.719903 2.436779 3.952457 3.952457 8.180471 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.808041 11.933835 11.933835 12.055023 12.055023 13.424337 +test 11.808041 11.933835 11.933835 12.055023 12.055023 13.424337 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.786571 20.867708 22.96398 22.96398 23.30465 23.30465 +test 20.786571 20.867708 22.96398 22.96398 23.30465 23.30465 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.966242 28.300218 28.300231 -9.508494 -5.347954 -0.603234 +test 26.966242 28.300218 28.300231 -9.508494 -5.347954 -0.603234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.603234 2.610133 4.072887 4.072887 8.312538 9.551998 +test -0.603234 2.610133 4.072887 4.072887 8.312538 9.551998 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.551998 10.270367 14.285023 14.942625 14.942625 18.090235 +test 9.551998 10.270367 14.285023 14.942625 14.942625 18.090235 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.560659 19.560659 23.445043 25.356951 26.32859 26.32859 +test 19.560659 19.560659 23.445043 25.356951 26.32859 26.32859 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.976021 27.976021 -10.412817 -3.345313 -0.261703 -0.261703 +test 27.976021 27.976021 -10.412817 -3.345313 -0.261703 -0.261703 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.730011 4.077305 4.077305 7.47137 8.143466 8.143466 +test 2.730011 4.077305 4.077305 7.47137 8.143466 8.143466 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.557489 12.385766 15.67386 15.67386 18.9416 18.9416 +test 9.557489 12.385766 15.67386 15.67386 18.9416 18.9416 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.014496 20.529248 26.626767 26.626767 27.47316 27.47316 +test 19.014496 20.529248 26.626767 26.626767 27.47316 27.47316 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.711796 -11.004317 -1.029446 0.230745 0.230745 3.144734 +test 29.711796 -11.004317 -1.029446 0.230745 0.230745 3.144734 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.522126 3.522126 5.399068 8.244083 8.244083 9.320119 +test 3.522126 3.522126 5.399068 8.244083 8.244083 9.320119 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.319071 13.194021 13.194021 17.095286 22.519128 22.519128 +test 11.319071 13.194021 13.194021 17.095286 22.519128 22.519128 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.575025 26.316173 26.316173 27.104401 27.104401 28.738929 +test 22.575025 26.316173 26.316173 27.104401 27.104401 28.738929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.11931 0.551066 0.551066 0.551066 3.083586 3.083586 +test -11.11931 0.551066 0.551066 0.551066 3.083586 3.083586 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.083586 4.187055 8.697758 8.814731 8.814731 11.924746 +test 3.083586 4.187055 8.697758 8.814731 8.814731 11.924746 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.924746 11.924746 15.778279 25.635178 25.635178 25.635178 +test 11.924746 11.924746 15.778279 25.635178 25.635178 25.635178 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.060955 26.060955 26.060955 27.041925 27.041925 -10.964678 +test 26.060955 26.060955 26.060955 27.041925 27.041925 -10.964678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.722809 -0.305986 -0.305986 2.577088 4.258354 4.258354 +test -0.722809 -0.305986 -0.305986 2.577088 4.258354 4.258354 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.106404 7.424971 9.125146 9.586379 12.399655 12.399655 +test 5.106404 7.424971 9.125146 9.586379 12.399655 12.399655 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.970482 17.754167 21.825347 21.825347 23.717942 23.767306 +test 12.970482 17.754167 21.825347 21.825347 23.717942 23.767306 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.555911 27.806077 27.806077 28.627114 -10.178235 -2.835377 +test 25.555911 27.806077 27.806077 28.627114 -10.178235 -2.835377 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.417294 -1.417294 1.733979 3.833177 6.35817 6.35817 +test -1.417294 -1.417294 1.733979 3.833177 6.35817 6.35817 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.800198 10.059906 11.827468 13.880804 13.880804 14.606906 +test 8.800198 10.059906 11.827468 13.880804 13.880804 14.606906 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.272642 18.272642 19.928551 21.288107 22.074777 26.680265 +test 18.272642 18.272642 19.928551 21.288107 22.074777 26.680265 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.416925 28.561817 28.561818 -8.853922 -5.013926 -2.148663 +test 28.416925 28.561817 28.561818 -8.853922 -5.013926 -2.148663 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.148663 1.268141 2.239601 8.739662 8.739662 11.321055 +test -2.148663 1.268141 2.239601 8.739662 8.739662 11.321055 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.72916 13.85522 14.332608 14.332608 16.622506 16.959045 +test 11.72916 13.85522 14.332608 14.332608 16.622506 16.959045 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.327908 17.327908 19.964666 24.680396 25.176977 25.176978 +test 17.327908 17.327908 19.964666 24.680396 25.176977 25.176978 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.447594 26.568965 -7.095736 -7.095661 -2.399966 -2.399966 +test 25.447594 26.568965 -7.095736 -7.095661 -2.399966 -2.399966 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.393152 1.393215 10.524136 10.524136 12.444906 12.444906 +test 1.393152 1.393215 10.524136 10.524136 12.444906 12.444906 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.412131 13.412216 13.875034 13.875045 20.164133 20.164145 +test 13.412131 13.412216 13.875034 13.875045 20.164133 20.164145 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.43476 20.43476 21.101078 21.101078 22.239043 22.239232 +test 20.43476 20.43476 21.101078 21.101078 22.239043 22.239232 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.980771 -6.981137 -6.981056 -2.955781 -2.955775 2.660666 +test 27.980771 -6.981137 -6.981056 -2.955781 -2.955775 2.660666 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.660717 8.550543 8.550593 11.52045 11.520493 13.75772 +test 2.660717 8.550543 8.550593 11.52045 11.520493 13.75772 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.757761 16.664636 16.6647 18.440668 18.440668 19.921042 +test 13.757761 16.664636 16.6647 18.440668 18.440668 19.921042 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.921133 22.961801 22.96181 23.981592 23.98167 25.656105 +test 19.921133 22.961801 22.96181 23.981592 23.98167 25.656105 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.888296 -6.888213 -3.40015 -3.400142 4.932209 4.932223 +test -6.888296 -6.888213 -3.40015 -3.400142 4.932209 4.932223 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.727734 5.727849 11.450656 11.450709 13.887891 13.887929 +test 5.727734 5.727849 11.450656 11.450709 13.887891 13.887929 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.400634 17.400672 19.267717 19.267809 20.100187 20.100295 +test 17.400634 17.400672 19.267717 19.267809 20.100187 20.100295 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.690541 21.690575 24.734307 24.734325 28.545291 -7.283378 +test 21.690541 21.690575 24.734307 24.734325 28.545291 -7.283378 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.520686 -3.736949 -2.622536 3.028538 4.93279 6.881919 +test -6.520686 -3.736949 -2.622536 3.028538 4.93279 6.881919 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.176597 10.138114 11.241465 13.940457 15.168668 16.588017 +test 7.176597 10.138114 11.241465 13.940457 15.168668 16.588017 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.51973 18.488855 18.793757 20.260326 20.722213 21.442318 +test 17.51973 18.488855 18.793757 20.260326 20.722213 21.442318 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.610751 23.923742 24.996052 26.789819 -7.492527 -6.470089 +test 23.610751 23.923742 24.996052 26.789819 -7.492527 -6.470089 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.853944 -1.965503 1.923437 4.816605 8.042716 8.777215 +test -3.853944 -1.965503 1.923437 4.816605 8.042716 8.777215 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.917247 9.606827 14.961784 16.40002 16.532342 16.632772 +test 8.917247 9.606827 14.961784 16.40002 16.532342 16.632772 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.810904 18.332981 21.124589 21.180635 22.384106 22.578572 +test 16.810904 18.332981 21.124589 21.180635 22.384106 22.578572 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.69572 24.446408 26.510351 -214.29031076 0.0 0.0 0.0 0.0 +test 23.69572 24.446408 26.510351 -214.29031076 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.29031076 0.0 1.0 2.0 -101.3929 Si +test 0.0 0.0 -214.29031076 0.0 1.0 2.0 -101.3929 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-RPBE.param .param) 2> test.err.141216.inp=Si-RPBE.param >&2 && mv $(basename Si-RPBE.param .param).castep test.out.141216.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.883142 -6.882836 -3.306946 -3.306912 5.115792 +test 0.0 0.0 -6.883142 -6.882836 -3.306946 -3.306912 5.115792 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.11588 5.795809 5.796284 11.492538 11.492664 13.974883 +test 5.11588 5.795809 5.796284 11.492538 11.492664 13.974883 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.975123 17.708818 17.708947 19.619054 19.619424 20.114323 +test 13.975123 17.708818 17.708947 19.619054 19.619424 20.114323 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.114697 21.685084 21.685094 24.986839 24.986901 28.813462 +test 20.114697 21.685084 21.685094 24.986839 24.986901 28.813462 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.887847 -6.103312 -3.433658 -2.241909 4.177291 4.41108 +test -7.887847 -6.103312 -3.433658 -2.241909 4.177291 4.41108 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.977706 7.278739 8.403903 12.196217 12.833432 14.483417 +test 6.977706 7.278739 8.403903 12.196217 12.833432 14.483417 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.082702 17.952103 18.510923 19.418349 20.014313 21.906231 +test 17.082702 17.952103 18.510923 19.418349 20.014313 21.906231 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.614359 23.101691 24.336779 26.950083 27.056273 -8.645596 +test 22.614359 23.101691 24.336779 26.950083 27.056273 -8.645596 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.188158 -2.031662 -1.168204 3.492984 3.879048 5.227902 +test -6.188158 -2.031662 -1.168204 3.492984 3.879048 5.227902 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.744439 9.236894 11.115989 12.298755 12.956397 15.021846 +test 8.744439 9.236894 11.115989 12.298755 12.956397 15.021846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.192935 20.248344 20.595428 22.288395 22.423375 22.696861 +test 15.192935 20.248344 20.595428 22.288395 22.423375 22.696861 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.005344 26.395886 26.414254 27.899881 -8.832488 -6.321695 +test 24.005344 26.395886 26.414254 27.899881 -8.832488 -6.321695 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.733359 -0.733359 2.556661 4.043834 4.043834 8.59732 +test -0.733359 -0.733359 2.556661 4.043834 4.043834 8.59732 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.982112 11.982112 12.084133 12.149403 12.149403 13.562207 +test 11.982112 11.982112 12.084133 12.149403 12.149403 13.562207 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.032833 21.096155 23.204376 23.204376 23.376233 23.376234 +test 21.032833 21.096155 23.204376 23.204376 23.376233 23.376234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.41419 28.386479 28.386479 -9.472528 -5.28595 -0.616116 +test 27.41419 28.386479 28.386479 -9.472528 -5.28595 -0.616116 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.616116 2.727914 4.151355 4.151355 8.666887 9.64531 +test -0.616116 2.727914 4.151355 4.151355 8.666887 9.64531 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.64531 10.538267 14.53443 14.99014 14.99014 18.285846 +test 9.64531 10.538267 14.53443 14.99014 14.99014 18.285846 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.772867 19.772867 23.994617 25.561465 26.370387 26.370387 +test 19.772867 19.772867 23.994617 25.561465 26.370387 26.370387 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.069282 28.069282 -10.362988 -3.310444 -0.274336 -0.274336 +test 28.069282 28.069282 -10.362988 -3.310444 -0.274336 -0.274336 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.83387 4.121705 4.121705 7.579088 8.260994 8.260994 +test 2.83387 4.121705 4.121705 7.579088 8.260994 8.260994 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.003261 12.752045 15.814182 15.814182 19.088075 19.088075 +test 10.003261 12.752045 15.814182 15.814182 19.088075 19.088075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.243414 21.037926 26.659903 26.659904 27.586061 27.586061 +test 19.243414 21.037926 26.659903 26.659904 27.586061 27.586061 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.892543 -10.948 -1.022213 0.214427 0.214427 3.214914 +test 29.892543 -10.948 -1.022213 0.214427 0.214427 3.214914 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.554523 3.554523 5.453039 8.34115 8.34115 9.823669 +test 3.554523 3.554523 5.453039 8.34115 8.34115 9.823669 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.684173 13.42475 13.42475 17.714595 22.628114 22.628114 +test 11.684173 13.42475 13.42475 17.714595 22.628114 22.628114 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.745467 26.372297 26.372297 27.212152 27.212152 28.887248 +test 22.745467 26.372297 26.372297 27.212152 27.212152 28.887248 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.058167 0.528642 0.528642 0.528642 3.12253 3.12253 +test -11.058167 0.528642 0.528642 0.528642 3.12253 3.12253 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.12253 4.248049 8.855851 8.855851 9.255824 12.220677 +test 3.12253 4.248049 8.855851 8.855851 9.255824 12.220677 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.220677 12.220677 16.483894 25.751252 25.751252 25.751252 +test 12.220677 12.220677 16.483894 25.751252 25.751252 25.751252 + Eigenvalue Eigenvalue Eigenvalue 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20.470809 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.776467 20.776467 21.285327 21.285327 22.57734 22.578089 +test 20.776467 20.776467 21.285327 21.285327 22.57734 22.578089 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.991754 -6.967657 -6.967356 -2.889259 -2.889233 2.844343 +test 27.991754 -6.967657 -6.967356 -2.889259 -2.889233 2.844343 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.844544 8.615811 8.615989 11.576496 11.576584 13.85271 +test 2.844544 8.615811 8.615989 11.576496 11.576584 13.85271 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.852951 16.742905 16.743155 18.729266 18.72929 20.221668 +test 13.852951 16.742905 16.743155 18.729266 18.72929 20.221668 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.222026 23.125979 23.126017 24.278701 24.279062 25.775494 +test 20.222026 23.125979 23.126017 24.278701 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3.203409 5.09051 6.95281 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.275521 10.198581 11.303622 14.039982 15.270581 16.858325 +test 7.275521 10.198581 11.303622 14.039982 15.270581 16.858325 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.823883 18.509302 18.934853 20.470952 20.984793 21.542916 +test 17.823883 18.509302 18.934853 20.470952 20.984793 21.542916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.774939 24.034429 25.276873 27.059116 -7.486698 -6.450759 +test 23.774939 24.034429 25.276873 27.059116 -7.486698 -6.450759 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.747273 -1.948803 2.133738 4.969919 8.064024 8.840245 +test -3.747273 -1.948803 2.133738 4.969919 8.064024 8.840245 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.031263 9.721805 15.148805 16.551092 16.623603 16.728471 +test 9.031263 9.721805 15.148805 16.551092 16.623603 16.728471 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.008646 18.461253 21.163652 21.507528 22.728827 22.747378 +test 17.008646 18.461253 21.163652 21.507528 22.728827 22.747378 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.994058 24.611135 26.751871 -214.82778524 0.0 0.0 0.0 0.0 +test 23.994058 24.611135 26.751871 -214.82778524 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.82778524 0.0 1.0 2.0 -102.2146 Si +test 0.0 0.0 -214.82778524 0.0 1.0 2.0 -102.2146 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.69 + p s s +benchmark 2.69 1.31 1.31 +test 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBESOL-spin.param .param) 2> test.err.141216.inp=Si-PBESOL-spin.param >&2 && mv $(basename Si-PBESOL-spin.param .param).castep test.out.141216.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1e-05 0.0 0.0 -6.888306 -6.888222 -3.400155 -3.400147 +test 1e-05 0.0 0.0 -6.888306 -6.888222 -3.400155 -3.400147 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.932206 4.93222 5.72773 5.727844 11.450649 11.450702 +test 4.932206 4.93222 5.72773 5.727844 11.450649 11.450702 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.887884 13.887923 17.400632 17.40067 19.267719 19.267811 +test 13.887884 13.887923 17.400632 17.40067 19.267719 19.267811 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.100178 20.100287 21.690535 21.690568 24.734305 24.734324 +test 20.100178 20.100287 21.690535 21.690568 24.734305 24.734324 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.545285 -7.899538 -6.132335 -3.517879 -2.295005 4.001827 +test 28.545285 -7.899538 -6.132335 -3.517879 -2.295005 4.001827 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.30684 6.847265 7.20052 8.330979 12.141872 12.71778 +test 4.30684 6.847265 7.20052 8.330979 12.141872 12.71778 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.126066 17.039676 17.792339 18.362019 19.257754 19.805354 +test 14.126066 17.039676 17.792339 18.362019 19.257754 19.805354 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.787069 22.533186 22.891745 24.116915 26.704142 26.762997 +test 21.787069 22.533186 22.891745 24.116915 26.704142 26.762997 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.659499 -6.261409 -2.063056 -1.17356 3.390153 3.731248 +test -8.659499 -6.261409 -2.063056 -1.17356 3.390153 3.731248 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.159063 8.564269 9.086319 10.901083 12.158211 12.798437 +test 5.159063 8.564269 9.086319 10.901083 12.158211 12.798437 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.953093 15.077094 19.9589 20.408163 22.104689 22.245834 +test 14.953093 15.077094 19.9589 20.408163 22.104689 22.245834 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.647434 23.92438 26.17073 26.206101 27.61729 -8.848704 +test 22.647434 23.92438 26.17073 26.206101 27.61729 -8.848704 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.40671 -0.719913 -0.719913 2.436774 3.952454 3.952454 +test -6.40671 -0.719913 -0.719913 2.436774 3.952454 3.952454 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.180476 11.808036 11.933831 11.933831 12.055018 12.055018 +test 8.180476 11.808036 11.933831 11.933831 12.055018 12.055018 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.424329 20.786572 20.867701 22.963981 22.963981 23.304647 +test 13.424329 20.786572 20.867701 22.963981 22.963981 23.304647 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.304647 26.96624 28.300209 28.300233 -9.508502 -5.347961 +test 23.304647 26.96624 28.300209 28.300233 -9.508502 -5.347961 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.603244 -0.603244 2.610127 4.072883 4.072883 8.312542 +test -0.603244 -0.603244 2.610127 4.072883 4.072883 8.312542 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.551993 9.551993 10.270362 14.285017 14.94262 14.94262 +test 9.551993 9.551993 10.270362 14.285017 14.94262 14.94262 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.090233 19.560659 19.560659 23.445046 25.356948 26.328584 +test 18.090233 19.560659 19.560659 23.445046 25.356948 26.328584 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.328584 27.976015 27.976015 -10.412825 -3.345321 -0.261713 +test 26.328584 27.976015 27.976015 -10.412825 -3.345321 -0.261713 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.261713 2.730006 4.0773 4.0773 7.471364 8.143462 +test -0.261713 2.730006 4.0773 4.0773 7.471364 8.143462 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.143462 9.557492 12.385765 15.67386 15.67386 18.941595 +test 8.143462 9.557492 12.385765 15.67386 15.67386 18.941595 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.941595 19.014494 20.52925 26.626759 26.626759 27.473155 +test 18.941595 19.014494 20.52925 26.626759 26.626759 27.473155 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.473155 29.711791 -11.004324 -1.029456 0.230734 0.230734 +test 27.473155 29.711791 -11.004324 -1.029456 0.230734 0.230734 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.144729 3.522122 3.522122 5.399059 8.244079 8.244079 +test 3.144729 3.522122 3.522122 5.399059 8.244079 8.244079 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.32012 11.319075 13.194024 13.194024 17.095291 22.519122 +test 9.32012 11.319075 13.194024 13.194024 17.095291 22.519122 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.519122 22.57502 26.316166 26.316166 27.104396 27.104396 +test 22.519122 22.57502 26.316166 26.316166 27.104396 27.104396 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.738924 -11.119318 0.551054 0.551054 0.551054 3.083582 +test 28.738924 -11.119318 0.551054 0.551054 0.551054 3.083582 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.083582 3.083582 4.187047 8.69776 8.814724 8.814724 +test 3.083582 3.083582 4.187047 8.69776 8.814724 8.814724 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.924752 11.924752 11.924752 15.778284 25.635173 25.635173 +test 11.924752 11.924752 11.924752 15.778284 25.635173 25.635173 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.635173 26.060951 26.060951 26.060951 27.041915 27.041915 +test 25.635173 26.060951 26.060951 26.060951 27.041915 27.041915 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -10.964685 -0.722821 -0.305996 -0.305996 2.577084 4.258348 +test -10.964685 -0.722821 -0.305996 -0.305996 2.577084 4.258348 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.258348 5.106397 7.424968 9.12514 9.58638 12.39966 +test 4.258348 5.106397 7.424968 9.12514 9.58638 12.39966 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.39966 12.970483 17.754171 21.825342 21.825342 23.717934 +test 12.39966 12.970483 17.754171 21.825342 21.825342 23.717934 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.767299 25.555907 27.806072 27.806072 28.627106 -10.178242 +test 23.767299 25.555907 27.806072 27.806072 28.627106 -10.178242 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.835387 -1.417302 -1.417302 1.733978 3.833177 6.358163 +test -2.835387 -1.417302 -1.417302 1.733978 3.833177 6.358163 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.358163 8.800189 10.0599 11.827467 13.880808 13.880808 +test 6.358163 8.800189 10.0599 11.827467 13.880808 13.880808 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.606905 18.272638 18.272638 19.928544 21.2881 22.074778 +test 14.606905 18.272638 18.272638 19.928544 21.2881 22.074778 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.680261 28.41692 28.561812 28.561812 -8.85393 -5.013936 +test 26.680261 28.41692 28.561812 28.561812 -8.85393 -5.013936 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.148671 -2.148671 1.26814 2.239601 8.739656 8.739656 +test -2.148671 -2.148671 1.26814 2.239601 8.739656 8.739656 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.321046 11.729153 13.855216 14.332603 14.332603 16.622498 +test 11.321046 11.729153 13.855216 14.332603 14.332603 16.622498 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.959044 17.327911 17.327911 19.964661 24.680396 25.176977 +test 16.959044 17.327911 17.327911 19.964661 24.680396 25.176977 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.176977 25.447588 26.568966 -7.095745 -7.09567 -2.399974 +test 25.176977 25.447588 26.568966 -7.095745 -7.09567 -2.399974 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.399974 1.393151 1.393214 10.52413 10.52413 12.444901 +test -2.399974 1.393151 1.393214 10.52413 10.52413 12.444901 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.444901 13.412123 13.412208 13.875027 13.875038 20.164129 +test 12.444901 13.412123 13.412208 13.875027 13.875038 20.164129 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.164141 20.434762 20.434762 21.101079 21.101079 22.239044 +test 20.164141 20.434762 20.434762 21.101079 21.101079 22.239044 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.239234 27.980753 -6.981146 -6.981065 -2.955788 -2.955781 +test 22.239234 27.980753 -6.981146 -6.981065 -2.955788 -2.955781 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.660664 2.660714 8.550537 8.550588 11.520444 11.520486 +test 2.660664 2.660714 8.550537 8.550588 11.520444 11.520486 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.757713 13.757754 16.664629 16.664692 18.440666 18.440666 +test 13.757713 13.757754 16.664629 16.664692 18.440666 18.440666 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.921043 19.921134 22.961798 22.961807 23.981594 23.981672 +test 19.921043 19.921134 22.961798 22.961807 23.981594 23.981672 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.656102 -6.888306 -6.888222 -3.400155 -3.400147 4.932206 +test 25.656102 -6.888306 -6.888222 -3.400155 -3.400147 4.932206 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.93222 5.72773 5.727844 11.450649 11.450702 13.887884 +test 4.93222 5.72773 5.727844 11.450649 11.450702 13.887884 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.887922 17.400632 17.40067 19.267719 19.267811 20.100178 +test 13.887922 17.400632 17.40067 19.267719 19.267811 20.100178 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.100287 21.690535 21.690568 24.734305 24.734324 28.54529 +test 20.100287 21.690535 21.690568 24.734305 24.734324 28.54529 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.283387 -6.520695 -3.736953 -2.622543 3.028536 4.932786 +test -7.283387 -6.520695 -3.736953 -2.622543 3.028536 4.932786 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.881914 7.176592 10.138108 11.241459 13.94045 15.168662 +test 6.881914 7.176592 10.138108 11.241459 13.94045 15.168662 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.588014 17.51973 18.488848 18.793751 20.260322 20.722214 +test 16.588014 17.51973 18.488848 18.793751 20.260322 20.722214 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.442313 23.610749 23.923738 24.996052 26.789834 -7.492537 +test 21.442313 23.610749 23.923738 24.996052 26.789834 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7.471363 8.143464 8.143464 9.557495 12.38577 15.673855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.673855 18.941597 18.941597 19.014493 20.529256 26.626762 +test 15.673855 18.941597 18.941597 19.014493 20.529256 26.626762 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.626762 27.473152 27.473152 29.711792 -11.004324 -1.029455 +test 26.626762 27.473152 27.473152 29.711792 -11.004324 -1.029455 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.230735 0.230735 3.144726 3.522118 3.522118 5.399058 +test 0.230735 0.230735 3.144726 3.522118 3.522118 5.399058 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.244082 8.244082 9.320127 11.319074 13.194019 13.194019 +test 8.244082 8.244082 9.320127 11.319074 13.194019 13.194019 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.095301 22.519122 22.519122 22.575018 26.316168 26.316168 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-0.305995 +test 27.041924 27.041924 -10.964685 -0.722819 -0.305995 -0.305995 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.577082 4.258345 4.258345 5.106395 7.42497 9.125144 +test 2.577082 4.258345 4.258345 5.106395 7.42497 9.125144 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.586387 12.399654 12.399654 12.970485 17.754179 21.82534 +test 9.586387 12.399654 12.399654 12.970485 17.754179 21.82534 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.82534 23.717939 23.767301 25.555905 27.806069 27.806069 +test 21.82534 23.717939 23.767301 25.555905 27.806069 27.806069 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.627109 -10.178242 -2.835387 -1.417302 -1.417302 1.733976 +test 28.627109 -10.178242 -2.835387 -1.417302 -1.417302 1.733976 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.833176 6.35816 6.35816 8.80019 10.059904 11.827474 +test 3.833176 6.35816 6.35816 8.80019 10.059904 11.827474 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.880801 13.880801 14.606914 18.272638 18.272638 19.928548 +test 13.880801 13.880801 14.606914 18.272638 18.272638 19.928548 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.288102 22.074779 26.680261 28.416923 28.56181 28.56181 +test 21.288102 22.074779 26.680261 28.416923 28.56181 28.56181 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.85393 -5.013936 -2.148671 -2.148671 1.268139 2.239601 +test -8.85393 -5.013936 -2.148671 -2.148671 1.268139 2.239601 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.739651 8.739651 11.321049 11.729158 13.855222 14.332596 +test 8.739651 8.739651 11.321049 11.729158 13.855222 14.332596 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.332596 16.622503 16.959053 17.327912 17.327912 19.964663 +test 14.332596 16.622503 16.959053 17.327912 17.327912 19.964663 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.680399 25.176975 25.176975 25.447591 26.56896 -7.095745 +test 24.680399 25.176975 25.176975 25.447591 26.56896 -7.095745 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.09567 -2.399974 -2.399974 1.393151 1.393214 10.524124 +test -7.09567 -2.399974 -2.399974 1.393151 1.393214 10.524124 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.524124 12.444898 12.444898 13.412127 13.412213 13.875031 +test 10.524124 12.444898 12.444898 13.412127 13.412213 13.875031 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.875043 20.16414 20.164152 20.434762 20.434762 21.101075 +test 13.875043 20.16414 20.164152 20.434762 20.434762 21.101075 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.101075 22.239042 22.239231 27.980719 -6.981146 -6.981065 +test 21.101075 22.239042 22.239231 27.980719 -6.981146 -6.981065 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.955787 -2.955781 2.660664 2.660714 8.550535 8.550585 +test -2.955787 -2.955781 2.660664 2.660714 8.550535 8.550585 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.520441 11.520483 13.757716 13.757757 16.664631 16.664694 +test 11.520441 11.520483 13.757716 13.757757 16.664631 16.664694 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.440672 18.440672 19.921042 19.921134 22.961798 22.961808 +test 18.440672 18.440672 19.921042 19.921134 22.961798 22.961808 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.981592 23.98167 25.656099 -6.888305 -6.888222 -3.400155 +test 23.981592 23.98167 25.656099 -6.888305 -6.888222 -3.400155 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.400147 4.932206 4.93222 5.727727 5.727841 11.450646 +test -3.400147 4.932206 4.93222 5.727727 5.727841 11.450646 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.450699 13.887887 13.887925 17.400639 17.400677 19.267719 +test 11.450699 13.887887 13.887925 17.400639 17.400677 19.267719 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.267811 20.10018 20.100288 21.69053 21.690563 24.734306 +test 19.267811 20.10018 20.100288 21.69053 21.690563 24.734306 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.734324 28.545296 -7.283387 -6.520695 -3.736953 -2.622542 +test 24.734324 28.545296 -7.283387 -6.520695 -3.736953 -2.622542 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.028536 4.932786 6.881912 7.176591 10.138106 11.241457 +test 3.028536 4.932786 6.881912 7.176591 10.138106 11.241457 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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Eigenvalue +benchmark 21.180642 22.38411 22.578568 23.695718 24.446403 26.510358 +test 21.180642 22.38411 22.578568 23.695718 24.446403 26.510358 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.29031077 0.0 0.0 0.0 0.0 0.0 0.0 -214.29031077 +test -214.29031077 0.0 0.0 0.0 0.0 0.0 0.0 -214.29031077 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.3929 Si Si Si -0.0 0.0 0.0 +test 0.0 1.0 2.0 -101.3929 Si Si Si -0.0 0.0 0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k 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/usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-RPBE-spin.param .param) 2> test.err.141216.inp=Si-RPBE-spin.param >&2 && mv $(basename Si-RPBE-spin.param .param).castep test.out.141216.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3e-06 0.0 0.0 -6.883151 -6.882846 -3.306954 -3.306919 +test 3e-06 0.0 0.0 -6.883151 -6.882846 -3.306954 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12.196209 12.833423 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.483407 17.082694 17.952093 18.510915 19.418342 20.014306 +test 14.483407 17.082694 17.952093 18.510915 19.418342 20.014306 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.906219 22.614353 23.101679 24.336774 26.950079 27.056266 +test 21.906219 22.614353 23.101679 24.336774 26.950079 27.056266 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.645605 -6.188166 -2.031671 -1.168213 3.492976 3.879042 +test -8.645605 -6.188166 -2.031671 -1.168213 3.492976 3.879042 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.227895 8.744432 9.236886 11.115983 12.298746 12.956388 +test 5.227895 8.744432 9.236886 11.115983 12.298746 12.956388 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.021835 15.192927 20.248337 20.595417 22.288384 22.423369 +test 15.021835 15.192927 20.248337 20.595417 22.288384 22.423369 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.696854 24.005335 26.39588 26.414252 27.899871 -8.832497 +test 22.696854 24.005335 26.39588 26.414252 27.899871 -8.832497 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.321702 -0.733368 -0.733368 2.556652 4.043829 4.043829 +test -6.321702 -0.733368 -0.733368 2.556652 4.043829 4.043829 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.597313 11.982107 11.982107 12.08412 12.149395 12.149395 +test 8.597313 11.982107 11.982107 12.08412 12.149395 12.149395 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.562195 21.032817 21.096151 23.204364 23.204364 23.37623 +test 13.562195 21.032817 21.096151 23.204364 23.204364 23.37623 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.37623 27.414182 28.386476 28.386492 -9.472536 -5.285958 +test 23.37623 27.414182 28.386476 28.386492 -9.472536 -5.285958 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.616125 -0.616125 2.727905 4.15135 4.15135 8.66688 +test -0.616125 -0.616125 2.727905 4.15135 4.15135 8.66688 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.645305 9.645305 10.538254 14.534416 14.990133 14.990133 +test 9.645305 9.645305 10.538254 14.534416 14.990133 14.990133 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.285838 19.772859 19.772859 23.994608 25.561458 26.370376 +test 18.285838 19.772859 19.772859 23.994608 25.561458 26.370376 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.370376 28.069275 28.069275 -10.362997 -3.310453 -0.274346 +test 26.370376 28.069275 28.069275 -10.362997 -3.310453 -0.274346 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.274346 2.833862 4.121699 4.121699 7.579077 8.260989 +test 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Eigenvalue Eigenvalue +benchmark 24.986827 24.986889 28.813574 -7.887856 -6.103321 -3.433665 +test 24.986827 24.986889 28.813574 -7.887856 -6.103321 -3.433665 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.241917 4.177283 4.411072 6.977698 7.27873 8.403894 +test -2.241917 4.177283 4.411072 6.977698 7.27873 8.403894 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.196208 12.833423 14.483408 17.082694 17.952093 18.510914 +test 12.196208 12.833423 14.483408 17.082694 17.952093 18.510914 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.418342 20.014306 21.90622 22.614352 23.10168 24.336773 +test 19.418342 20.014306 21.90622 22.614352 23.10168 24.336773 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.95008 27.056265 -8.645605 -6.188166 -2.031671 -1.168213 +test 26.95008 27.056265 -8.645605 -6.188166 -2.031671 -1.168213 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.492975 3.879041 5.227895 8.74443 9.236886 11.115982 +test 3.492975 3.879041 5.227895 8.74443 9.236886 11.115982 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.298746 12.956389 15.021835 15.192927 20.248336 20.595418 +test 12.298746 12.956389 15.021835 15.192927 20.248336 20.595418 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.288384 22.423368 22.696853 24.005333 26.395881 26.414253 +test 22.288384 22.423368 22.696853 24.005333 26.395881 26.414253 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.899873 -8.832497 -6.321702 -0.733368 -0.733368 2.556651 +test 27.899873 -8.832497 -6.321702 -0.733368 -0.733368 2.556651 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.043828 4.043828 8.597311 11.982106 11.982106 12.08412 +test 4.043828 4.043828 8.597311 11.982106 11.982106 12.08412 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.149396 12.149396 13.562195 21.032819 21.096149 23.204364 +test 12.149396 12.149396 13.562195 21.032819 21.096149 23.204364 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.204364 23.376229 23.376229 27.414184 28.386478 28.386482 +test 23.204364 23.376229 23.376229 27.414184 28.386478 28.386482 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -9.472536 -5.285958 -0.616125 -0.616125 2.727904 4.151349 +test -9.472536 -5.285958 -0.616125 -0.616125 2.727904 4.151349 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.151349 8.666878 9.645304 9.645304 10.538255 14.534417 +test 4.151349 8.666878 9.645304 9.645304 10.538255 14.534417 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.990133 14.990133 18.285838 19.772859 19.772859 23.994608 +test 14.990133 14.990133 18.285838 19.772859 19.772859 23.994608 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.561457 26.370376 26.370376 28.069274 28.069274 -10.362997 +test 25.561457 26.370376 26.370376 28.069274 28.069274 -10.362997 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.310453 -0.274345 -0.274345 2.833861 4.121698 4.121698 +test -3.310453 -0.274345 -0.274345 2.833861 4.121698 4.121698 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.579076 8.260989 8.260989 10.003251 12.752035 15.814175 +test 7.579076 8.260989 8.260989 10.003251 12.752035 15.814175 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.814175 19.088067 19.088067 19.243404 21.037917 26.659894 +test 15.814175 19.088067 19.088067 19.243404 21.037917 26.659894 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.659894 27.586052 27.586053 29.892532 -10.948008 -1.022222 +test 26.659894 27.586052 27.586053 29.892532 -10.948008 -1.022222 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.214417 0.214417 3.214906 3.554516 3.554516 5.453028 +test 0.214417 0.214417 3.214906 3.554516 3.554516 5.453028 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.341147 8.341147 9.823657 11.684165 13.424743 13.424743 +test 8.341147 8.341147 9.823657 11.684165 13.424743 13.424743 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.714588 22.628104 22.628104 22.745455 26.372288 26.372288 +test 17.714588 22.628104 22.628104 22.745455 26.372288 26.372288 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.212144 27.212144 28.887237 -11.058175 0.528632 0.528632 +test 27.212144 27.212144 28.887237 -11.058175 0.528632 0.528632 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.528632 3.122524 3.122524 3.122524 4.248038 8.855848 +test 0.528632 3.122524 3.122524 3.122524 4.248038 8.855848 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.855848 9.25581 12.220669 12.220669 12.220669 16.483886 +test 8.855848 9.25581 12.220669 12.220669 12.220669 16.483886 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.751239 25.751239 25.751239 26.236577 26.236577 26.236577 +test 25.751239 25.751239 25.751239 26.236577 26.236577 26.236577 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.020531 27.020531 -10.909827 -0.73649 -0.306855 -0.306855 +test 27.020531 27.020531 -10.909827 -0.73649 -0.306855 -0.306855 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.671643 4.277999 4.277999 5.175025 7.565198 9.165851 +test 2.671643 4.277999 4.277999 5.175025 7.565198 9.165851 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.083999 12.68174 12.68174 13.28401 18.308798 21.971748 +test 10.083999 12.68174 12.68174 13.28401 18.308798 21.971748 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.971748 23.722316 23.884964 25.690317 27.930405 27.930406 +test 21.971748 23.722316 23.884964 25.690317 27.930405 27.930406 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.671958 -10.131199 -2.846391 -1.402873 -1.402873 1.896022 +test 28.671958 -10.131199 -2.846391 -1.402873 -1.402873 1.896022 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.034267 6.37075 6.37075 8.882766 10.099058 12.247889 +test 4.034267 6.37075 6.37075 8.882766 10.099058 12.247889 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.102921 14.102921 14.987937 18.455722 18.455722 19.945938 +test 14.102921 14.102921 14.987937 18.455722 18.455722 19.945938 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.423905 22.399344 26.895639 28.56991 28.641234 28.641234 +test 21.423905 22.399344 26.895639 28.56991 28.641234 28.641234 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.818048 -5.014094 -2.126913 -2.126913 1.470522 2.473248 +test -8.818048 -5.014094 -2.126913 -2.126913 1.470522 2.473248 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.751886 8.751886 11.423047 11.764868 14.169047 14.365489 +test 8.751886 8.751886 11.423047 11.764868 14.169047 14.365489 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.365489 16.648241 17.338989 17.668309 17.668309 20.152942 +test 14.365489 16.648241 17.338989 17.668309 17.668309 20.152942 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.993911 25.381399 25.3814 25.589883 26.816251 -7.077174 +test 24.993911 25.381399 25.3814 25.589883 26.816251 -7.077174 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.076897 -2.375951 -2.375951 1.619837 1.620088 10.520746 +test -7.076897 -2.375951 -2.375951 1.619837 1.620088 10.520746 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 10.520746 12.519805 12.519805 13.582505 13.582981 13.906557 +test 10.520746 12.519805 12.519805 13.582505 13.582981 13.906557 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.906617 20.470727 20.470801 20.776454 20.776454 21.285325 +test 13.906617 20.470727 20.470801 20.776454 20.776454 21.285325 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.285325 22.577335 22.578084 27.991512 -6.967666 -6.967365 +test 21.285325 22.577335 22.578084 27.991512 -6.967666 -6.967365 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.889266 -2.88924 2.844335 2.844536 8.615802 8.61598 +test -2.889266 -2.88924 2.844335 2.844536 8.615802 8.61598 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.576485 11.576573 13.852702 13.852943 16.742896 16.743146 +test 11.576485 11.576573 13.852702 13.852943 16.742896 16.743146 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.729259 18.729283 20.22166 20.222018 23.125973 23.126011 +test 18.729259 18.729283 20.22166 20.222018 23.125973 23.126011 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.278691 24.279052 25.775478 -6.883151 -6.882846 -3.306954 +test 24.278691 24.279052 25.775478 -6.883151 -6.882846 -3.306954 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.306919 5.115784 5.115871 5.795801 5.796276 11.492527 +test -3.306919 5.115784 5.115871 5.795801 5.796276 11.492527 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.492654 13.974875 13.975115 17.708811 17.70894 19.619046 +test 11.492654 13.974875 13.975115 17.708811 17.70894 19.619046 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.619416 20.114314 20.114689 21.685076 21.685086 24.986827 +test 19.619416 20.114314 20.114689 21.685076 21.685086 24.986827 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 24.986889 28.813457 -7.276352 -6.507301 -3.633546 -2.56417 +test 24.986889 28.813457 -7.276352 -6.507301 -3.633546 -2.56417 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.203401 5.090502 6.952802 7.275512 10.198571 11.303613 +test 3.203401 5.090502 6.952802 7.275512 10.198571 11.303613 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.039971 15.270573 16.858318 17.823875 18.509294 18.934843 +test 14.039971 15.270573 16.858318 17.823875 18.509294 18.934843 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.470945 20.984784 21.542907 23.774932 24.034417 25.276862 +test 20.470945 20.984784 21.542907 23.774932 24.034417 25.276862 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.059106 -7.486707 -6.450768 -3.74728 -1.948811 2.133731 +test 27.059106 -7.486707 -6.450768 -3.74728 -1.948811 2.133731 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.969911 8.064016 8.840235 9.031252 9.721799 15.148792 +test 4.969911 8.064016 8.840235 9.031252 9.721799 15.148792 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.551086 16.623596 16.72846 17.008641 18.461245 21.163644 +test 16.551086 16.623596 16.72846 17.008641 18.461245 21.163644 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.507517 22.728815 22.747375 23.994052 24.611123 26.751863 +test 21.507517 22.728815 22.747375 23.994052 24.611123 26.751863 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.82778529 0.0 0.0 0.0 0.0 0.0 0.0 -214.82778529 +test -214.82778529 0.0 0.0 0.0 0.0 0.0 0.0 -214.82778529 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -102.2146 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -102.2146 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-LDA.param .param) 2> test.err.141216.inp=Si-LDA.param >&2 && mv $(basename Si-LDA.param .param).castep test.out.141216.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 0.0 0.0 -6.912081 -6.912078 -3.435158 -3.435157 4.882574 +test 0.0 0.0 -6.912081 -6.912078 -3.435158 -3.435157 4.882574 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.882576 5.704308 5.704317 11.426542 11.426546 13.856604 +test 4.882576 5.704308 5.704317 11.426542 11.426546 13.856604 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.856607 17.340215 17.340219 19.185017 19.185023 20.082555 +test 13.856607 17.340215 17.340219 19.185017 19.185023 20.082555 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.082565 21.667922 21.667928 24.679422 24.679422 28.490095 +test 20.082565 21.667922 21.667928 24.679422 24.679422 28.490095 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -7.924162 -6.159462 -3.551829 -2.324527 3.95527 4.274273 +test -7.924162 -6.159462 -3.551829 -2.324527 3.95527 4.274273 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6.808728 7.176418 8.301357 12.113158 12.683595 14.053993 +test 6.808728 7.176418 8.301357 12.113158 12.683595 14.053993 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.019896 17.742245 18.317612 19.213116 19.754268 21.754626 +test 17.019896 17.742245 18.317612 19.213116 19.754268 21.754626 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.494703 22.842129 24.059961 26.644684 26.68885 -8.684215 +test 22.494703 22.842129 24.059961 26.644684 26.68885 -8.684215 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.294581 -2.090245 -1.197215 3.356517 3.691923 5.133212 +test -6.294581 -2.090245 -1.197215 3.356517 3.691923 5.133212 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.524721 9.041268 10.844152 12.120837 12.75592 14.93039 +test 8.524721 9.041268 10.844152 12.120837 12.75592 14.93039 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 15.037074 19.880275 20.365746 22.06167 22.193137 22.627435 +test 15.037074 19.880275 20.365746 22.06167 22.193137 22.627435 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.896529 26.105497 26.145807 27.560635 -8.873534 -6.441414 +test 23.896529 26.105497 26.145807 27.560635 -8.873534 -6.441414 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.741703 -0.741703 2.398889 3.925277 3.925277 8.097766 +test -0.741703 -0.741703 2.398889 3.925277 3.925277 8.097766 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.742735 11.902071 11.902071 12.028667 12.028667 13.388037 +test 11.742735 11.902071 11.902071 12.028667 12.028667 13.388037 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.692244 20.832463 22.90884 22.90884 23.280413 23.280413 +test 20.692244 20.832463 22.90884 22.90884 23.280413 23.280413 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.902639 28.253426 28.253456 -9.535893 -5.379485 -0.625323 +test 26.902639 28.253426 28.253456 -9.535893 -5.379485 -0.625323 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.625323 2.573178 4.048059 4.048059 8.239166 9.51902 +test -0.625323 2.573178 4.048059 4.048059 8.239166 9.51902 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.51902 10.206017 14.236666 14.918566 14.918566 18.02347 +test 9.51902 10.206017 14.236666 14.918566 14.918566 18.02347 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.50885 19.50885 23.347287 25.299143 26.310114 26.310115 +test 19.50885 19.50885 23.347287 25.299143 26.310114 26.310115 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.936042 27.936042 -10.441879 -3.372821 -0.284509 -0.284509 +test 27.936042 27.936042 -10.441879 -3.372821 -0.284509 -0.284509 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.696142 4.058414 4.058414 7.435663 8.106723 8.106723 +test 2.696142 4.058414 4.058414 7.435663 8.106723 8.106723 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 9.465018 12.311937 15.637062 15.637062 18.897084 18.897084 +test 9.465018 12.311937 15.637062 15.637062 18.897084 18.897084 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.956227 20.427917 26.604842 26.604842 27.429378 27.429378 +test 18.956227 20.427917 26.604842 26.604842 27.429378 27.429378 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 29.657743 -11.034159 -1.054294 0.206897 0.206897 3.11916 +test 29.657743 -11.034159 -1.054294 0.206897 0.206897 3.11916 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.506118 3.506118 5.372352 8.21162 8.21162 9.215387 +test 3.506118 3.506118 5.372352 8.21162 8.21162 9.215387 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.243307 13.141116 13.141116 16.984498 22.480053 22.480053 +test 11.243307 13.141116 13.141116 16.984498 22.480053 22.480053 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.519989 26.287579 26.287579 27.063513 27.063513 28.687425 +test 22.519989 26.287579 26.287579 27.063513 27.063513 28.687425 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -11.149514 0.526533 0.526533 0.526533 3.067986 3.067986 +test -11.149514 0.526533 0.526533 0.526533 3.067986 3.067986 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 3.067986 4.160985 8.57903 8.792712 8.792712 11.860447 +test 3.067986 4.160985 8.57903 8.792712 8.792712 11.860447 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.860447 11.860447 15.652991 25.593201 25.593201 25.593201 +test 11.860447 11.860447 15.652991 25.593201 25.593201 25.593201 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 26.00173 26.00173 26.00173 27.03386 27.03386 -10.994426 +test 26.00173 26.00173 26.00173 27.03386 27.03386 -10.994426 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -0.746335 -0.330007 -0.330007 2.549481 4.241794 4.241794 +test -0.746335 -0.330007 -0.330007 2.549481 4.241794 4.241794 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.079006 7.383247 9.103165 9.483571 12.337407 12.337407 +test 5.079006 7.383247 9.103165 9.483571 12.337407 12.337407 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 12.904259 17.654337 21.777473 21.777473 23.703376 23.724069 +test 12.904259 17.654337 21.777473 21.777473 23.703376 23.724069 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.510348 27.760546 27.760546 28.600292 -10.206983 -2.858168 +test 25.510348 27.760546 27.760546 28.600292 -10.206983 -2.858168 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -1.441689 -1.441689 1.692553 3.785785 6.340764 6.340764 +test -1.441689 -1.441689 1.692553 3.785785 6.340764 6.340764 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.765371 10.038214 11.742659 13.828359 13.828359 14.532976 +test 8.765371 10.038214 11.742659 13.828359 13.828359 14.532976 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 18.219097 18.219097 19.91159 21.239552 22.012457 26.620821 +test 18.219097 18.219097 19.91159 21.239552 22.012457 26.620821 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.374168 28.528317 28.528317 -8.882319 -5.037754 -2.173474 +test 28.374168 28.528317 28.528317 -8.882319 -5.037754 -2.173474 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -2.173474 1.220049 2.186035 8.723667 8.723667 11.285464 +test -2.173474 1.220049 2.186035 8.723667 8.723667 11.285464 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 11.7088 13.792591 14.304411 14.304411 16.603992 16.88642 +test 11.7088 13.792591 14.304411 14.304411 16.603992 16.88642 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.253395 17.253395 19.905453 24.611174 25.126651 25.126651 +test 17.253395 17.253395 19.905453 24.611174 25.126651 25.126651 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 25.420555 26.490978 -7.121752 -7.12175 -2.424966 -2.424966 +test 25.420555 26.490978 -7.121752 -7.12175 -2.424966 -2.424966 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 1.340664 1.340668 10.520816 10.520816 12.397296 12.397296 +test 1.340664 1.340668 10.520816 10.520816 12.397296 12.397296 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.369228 13.369235 13.855444 13.855445 20.108651 20.108651 +test 13.369228 13.369235 13.855444 13.855445 20.108651 20.108651 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.370207 20.370207 21.046106 21.046106 22.147816 22.147826 +test 20.370207 20.370207 21.046106 21.046106 22.147816 22.147826 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 27.959603 -7.006312 -7.006309 -2.98693 -2.986929 2.614633 +test 27.959603 -7.006312 -7.006309 -2.98693 -2.986929 2.614633 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 2.614636 8.526901 8.526905 11.491717 11.49172 13.725402 +test 2.614636 8.526901 8.526905 11.491717 11.49172 13.725402 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.725405 16.632335 16.632341 18.380954 18.380954 19.853436 +test 13.725405 16.632335 16.632341 18.380954 18.380954 19.853436 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 19.853441 22.913112 22.913113 23.912336 23.912341 25.618078 +test 19.853441 22.913112 22.913113 23.912336 23.912341 25.618078 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.912081 -6.912078 -3.435158 -3.435157 4.882574 4.882576 +test -6.912081 -6.912078 -3.435158 -3.435157 4.882574 4.882576 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.704308 5.704317 11.426542 11.426546 13.856604 13.856607 +test 5.704308 5.704317 11.426542 11.426546 13.856604 13.856607 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.340215 17.340219 19.185017 19.185023 20.082555 20.082565 +test 17.340215 17.340219 19.185017 19.185023 20.082555 20.082565 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.667922 21.667928 24.679422 24.679422 28.490091 -7.307582 +test 21.667922 21.667928 24.679422 24.679422 28.490091 -7.307582 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.545931 -3.773307 -2.652651 2.983592 4.889175 6.857227 +test -6.545931 -3.773307 -2.652651 2.983592 4.889175 6.857227 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 7.145816 10.110649 11.212347 13.909666 15.133682 16.531292 +test 7.145816 10.110649 11.212347 13.909666 15.133682 16.531292 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 17.452445 18.468849 18.749035 20.213978 20.645859 21.414237 +test 17.452445 18.468849 18.749035 20.213978 20.645859 21.414237 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.56082 23.893609 24.930571 26.728875 -7.516599 -6.496144 +test 23.56082 23.893609 24.930571 26.728875 -7.516599 -6.496144 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -3.89076 -1.989744 1.873825 4.774299 8.031476 8.758114 +test -3.89076 -1.989744 1.873825 4.774299 8.031476 8.758114 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.87545 9.562823 14.920766 16.322144 16.516519 16.615135 +test 8.87545 9.562823 14.920766 16.322144 16.516519 16.615135 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.763952 18.290583 21.090935 21.122056 22.314771 22.52735 +test 16.763952 18.290583 21.090935 21.122056 22.314771 22.52735 + Eigenvalue Eigenvalue Eigenvalue Energy Force Force Force Force +benchmark 23.620042 24.403253 26.454792 -214.45847244 0.0 0.0 0.0 0.0 +test 23.620042 24.403253 26.454792 -214.45847244 -0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark 0.0 0.0 -214.45847244 0.0 1.0 2.0 -101.3043 Si +test 0.0 -0.0 -214.45847244 0.0 1.0 2.0 -101.3043 Si + Species Species Total Total d d f f k k k k +benchmark Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 +test Si Si 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 + k k k k k k k k k k k +benchmark 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 +test 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 + k k k k k k k k k k k +benchmark 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 +test 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 + k k k k k k k k k k k +benchmark 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 +test 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 + k k k k k k k k k k k p +benchmark 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.7 +test 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 2.7 + p s s +benchmark 2.7 1.3 1.3 +test 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE-spin.param .param) 2> test.err.141216.inp=Si-PBE-spin.param >&2 && mv $(basename Si-PBE-spin.param .param).castep test.out.141216.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-BandStructure. +Passed. + AbsSpin Charge Charge Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 6e-06 0.0 0.0 -6.895333 -6.895138 -3.352014 -3.351991 +test 6e-06 0.0 0.0 -6.895333 -6.895138 -3.352014 -3.351991 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.028518 5.028577 5.766495 5.766799 11.465533 11.465605 +test 5.028518 5.028577 5.766495 5.766799 11.465533 11.465605 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.934065 13.934228 17.561612 17.56169 19.467079 19.467315 +test 13.934065 13.934228 17.561612 17.56169 19.467079 19.467315 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 20.102008 20.102243 21.67732 21.677342 24.871677 24.871714 +test 20.102008 20.102243 21.67732 21.677342 24.871677 24.871714 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 28.698687 -7.902372 -6.124545 -3.475889 -2.271488 4.096861 +test 28.698687 -7.902372 -6.124545 -3.475889 -2.271488 4.096861 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 4.363673 6.916645 7.243231 8.363438 12.167237 12.778726 +test 4.363673 6.916645 7.243231 8.363438 12.167237 12.778726 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.319309 17.061363 17.879516 18.436946 19.336934 19.915317 +test 14.319309 17.061363 17.879516 18.436946 19.336934 19.915317 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.85286 22.572423 22.996353 24.242594 26.846592 26.927023 +test 21.85286 22.572423 22.996353 24.242594 26.846592 26.927023 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -8.661074 -6.226419 -2.054197 -1.180412 3.444615 3.814962 +test -8.661074 -6.226419 -2.054197 -1.180412 3.444615 3.814962 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 5.196509 8.664138 9.162821 11.019322 12.232356 12.879678 +test 5.196509 8.664138 9.162821 11.019322 12.232356 12.879678 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 14.988097 15.131897 20.118253 20.500713 22.206258 22.342345 +test 14.988097 15.131897 20.118253 20.500713 22.206258 22.342345 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 22.668321 23.962355 26.296861 26.325811 27.771352 -8.848633 +test 22.668321 23.962355 26.296861 26.325811 27.771352 -8.848633 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark -6.364538 -0.739372 -0.739372 2.499425 4.006415 4.006415 +test -6.364538 -0.739372 -0.739372 2.499425 4.006415 4.006415 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 8.411069 11.945438 11.955636 11.955636 12.10838 12.10838 +test 8.411069 11.945438 11.955636 11.955636 12.10838 12.10838 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 13.496415 20.944053 20.955833 23.093809 23.093809 23.349237 +test 13.496415 20.944053 20.955833 23.093809 23.093809 23.349237 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 23.349237 27.200846 28.342209 28.342226 -9.496273 -5.320019 +test 23.349237 27.200846 28.342209 28.342226 -9.496273 -5.320019 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue 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Eigenvalue Eigenvalue +benchmark 4.898699 8.054799 8.810311 8.969578 9.666286 15.05829 +test 4.898699 8.054799 8.810311 8.969578 9.666286 15.05829 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 16.540425 16.582879 16.62003 16.914223 18.395212 21.137717 +test 16.540425 16.582879 16.62003 16.914223 18.395212 21.137717 + Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue Eigenvalue +benchmark 21.347766 22.579566 22.677785 23.866554 24.536808 26.637467 +test 21.347766 22.579566 22.677785 23.866554 24.536808 26.637467 + Energy Force Force Force Force Force Force FreeEnergy +benchmark -214.70743333 0.0 0.0 0.0 0.0 0.0 0.0 -214.70743333 +test -214.70743333 -0.0 0.0 0.0 0.0 0.0 -0.0 -214.70743333 + Identity_Diff Ion Ion PS_Energy Pseudo Species Species Spin Spin Spin +benchmark 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 +test 0.0 1.0 2.0 -101.8765 Si Si Si -0.0 -0.0 -0.0 + Total Total d d f f k k k k k k k +benchmark 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 +test 4.0 4.0 0.0 0.0 0.0 0.0 0.5 0.25 0.75 0.5 0.333 0.667 0.5 + k k k k k k k k k k k +benchmark 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 +test 0.417 0.583 0.5 0.5 0.5 0.375 0.375 0.375 0.25 0.25 0.25 + k k k k k k k k k k k +benchmark 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 +test 0.125 0.125 0.125 0.0 0.0 0.0 0.125 0.0 0.125 0.25 0.0 + k k k k k k k k k k k +benchmark 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 +test 0.25 0.375 0.0 0.375 0.5 0.0 0.5 0.5 0.125 0.625 0.5 + k k k k k k k k k k k +benchmark 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 +test 0.25 0.75 0.438 0.312 0.75 0.375 0.375 0.75 0.5 0.25 0.75 + k k k k k k k k k k k +benchmark 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 +test 0.5 0.333 0.667 0.5 0.417 0.583 0.5 0.5 0.5 0.375 0.375 + k k k k k k k k k k k +benchmark 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 +test 0.375 0.25 0.25 0.25 0.125 0.125 0.125 0.0 0.0 0.0 0.125 + k k k k k k k k k k k +benchmark 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 +test 0.0 0.125 0.25 0.0 0.25 0.375 0.0 0.375 0.5 0.0 0.5 + k k k k k k k k k k k +benchmark 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 +test 0.5 0.125 0.625 0.5 0.25 0.75 0.438 0.312 0.75 0.375 0.375 + k p p s s +benchmark 0.75 2.69 2.69 1.31 1.31 +test 0.75 2.69 2.69 1.31 1.31 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-PW91.param .param) 2> test.err.141216.inp=BN-PW91.param >&2 && mv $(basename BN-PW91.param .param).castep test.out.141216.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PW91.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.85576 0.0 0.0 0.0 1.85576 0.0 0.0 +test 1.85576 0.0 0.0 0.0 1.85576 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.85576 -1.85576 0.0 0.0 0.0 -1.85576 +test 0.0 1.85576 -1.85576 0.0 0.0 0.0 -1.85576 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.85576 0.65 -0.65 -352.52498471 0.0 +test 0.0 0.0 0.0 -1.85576 0.65 -0.65 -352.52498471 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -352.52498471 0.0 +test 0.0 0.0 0.0 0.0 0.0 -352.52498471 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.83541 +test 0.0 1.0 1.0 1.0 1.0 -70.9266 -263.6068 4.83541 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.93652 0.0 0.0 +test 0.0 0.0 6.93652 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.83541 0.0 0.0 6.93652 +test 0.0 4.83541 0.0 0.0 6.93652 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.83541 0.0 +test -0.0 0.0 0.0 4.83541 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark 0.0 6.93652 -0.040094 -0.040094 -0.040094 1093.74 +test -0.0 6.93652 -0.040094 -0.040094 -0.040094 1093.74 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1093.74 1093.74 -0.040094 -0.040094 6.09826 1093.74 1093.74 +test 1093.74 1093.74 -0.040094 -0.040094 6.09826 1093.74 1093.74 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1309.99 3.37215 0.0 0.0 5.21948 +test 1309.99 3.37215 0.0 0.0 5.21948 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.37215 +test 0.0 0.0 0.0 3.37215 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.21948 0.0 +test 0.0 0.0 5.21948 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.37215 0.0 +test 0.0 0.0 3.37215 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.21948 B N B N B +test -0.0 5.21948 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.35 5.65 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0202 +test N 2.35 5.65 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0202 + ir ir ir ir ir ir ir ir p +benchmark 13.0202 13.0202 0.0 0.0 0.0 13.0202 13.0202 13.0209 1.77 +test 13.0202 13.0202 0.0 0.0 0.0 13.0202 13.0202 13.0209 1.77 + p q q q q q q s s +benchmark 4.19 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.19 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-PBESOL.param .param) 2> test.err.141216.inp=BN-PBESOL.param >&2 && mv $(basename BN-PBESOL.param .param).castep test.out.141216.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PBESOL.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.83022 0.0 0.0 0.0 1.83022 0.0 0.0 +test 1.83022 0.0 0.0 0.0 1.83022 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.83022 -1.83022 0.0 0.0 0.0 -1.83022 +test 0.0 1.83022 -1.83022 0.0 0.0 0.0 -1.83022 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.83022 0.62 -0.62 -351.23760425 0.0 +test 0.0 0.0 0.0 -1.83022 0.62 -0.62 -351.23760425 -0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -351.23760425 0.0 +test 0.0 0.0 0.0 0.0 0.0 -351.23760425 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.4801 -262.4757 4.94514 +test 0.0 1.0 1.0 1.0 1.0 -70.4801 -262.4757 4.94514 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.93162 0.0 0.0 +test 0.0 0.0 6.93162 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.94514 0.0 0.0 6.93162 +test 0.0 4.94514 0.0 0.0 6.93162 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 0.0 0.0 4.94514 0.0 +test 0.0 0.0 0.0 4.94514 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark -0.0 6.93162 -0.040161 -0.040161 -0.040161 1109.43 +test 0.0 6.93162 -0.040161 -0.040161 -0.040161 1109.43 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1109.43 1109.43 -0.040161 -0.040161 1.64963 1109.43 1109.43 +test 1109.43 1109.43 -0.040161 -0.040161 1.64963 1109.43 1109.43 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1313.49 3.46863 0.0 0.0 5.21517 +test 1313.49 3.46863 0.0 0.0 5.21517 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.46863 +test 0.0 0.0 0.0 3.46863 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.21517 -0.0 +test 0.0 0.0 5.21517 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.46863 0.0 +test 0.0 0.0 3.46863 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark -0.0 5.21517 B N B N B +test 0.0 5.21517 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.38 5.62 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6656 +test N 2.38 5.62 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6656 + ir ir ir ir ir ir ir ir p +benchmark 12.6656 12.6656 0.0 0.0 0.0 12.6656 12.6656 12.6657 1.79 +test 12.6656 12.6656 0.0 0.0 0.0 12.6656 12.6656 12.6657 1.79 + p q q q q q q s s +benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.45 +test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.45 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-PBE.param .param) 2> test.err.141216.inp=BN-PBE.param >&2 && mv $(basename BN-PBE.param .param).castep test.out.141216.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born Born +benchmark 1.8451 0.0 0.0 0.0 1.8451 0.0 0.0 0.0 +test 1.8451 0.0 0.0 0.0 1.8451 0.0 0.0 0.0 + Born Born Born Born Born Born Born Born +benchmark 1.8451 -1.8451 0.0 0.0 0.0 -1.8451 0.0 0.0 +test 1.8451 -1.8451 0.0 0.0 0.0 -1.8451 0.0 0.0 + Born Born Charge Charge Energy Force Force Force Force +benchmark 0.0 -1.8451 0.64 -0.64 -352.03534009 0.0 0.0 0.0 0.0 +test 0.0 -1.8451 0.64 -0.64 -352.03534009 0.0 0.0 0.0 0.0 + Force Force FreeEnergy Identity_Diff Identity_Diff Ion Ion Ion Ion +benchmark 0.0 0.0 -352.03534009 0.0 0.0 1.0 1.0 1.0 1.0 +test 0.0 0.0 -352.03534009 0.0 0.0 1.0 1.0 1.0 1.0 + PS_Energy PS_Energy Permittivity Permittivity Permittivity +benchmark -70.9266 -263.6068 4.85411 0.0 0.0 +test -70.9266 -263.6068 4.85411 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 6.89508 0.0 0.0 0.0 4.85411 +test 6.89508 0.0 0.0 0.0 4.85411 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.89508 0.0 0.0 +test 0.0 0.0 6.89508 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.85411 0.0 0.0 6.89508 +test 0.0 4.85411 0.0 0.0 6.89508 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark -0.04018 -0.04018 -0.04018 1103.4 1103.4 1103.4 -0.04018 +test -0.04018 -0.04018 -0.04018 1103.4 1103.4 1103.4 -0.04018 + Phonon Phonon Phonon Phonon Phonon Polarisability +benchmark -0.04018 3.79865 1103.4 1103.4 1315.07 3.38859 +test -0.04018 3.79866 1103.4 1103.4 1315.07 3.38859 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.18304 0.0 +test 0.0 0.0 5.18304 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.38859 0.0 +test 0.0 0.0 3.38859 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 5.18304 0.0 0.0 +test 0.0 5.18304 0.0 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 3.38859 0.0 0.0 +test 0.0 3.38859 0.0 0.0 + Polarisability Pseudo Pseudo Species Species Species Species Total +benchmark 5.18304 B N B N B N 2.36 +test 5.18304 B N B N B N 2.36 + Total d d f f ir ir ir ir ir ir +benchmark 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.872 12.872 12.872 +test 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.872 12.872 12.872 + ir ir ir ir ir ir p p q q q +benchmark 0.0 0.0 0.0 12.872 12.872 12.8723 1.77 4.18 0.0 0.0 0.0 +test 0.0 0.0 0.0 12.872 12.872 12.8723 1.77 4.18 0.0 0.0 0.0 + q q q s s +benchmark 0.0 0.0 0.0 0.59 1.46 +test 0.0 0.0 0.0 0.59 1.46 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-WC.param .param) 2> test.err.141216.inp=BN-WC.param >&2 && mv $(basename BN-WC.param .param).castep test.out.141216.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-WC.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.84047 0.0 0.0 0.0 1.84047 0.0 0.0 +test 1.84047 0.0 0.0 0.0 1.84047 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.84047 -1.84047 0.0 0.0 0.0 -1.84047 +test 0.0 1.84047 -1.84047 0.0 0.0 0.0 -1.84047 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.84047 0.63 -0.63 -351.69092657 0.0 +test 0.0 0.0 0.0 -1.84047 0.63 -0.63 -351.69092657 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -351.69092657 0.0 +test 0.0 0.0 -0.0 0.0 0.0 -351.69092657 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.5972 -262.8928 4.91753 +test 0.0 1.0 1.0 1.0 1.0 -70.5972 -262.8928 4.91753 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.94163 0.0 -0.0 +test 0.0 0.0 6.94163 0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.91753 0.0 0.0 6.94163 +test 0.0 4.91753 0.0 0.0 6.94163 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark -0.0 0.0 0.0 4.91753 -0.0 +test 0.0 0.0 0.0 4.91753 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon Phonon +benchmark -0.0 6.94163 -0.04016 -0.04016 -0.04016 1105.22 1105.22 +test 0.0 6.94163 -0.04016 -0.04016 -0.04016 1105.22 1105.22 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1105.22 -0.04016 -0.04016 1.56117 1105.22 1105.22 1313.13 +test 1105.22 -0.04016 -0.04016 1.56117 1105.22 1105.22 1313.13 + Polarisability Polarisability Polarisability Polarisability +benchmark 3.44435 0.0 0.0 5.22397 +test 3.44435 0.0 0.0 5.22397 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 -0.0 0.0 3.44435 +test 0.0 0.0 0.0 3.44435 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.22397 -0.0 +test 0.0 0.0 5.22397 0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.44435 -0.0 +test 0.0 0.0 3.44435 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark -0.0 5.22397 B N B N B +test 0.0 5.22397 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8079 +test N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8079 + ir ir ir ir ir ir ir ir p +benchmark 12.8079 12.8079 0.0 0.0 0.0 12.8079 12.8079 12.8079 1.78 +test 12.8079 12.8079 0.0 0.0 0.0 12.8079 12.8079 12.8079 1.78 + p q q q q q q s s +benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-LDA.param .param) 2> test.err.141216.inp=BN-LDA.param >&2 && mv $(basename BN-LDA.param .param).castep test.out.141216.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-LDA.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.82837 0.0 0.0 0.0 1.82837 0.0 0.0 +test 1.82837 0.0 0.0 0.0 1.82837 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.82837 -1.82837 0.0 0.0 0.0 -1.82837 +test 0.0 1.82837 -1.82837 0.0 0.0 0.0 -1.82837 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.82837 0.64 -0.64 -351.27686255 0.0 +test 0.0 0.0 0.0 -1.82837 0.64 -0.64 -351.27686255 0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -351.27686255 0.0 +test 0.0 0.0 -0.0 0.0 0.0 -351.27686255 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -70.3621 -262.0009 4.97035 +test 0.0 1.0 1.0 1.0 1.0 -70.3621 -262.0009 4.97035 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.94572 0.0 0.0 +test 0.0 0.0 6.94572 -0.0 -0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.97035 0.0 0.0 6.94572 +test 0.0 4.97035 0.0 -0.0 6.94572 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.97035 0.0 +test -0.0 0.0 0.0 4.97035 -0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark 0.0 6.94572 -0.040147 -0.040147 -0.040147 1111.42 +test -0.0 6.94572 -0.040147 -0.040147 -0.040147 1111.42 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1111.42 1111.42 -0.040147 -0.040147 0.037795 1111.42 1111.42 +test 1111.42 1111.42 -0.040147 -0.040147 0.037799 1111.42 1111.42 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1313.84 3.49079 0.0 0.0 5.22757 +test 1313.84 3.49079 0.0 0.0 5.22757 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.49079 +test -0.0 -0.0 0.0 3.49079 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.22757 0.0 +test 0.0 -0.0 5.22757 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.49079 0.0 +test 0.0 0.0 3.49079 -0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.22757 B N B N B +test -0.0 5.22757 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6401 +test N 2.36 5.64 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.6401 + ir ir ir ir ir ir ir ir p +benchmark 12.6401 12.6401 0.0 0.0 0.0 12.6401 12.6401 12.6401 1.78 +test 12.6401 12.6401 0.0 0.0 0.0 12.6401 12.6401 12.6401 1.78 + p q q q q q q s s +benchmark 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.58 1.46 +test 4.18 0.0 0.0 0.0 0.0 0.0 0.0 0.58 1.46 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename BN-RPBE.param .param) 2> test.err.141216.inp=BN-RPBE.param >&2 && mv $(basename BN-RPBE.param .param).castep test.out.141216.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=BN-RPBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Phonon. +Passed. + Born Born Born Born Born Born Born +benchmark 1.84688 0.0 0.0 0.0 1.84688 0.0 0.0 +test 1.84688 0.0 0.0 0.0 1.84688 0.0 0.0 + Born Born Born Born Born Born Born +benchmark 0.0 1.84688 -1.84688 0.0 0.0 0.0 -1.84688 +test 0.0 1.84688 -1.84688 0.0 0.0 0.0 -1.84688 + Born Born Born Born Charge Charge Energy Force +benchmark 0.0 0.0 0.0 -1.84688 0.63 -0.63 -352.19088223 0.0 +test 0.0 0.0 0.0 -1.84688 0.63 -0.63 -352.19088223 -0.0 + Force Force Force Force Force FreeEnergy Identity_Diff +benchmark 0.0 0.0 0.0 0.0 0.0 -352.19088223 0.0 +test 0.0 -0.0 0.0 0.0 0.0 -352.19088223 0.0 + Identity_Diff Ion Ion Ion Ion PS_Energy PS_Energy Permittivity +benchmark 0.0 1.0 1.0 1.0 1.0 -71.2314 -264.1821 4.82215 +test 0.0 1.0 1.0 1.0 1.0 -71.2314 -264.1821 4.82215 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 6.86957 0.0 0.0 +test 0.0 0.0 6.86957 -0.0 0.0 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 4.82215 0.0 0.0 6.86957 +test 0.0 4.82215 0.0 -0.0 6.86957 + Permittivity Permittivity Permittivity Permittivity Permittivity +benchmark 0.0 0.0 0.0 4.82215 0.0 +test -0.0 0.0 0.0 4.82215 0.0 + Permittivity Permittivity Phonon Phonon Phonon Phonon +benchmark 0.0 6.86957 -0.040188 -0.040188 -0.040188 1102.71 +test -0.0 6.86957 -0.040188 -0.040188 -0.040188 1102.71 + Phonon Phonon Phonon Phonon Phonon Phonon Phonon +benchmark 1102.71 1102.71 -0.040188 -0.040188 4.75044 1102.71 1102.71 +test 1102.71 1102.71 -0.040188 -0.040188 4.75045 1102.71 1102.71 + Phonon Polarisability Polarisability Polarisability Polarisability +benchmark 1316.15 3.36049 0.0 0.0 5.16061 +test 1316.15 3.36049 0.0 0.0 5.16061 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 0.0 3.36049 +test -0.0 0.0 0.0 3.36049 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 5.16061 0.0 +test 0.0 -0.0 5.16061 -0.0 + Polarisability Polarisability Polarisability Polarisability +benchmark 0.0 0.0 3.36049 0.0 +test 0.0 0.0 3.36049 0.0 + Polarisability Polarisability Pseudo Pseudo Species Species Species +benchmark 0.0 5.16061 B N B N B +test -0.0 5.16061 B N B N B + Species Total Total d d f f ir ir ir ir +benchmark N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8966 +test N 2.37 5.63 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.8966 + ir ir ir ir ir ir ir ir p +benchmark 12.8966 12.8966 0.0 0.0 0.0 12.8966 12.8966 12.897 1.77 +test 12.8966 12.8966 0.0 0.0 0.0 12.8966 12.8966 12.897 1.77 + p q q q q q q s s +benchmark 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 +test 4.17 0.0 0.0 0.0 0.0 0.0 0.0 0.59 1.46 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE-stress-spin.param .param) 2> test.err.141216.inp=Si-PBE-stress-spin.param >&2 && mv $(basename Si-PBE-stress-spin.param .param).castep test.out.141216.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.6e-05 5e-06 1.1e-05 0.0 0.0 -214.07312416 -214.27983656 +test 4.6e-05 5e-06 1.1e-05 0.0 0.0 -214.07312416 -214.27983656 + Energy Force Force Force Force Force Force +benchmark -214.42849174 -0.18325 -1.5526 -1.5526 0.18325 1.5526 1.5526 +test -214.42849174 -0.18325 -1.5526 -1.5526 0.18325 1.5526 1.5526 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -214.07312416 -214.27983656 -214.42849174 0.0 1.0 2.0 +test -214.07312416 -214.27983656 -214.42849174 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.8765 Si Si Si 0.0 -0.0 -0.0 -0.0 -0.0 -5.83542 +test -101.8765 Si Si Si 0.0 -0.0 -0.0 -0.0 -0.0 -5.83542 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.33019 2.33019 -5.00358 6.51744 -5.00358 4.0 4.0 0.0 0.0 +test 2.33019 2.33019 -5.00358 6.51744 -5.00358 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 +test -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PW91-stress.param .param) 2> test.err.141216.inp=Si-PW91-stress.param >&2 && mv $(basename Si-PW91-stress.param .param).castep test.out.141216.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.32142178 -214.52847006 -214.67771488 -0.1929 +test 0.0 0.0 -214.32142178 -214.52847006 -214.67771488 -0.1929 + Force Force Force Force Force FreeEnergy +benchmark -1.55658 -1.55658 0.1929 1.55658 1.55658 -214.32142178 +test -1.55658 -1.55658 0.1929 1.55658 1.55658 -214.32142178 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.52847006 -214.67771488 0.0 1.0 2.0 -101.8765 Si +test -214.52847006 -214.67771488 0.0 1.0 2.0 -101.8765 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.56143 2.34574 2.34574 -4.72151 6.43806 -4.72151 +test Si Si -5.56143 2.34574 2.34574 -4.72151 6.43806 -4.72151 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.928503 0.0 0.0 2.7 2.7 1.3 1.3 +test 4.0 4.0 0.0 0.0 -3.928503 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-LDA-stress.param .param) 2> test.err.141216.inp=Si-LDA-stress.param >&2 && mv $(basename Si-LDA-stress.param .param).castep test.out.141216.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.823675 -214.02710608 -214.1737496 -0.20553 +test 0.0 0.0 -213.823675 -214.02710608 -214.1737496 -0.20553 + Force Force Force Force Force FreeEnergy +benchmark -1.56884 -1.56884 0.20553 1.56884 1.56884 -213.823675 +test -1.56884 -1.56884 0.20553 1.56884 1.56884 -213.823675 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.02710608 -214.1737496 0.0 1.0 2.0 -101.3043 Si +test -214.02710608 -214.1737496 0.0 1.0 2.0 -101.3043 Si + Species Species Stress Stress Stress Stress Stress Stress Total +benchmark Si Si -5.3457 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 +test Si Si -5.3457 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 + Total d d dEtot/dlogE f f p p s s +benchmark 4.0 0.0 0.0 -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 0.0 0.0 -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBESOL-stress-spin.param .param) 2> test.err.141216.inp=Si-PBESOL-stress-spin.param >&2 && mv $(basename Si-PBESOL-stress-spin.param .param).castep test.out.141216.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.5e-05 7e-06 1e-05 0.0 0.0 -213.6567655 -213.86113719 +test 4.5e-05 7e-06 1e-05 0.0 0.0 -213.6567655 -213.86113719 + Energy Force Force Force Force Force Force +benchmark -214.00820517 -0.19784 -1.56191 -1.56191 0.19784 1.56191 1.56191 +test -214.00820517 -0.19784 -1.56191 -1.56191 0.19784 1.56191 1.56191 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -213.6567655 -213.86113719 -214.00820517 0.0 1.0 2.0 +test -213.6567655 -213.86113719 -214.00820517 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.3929 Si Si Si -0.0 0.0 -0.0 -0.0 -0.0 -5.39266 +test -101.3929 Si Si Si -0.0 0.0 -0.0 -0.0 -0.0 -5.39266 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.27223 2.27223 -4.52672 6.65748 -4.52672 4.0 4.0 0.0 0.0 +test 2.27223 2.27223 -4.52672 6.65748 -4.52672 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.87517 0.0 0.0 2.71 2.71 1.29 1.29 +test -3.87517 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-LDA-stress-spin.param .param) 2> test.err.141216.inp=Si-LDA-stress-spin.param >&2 && mv $(basename Si-LDA-stress-spin.param .param).castep test.out.141216.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-LDA-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 5e-05 1e-05 1e-06 0.0 0.0 -213.823675 -214.02710608 +test 5e-05 1e-05 1e-06 0.0 0.0 -213.823675 -214.02710608 + Energy Force Force Force Force Force Force +benchmark -214.1737496 -0.20553 -1.56884 -1.56884 0.20553 1.56884 1.56884 +test -214.1737496 -0.20553 -1.56884 -1.56884 0.20553 1.56884 1.56884 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -213.823675 -214.02710608 -214.1737496 0.0 1.0 2.0 +test -213.823675 -214.02710608 -214.1737496 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.3043 Si Si Si -0.0 -0.0 0.0 0.0 0.0 -5.3457 +test -101.3043 Si Si Si -0.0 0.0 -0.0 0.0 0.0 -5.3457 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 4.0 0.0 0.0 +test 2.25791 2.25791 -4.4597 6.64651 -4.4597 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 +test -3.859934 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBE-stress.param .param) 2> test.err.141216.inp=Si-PBE-stress.param >&2 && mv $(basename Si-PBE-stress.param .param).castep test.out.141216.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.07312417 -214.27983656 -214.42849174 -0.18325 +test 0.0 0.0 -214.07312417 -214.27983656 -214.42849174 -0.18325 + Force Force Force Force Force FreeEnergy +benchmark -1.5526 -1.5526 0.18325 1.5526 1.5526 -214.07312417 +test -1.5526 -1.5526 0.18325 1.5526 1.5526 -214.07312417 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.27983656 -214.42849174 0.0 1.0 2.0 -101.8765 Si +test -214.27983656 -214.42849174 0.0 1.0 2.0 -101.8765 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.83542 2.33019 2.33019 -5.00358 6.51744 -5.00358 +test Si Si -5.83542 2.33019 2.33019 -5.00358 6.51744 -5.00358 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 +test 4.0 4.0 0.0 0.0 -3.918552 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PBESOL-stress.param .param) 2> test.err.141216.inp=Si-PBESOL-stress.param >&2 && mv $(basename Si-PBESOL-stress.param .param).castep test.out.141216.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PBESOL-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.65676551 -213.86113719 -214.00820517 -0.19784 +test 0.0 0.0 -213.65676551 -213.86113719 -214.00820517 -0.19784 + Force Force Force Force Force FreeEnergy +benchmark -1.56191 -1.56191 0.19784 1.56191 1.56191 -213.65676551 +test -1.56191 -1.56191 0.19784 1.56191 1.56191 -213.65676551 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -213.86113719 -214.00820517 0.0 1.0 2.0 -101.3929 Si +test -213.86113719 -214.00820517 0.0 1.0 2.0 -101.3929 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.39266 2.27223 2.27223 -4.52671 6.65748 -4.52671 +test Si Si -5.39266 2.27223 2.27223 -4.52671 6.65748 -4.52671 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.875169 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 4.0 0.0 0.0 -3.875169 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-RPBE-stress-spin.param .param) 2> test.err.141216.inp=Si-RPBE-stress-spin.param >&2 && mv $(basename Si-RPBE-stress-spin.param .param).castep test.out.141216.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 5.1e-05 1.3e-05 6e-06 0.0 0.0 -214.19296224 -214.40066132 +test 5.1e-05 1.3e-05 6e-06 0.0 0.0 -214.19296224 -214.40066132 + Energy Force Force Force Force Force Force +benchmark -214.55005102 -0.1702 -1.54535 -1.54535 0.1702 1.54535 1.54535 +test -214.55005102 -0.1702 -1.54535 -1.54535 0.1702 1.54535 1.54535 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -214.19296224 -214.40066132 -214.55005102 0.0 1.0 2.0 +test -214.19296224 -214.40066132 -214.55005102 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -102.2146 Si Si Si 0.0 0.0 -0.0 -0.0 -0.0 -6.28609 +test -102.2146 Si Si Si -0.0 -0.0 0.0 -0.0 -0.0 -6.28609 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.36296 2.36296 -5.48298 6.48913 -5.48298 4.0 4.0 0.0 0.0 +test 2.36296 2.36296 -5.48298 6.48913 -5.48298 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 +test -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-RPBE-stress.param .param) 2> test.err.141216.inp=Si-RPBE-stress.param >&2 && mv $(basename Si-RPBE-stress.param .param).castep test.out.141216.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-RPBE-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -214.19296222 -214.40066132 -214.55005102 -0.1702 +test 0.0 0.0 -214.19296222 -214.40066132 -214.55005102 -0.1702 + Force Force Force Force Force FreeEnergy +benchmark -1.54535 -1.54535 0.1702 1.54535 1.54535 -214.19296222 +test -1.54535 -1.54535 0.1702 1.54535 1.54535 -214.19296222 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.40066132 -214.55005102 0.0 1.0 2.0 -102.2146 Si +test -214.40066132 -214.55005102 0.0 1.0 2.0 -102.2146 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -6.28609 2.36296 2.36296 -5.48298 6.48913 -5.48298 +test Si Si -6.28609 2.36296 2.36296 -5.48298 6.48913 -5.48298 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 +test 4.0 4.0 0.0 0.0 -3.937513 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-PW91-stress-spin.param .param) 2> test.err.141216.inp=Si-PW91-stress-spin.param >&2 && mv $(basename Si-PW91-stress-spin.param .param).castep test.out.141216.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-PW91-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.5e-05 6e-06 7e-06 0.0 0.0 -214.32142176 -214.52847006 +test 4.5e-05 6e-06 7e-06 0.0 0.0 -214.32142176 -214.52847006 + Energy Force Force Force Force Force Force +benchmark -214.67771488 -0.1929 -1.55658 -1.55658 0.1929 1.55658 1.55658 +test -214.67771488 -0.1929 -1.55658 -1.55658 0.1929 1.55658 1.55658 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -214.32142176 -214.52847006 -214.67771488 0.0 1.0 2.0 +test -214.32142176 -214.52847006 -214.67771488 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.8765 Si Si Si -0.0 -0.0 0.0 0.0 0.0 -5.56143 +test -101.8765 Si Si Si -0.0 -0.0 -0.0 0.0 0.0 -5.56143 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.34574 2.34574 -4.72151 6.43806 -4.72151 4.0 4.0 0.0 0.0 +test 2.34574 2.34574 -4.72151 6.43806 -4.72151 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.928504 0.0 0.0 2.7 2.7 1.3 1.3 +test -3.928504 0.0 0.0 2.7 2.7 1.3 1.3 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-WC-stress.param .param) 2> test.err.141216.inp=Si-WC-stress.param >&2 && mv $(basename Si-WC-stress.param .param).castep test.out.141216.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-stress.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + Charge Charge Energy Energy Energy Force +benchmark 0.0 0.0 -213.83143114 -214.03656151 -214.18426819 -0.20515 +test 0.0 0.0 -213.83143114 -214.03656151 -214.18426819 -0.20515 + Force Force Force Force Force FreeEnergy +benchmark -1.56354 -1.56354 0.20515 1.56354 1.56354 -213.83143114 +test -1.56354 -1.56354 0.20515 1.56354 1.56354 -213.83143114 + FreeEnergy FreeEnergy Identity_Diff Ion Ion PS_Energy Pseudo +benchmark -214.03656151 -214.18426819 0.0 1.0 2.0 -101.4992 Si +test -214.03656151 -214.18426819 0.0 1.0 2.0 -101.4992 Si + Species Species Stress Stress Stress Stress Stress Stress +benchmark Si Si -5.11822 2.28196 2.28196 -4.24644 6.58417 -4.24644 +test Si Si -5.11822 2.28196 2.28196 -4.24644 6.58417 -4.24644 + Total Total d d dEtot/dlogE f f p p s s +benchmark 4.0 4.0 0.0 0.0 -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 +test 4.0 4.0 0.0 0.0 -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename Si-WC-stress-spin.param .param) 2> test.err.141216.inp=Si-WC-stress-spin.param >&2 && mv $(basename Si-WC-stress-spin.param .param).castep test.out.141216.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=Si-WC-stress-spin.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Stress. +Passed. + AbsSpin AbsSpin AbsSpin Charge Charge Energy Energy +benchmark 4.2e-05 1.2e-05 2e-06 0.0 0.0 -213.83143113 -214.03656151 +test 4.2e-05 1.2e-05 2e-06 0.0 0.0 -213.83143113 -214.03656151 + Energy Force Force Force Force Force Force +benchmark -214.18426819 -0.20515 -1.56354 -1.56354 0.20515 1.56354 1.56354 +test -214.18426819 -0.20515 -1.56354 -1.56354 0.20515 1.56354 1.56354 + FreeEnergy FreeEnergy FreeEnergy Identity_Diff Ion Ion +benchmark -213.83143113 -214.03656151 -214.18426819 0.0 1.0 2.0 +test -213.83143113 -214.03656151 -214.18426819 0.0 1.0 2.0 + PS_Energy Pseudo Species Species Spin Spin Spin Spin Spin Stress +benchmark -101.4992 Si Si Si -0.0 0.0 -0.0 0.0 0.0 -5.11822 +test -101.4992 Si Si Si -0.0 0.0 -0.0 0.0 0.0 -5.11822 + Stress Stress Stress Stress Stress Total Total d d +benchmark 2.28196 2.28196 -4.24645 6.58417 -4.24645 4.0 4.0 0.0 0.0 +test 2.28196 2.28196 -4.24645 6.58417 -4.24645 4.0 4.0 0.0 0.0 + dEtot/dlogE f f p p s s +benchmark -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 +test -3.89051 0.0 0.0 2.71 2.71 1.29 1.29 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H_up_PBE.param .param) 2> test.err.141216.inp=H_up_PBE.param >&2 && mv $(basename H_up_PBE.param .param).castep test.out.141216.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 +test 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.3901 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.3901 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H_up_HSE.param .param) 2> test.err.141216.inp=H_up_HSE.param >&2 && mv $(basename H_up_HSE.param .param).castep test.out.141216.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 +test 1.0 -0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H_down_sX.param .param) 2> test.err.141216.inp=H_down_sX.param >&2 && mv $(basename H_down_sX.param .param).castep test.out.141216.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 +test 1.0 -0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H_up_sX.param .param) 2> test.err.141216.inp=H_up_sX.param >&2 && mv $(basename H_up_sX.param .param).castep test.out.141216.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_up_sX.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 +test 1.0 0.0 -13.22287018 0.0 0.0 0.0 -13.22287018 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H 1.0 1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H_down_HSE.param .param) 2> test.err.141216.inp=H_down_HSE.param >&2 && mv $(basename H_down_HSE.param .param).castep test.out.141216.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_HSE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 +test 1.0 0.0 -13.56238367 0.0 0.0 0.0 -13.56238367 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.0442 H H -1.0 -1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +Running test using /usr/local/packages/apps/castep/16.11/intel-15.0.7/castep.serial $(basename H_down_PBE.param .param) 2> test.err.141216.inp=H_down_PBE.param >&2 && mv $(basename H_down_PBE.param .param).castep test.out.141216.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum + +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl benchmark.out.7.1.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Analysing output using /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/../bin/extract_results.pl test.out.141216.inp=H_down_PBE.param in /data/$USER/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Test/XC/XC-Vacuum. +Passed. + AbsSpin Charge Energy Force Force Force FreeEnergy +benchmark 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 +test 1.0 0.0 -13.58632749 0.0 0.0 0.0 -13.58632749 + Identity_Diff Ion PS_Energy Pseudo Species Spin Spin Total d f p +benchmark 0.0 1.0 -12.3901 H H -1.0 -1.0 1.0 0.0 0.0 0.0 +test 0.0 1.0 -12.3901 H H -1.0 -1.0 1.0 0.0 0.0 0.0 + s +benchmark 1.0 +test 1.0 + +All done. 416 out of 416 tests passed. +Wed 14 Dec 15:30:44 GMT 2016 diff --git a/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.log b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.log new file mode 100644 index 000000000..cbdb6e38c --- /dev/null +++ b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.log @@ -0,0 +1,964 @@ +/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11 ~/repos/sheffield_hpc_tmp/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7 +make -C "obj/linux_x86_64_ifort15" ARCH=linux_x86_64_ifort15 castep +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/bin/mkdepf90.pl -src buildinfo.f90 -depdir dependencies/ +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +No need to recompile hartree.o, hartree.mod +No need to recompile locps.o, locps.mod +No need to recompile locpot.o, locpot.mod +No need to recompile magres_utils.o, magres_utils.mod +No need to recompile secondd.o, secondd.mod +No need to recompile tddft.o, tddft.mod +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/firstd.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/electronic.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/bs.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback buildinfo.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/raman.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/phonon.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/efield.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/elnes.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/md_pathint.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/pair_pot.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/md.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/geometry.f90 +No need to recompile paw_recon.o, paw_recon.mod +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_efg.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_hyperfine.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_jcoupling.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_nmr.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/optics.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/spectral.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/thermodynamics.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch_utils.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch_algor.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/castep.f90 +ar rv libutility.a buildinfo.o +r - buildinfo.o +ranlib libutility.a +ar rv libfunctional.a bs.o efield.o electronic.o elnes.o firstd.o geometry.o hartree.o locpot.o locps.o magres.o magres_utils.o magres_nmr.o magres_efg.o magres_hyperfine.o magres_jcoupling.o md.o md_pathint.o optics.o pair_pot.o paw_recon.o phonon.o raman.o secondd.o spectral.o tddft.o thermodynamics.o tssearch.o tssearch_algor.o tssearch_utils.o +r - bs.o +r - efield.o +r - electronic.o +r - elnes.o +r - firstd.o +r - geometry.o +r - hartree.o +r - locpot.o +r - locps.o +r - magres.o +r - magres_utils.o +r - magres_nmr.o +r - magres_efg.o +r - magres_hyperfine.o +r - magres_jcoupling.o +r - md.o +r - md_pathint.o +r - optics.o +r - pair_pot.o +r - paw_recon.o +r - phonon.o +r - raman.o +r - secondd.o +r - spectral.o +r - tddft.o +r - thermodynamics.o +r - tssearch.o +r - tssearch_algor.o +r - tssearch_utils.o +ranlib libfunctional.a +ifort -o castep.serial -O1 -g -traceback -static-intel -openmp castep.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +make -C "obj/linux_x86_64_ifort15" ARCH=linux_x86_64_ifort15 tools +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/efield.f90 +No need to recompile magres_efg.o, magres_efg.mod +No need to recompile magres.o, magres.mod +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch.f90 +ar rv libfunctional.a efield.o magres.o magres_efg.o tssearch.o +r - efield.o +r - magres.o +r - magres_efg.o +r - tssearch.o +ranlib libfunctional.a +ifort -o bands2dos -O1 -g -traceback -static-intel -openmp bands2dos.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Tools/bs_sc2pc.f90 +ifort -o bs_sc2pc -O1 -g -traceback -static-intel -openmp bs_sc2pc.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o castep2casino -O1 -g -traceback -static-intel -openmp castep2casino.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o castep2cif -O1 -g -traceback -static-intel -openmp castep2cif.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +No need to recompile castep2cube.o, castep2cube_mod.mod +ifort -o castep2cube -O1 -g -traceback -static-intel -openmp castep2cube.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o cube_tools.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Tools/castep2ngwst.f90 +ifort -o castep2ngwst -O1 -g -traceback -static-intel -openmp castep2ngwst.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o castep2w90 -O1 -g -traceback -static-intel -openmp castep2w90.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o cellmerge -O1 -g -traceback -static-intel -openmp cellmerge.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o charge2d -O1 -g -traceback -static-intel -openmp charge2d.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o geom2xtl -O1 -g -traceback -static-intel -openmp geom2xtl.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o geom2xyz -O1 -g -traceback -static-intel -openmp geom2xyz.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o md2xyz -O1 -g -traceback -static-intel -openmp md2xyz.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o mode_follow -O1 -g -traceback -static-intel -openmp mode_follow.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o orbitals2bands -O1 -g -traceback -static-intel -openmp orbitals2bands.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o phonon_kpoints -O1 -g -traceback -static-intel -openmp phonon_kpoints.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Tools/phonons.f90 +ifort -o phonons -O1 -g -traceback -static-intel -openmp phonons.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +No need to recompile pot1d.o +ifort -o pot1d -O1 -g -traceback -static-intel -openmp pot1d.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +ifort -o symmetry_snap -O1 -g -traceback -static-intel -openmp symmetry_snap.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +make -C "Utilities" ARCH=linux_x86_64_ifort15 all +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities' +if [ -d obj/linux_x86_64_ifort15 ]; then mv obj/linux_x86_64_ifort15 obj/linux_x86_64_ifort15.bak; fi +mkdir obj/linux_x86_64_ifort15 +touch obj/linux_x86_64_ifort15/exists +for d in mdtep cube_tools optados/src ; do \ + make -C obj/linux_x86_64_ifort15 -f ../../$d/Makefile VPATH=../../$d; \ +done +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -c -o MD_Constants.o ../../mdtep/MD_Constants.f90 +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -c -o Global.o ../../mdtep/Global.f90 +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -c -o Utility.o ../../mdtep/Utility.f90 +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -c -o MD_IO.o ../../mdtep/MD_IO.f90 +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -c -o analyse.o ../../mdtep/analyse.f90 +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -c -o Main.o ../../mdtep/Main.f90 +ifort -o mdtep MD_Constants.o Global.o Utility.o MD_IO.o analyse.o Main.o -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../cube_tools/cube_tools.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../cube_tools/cube_to_xsf.f90 +ifort -o cube_to_xsf -O1 -g -traceback -static-intel -openmp cube_to_xsf.o cube_tools.o +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../cube_tools/cube_add.f90 +ifort -o cube_add -O1 -g -traceback -static-intel -openmp cube_add.o cube_tools.o +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../cube_tools/cube_subtract.f90 +ifort -o cube_subtract -O1 -g -traceback -static-intel -openmp cube_subtract.o cube_tools.o +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../cube_tools/cube_info.f90 +ifort -o cube_info -O1 -g -traceback -static-intel -openmp cube_info.o cube_tools.o +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/constants.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/comms.F90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/io.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/algorithms.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/cell.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/parameters.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/electronic.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/dos_utils.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/xmgrace_utils.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/core.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/dos.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/jdos_utils.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/jdos.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/optics.f90 +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/pdos.F90 +ifort -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../optados/src/optados.f90 algorithms.o cell.o comms.o constants.o core.o dos.o dos_utils.o electronic.o io.o jdos.o jdos_utils.o optics.o parameters.o pdos.o xmgrace_utils.o -o optados +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities' +make -C "obj/linux_x86_64_ifort15" install-castep +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +ifort -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/castep.f90 +ifort -o castep.serial -O1 -g -traceback -static-intel -openmp castep.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +/bin/cp castep.serial "/usr/local/packages/apps/castep/16.11/intel-15.0.7/"/ +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +make -C "obj/linux_x86_64_ifort15" install-tools +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +/bin/cp bands2dos bs_sc2pc castep2casino castep2cif castep2cube castep2ngwst castep2w90 cellmerge charge2d geom2xtl geom2xyz md2xyz mode_follow orbitals2bands phonon_kpoints phonons pot1d symmetry_snap "/usr/local/packages/apps/castep/16.11/intel-15.0.7/"/ +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/obj/linux_x86_64_ifort15' +make -C Utilities install +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities' +for d in mdtep cube_tools optados/src ; do \ + make -C obj/linux_x86_64_ifort15 -f ../../$d/Makefile VPATH=../../$d; \ +done +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: `mdtep' is up to date. +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Nothing to be done for `all'. +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Nothing to be done for `all'. +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +for d in mdtep cube_tools optados/src ; do \ + make -C obj/linux_x86_64_ifort15 -f ../../$d/Makefile VPATH=../../$d install; \ +done +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +/bin/cp mdtep "/usr/local/packages/apps/castep/16.11/intel-15.0.7/" +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +cp cube_to_xsf cube_add cube_subtract cube_info "/usr/local/packages/apps/castep/16.11/intel-15.0.7/" +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +cp optados /usr/local/packages/apps/castep/16.11/intel-15.0.7/ +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +for d in scripts cteprouts cif2cell CASTEPconv elastic_constants ; do \ + make -C $d install; \ +done +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/scripts' +/bin/cp awk_elf_to_xsf dispersion.pl dos.pl perl_md.pl perl_pimd.pl pimerge.pl "/usr/local/packages/apps/castep/16.11/intel-15.0.7/" +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/scripts' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/cteprouts' +/bin/cp ceteprouts.pm castep2cell castep2cssr castep2pdb castep2shak castep2shx castep2xsf castep2xtl castep2xyz cell2cell cell2pdb cell2sgroup cell2shx cell2xsf cell2xtl cell2xyz cssr2cell cssr2gulp den2grd den2xplor den2xsf geom2dcd geom2pdbseq geom2xsf geom2xyz.pl pdb2cell pdb2pdb pdb2shak pdb2shx pdb2xtl phonon2xyz shx2cell vasp2cell vasp2pdb xtl2cell xtl2cssr xtl2pdb xtl2sgroup xtl2shx "/usr/local/packages/apps/castep/16.11/intel-15.0.7/" +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/cteprouts' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/cif2cell' +python setup.py install --install-scripts="/usr/local/packages/apps/castep/16.11/intel-15.0.7/" --install-lib="/usr/local/packages/apps/castep/16.11/intel-15.0.7/" --install-data="/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11" +PyCifRW not found. Installing relevant modules. +running install +running build +running build_py +creating build +creating build/lib +copying CifFile.py -> build/lib +copying StarFile.py -> build/lib +copying YappsStarParser_1_0.py -> build/lib +copying YappsStarParser_1_1.py -> build/lib +copying YappsStarParser_DDLm.py -> build/lib +copying yapps3_compiled_rt.py -> build/lib +copying utils.py -> build/lib +copying uctools.py -> build/lib +copying spacegroupdata.py -> build/lib +copying elementdata.py -> build/lib +copying ESPInterfaces.py -> build/lib +running build_scripts +creating build/scripts-2.7 +copying and adjusting cif2cell -> build/scripts-2.7 +changing mode of build/scripts-2.7/cif2cell from 644 to 755 +running install_lib +copying build/lib/CifFile.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +copying build/lib/StarFile.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +copying build/lib/YappsStarParser_1_0.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +copying build/lib/YappsStarParser_1_1.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +copying build/lib/YappsStarParser_DDLm.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +copying build/lib/yapps3_compiled_rt.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +byte-compiling /usr/local/packages/apps/castep/16.11/intel-15.0.7/CifFile.py to CifFile.pyc +byte-compiling /usr/local/packages/apps/castep/16.11/intel-15.0.7/StarFile.py to StarFile.pyc +byte-compiling /usr/local/packages/apps/castep/16.11/intel-15.0.7/YappsStarParser_1_0.py to YappsStarParser_1_0.pyc +byte-compiling /usr/local/packages/apps/castep/16.11/intel-15.0.7/YappsStarParser_1_1.py to YappsStarParser_1_1.pyc +byte-compiling /usr/local/packages/apps/castep/16.11/intel-15.0.7/YappsStarParser_DDLm.py to YappsStarParser_DDLm.pyc +byte-compiling /usr/local/packages/apps/castep/16.11/intel-15.0.7/yapps3_compiled_rt.py to yapps3_compiled_rt.pyc +running install_scripts +copying build/scripts-2.7/cif2cell -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +changing mode of /usr/local/packages/apps/castep/16.11/intel-15.0.7/cif2cell to 755 +running install_data +creating /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell +copying LICENSE -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell +copying HOWTOCITE -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell +creating /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/BaTiO3_orthorhombic.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/SiC.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/alpha-Mn.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/LSMO.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/Ni20Mn3P6.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/FeAs.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/BaTiO3_cubic.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/b-Pu.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/gamma-Pu.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +copying cifs/Si.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs +creating /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/K.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Be.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Sn-beta.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pt.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pu-epsilon.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Th.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Gd.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Cu.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Mo.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/P.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ac.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Dy.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pu-gamma.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ra.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Nb.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pb.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Sr.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/In.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Li.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Se.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Cm.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ti.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Er.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Eu.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Mg.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Tl.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Cr.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Tc2.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Sm.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Hg.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Na.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Bi.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Rh.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Lu.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/C.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Y.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/V.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pu-alpha.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/La.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Yb.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Hf.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Cd.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Rb.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ta.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Tm.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ho.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Al.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Cs.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Tc.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Sc.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Te.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ce-gamma.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ag.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Fe.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ge.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Sn-alpha.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ca.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Np.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/W.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ga.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ir.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Co.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/S.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pu-delta.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Am.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ni.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Bk.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pa.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Os.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/I.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/As.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pd.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Nd.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Re.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ba.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/diamond.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/B.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Pr.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Sb.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Ru.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Po.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Mn.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Br.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Au.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Zn.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Tb.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/U.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Zr.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/Si.cif -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +copying cifs/periodic_table/README -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/sample_cifs/periodic_table +creating /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/docs +copying docs/cif2cell.pdf -> /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/lib/cif2cell/docs +running install_egg_info +Removing /usr/local/packages/apps/castep/16.11/intel-15.0.7/cif2cell-1.2.7-py2.7.egg-info +Writing /usr/local/packages/apps/castep/16.11/intel-15.0.7/cif2cell-1.2.7-py2.7.egg-info +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/cif2cell' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/CASTEPconv' +python setup.py install --install-scripts="/usr/local/packages/apps/castep/16.11/intel-15.0.7/" --install-lib="/usr/local/packages/apps/castep/16.11/intel-15.0.7/" --install-data="/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11" +running install +running build +running build_py +creating build +creating build/lib +creating build/lib/cconv +copying cconv/units.py -> build/lib/cconv +copying cconv/io_freeform.py -> build/lib/cconv +copying cconv/__init__.py -> build/lib/cconv +copying cconv/graphs.py -> build/lib/cconv +running build_scripts +creating build/scripts-2.7 +copying and adjusting castepconv.py -> build/scripts-2.7 +changing mode of build/scripts-2.7/castepconv.py from 644 to 755 +running install_lib +running install_scripts +copying build/scripts-2.7/castepconv.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +changing mode of /usr/local/packages/apps/castep/16.11/intel-15.0.7/castepconv.py to 755 +running install_egg_info +Removing /usr/local/packages/apps/castep/16.11/intel-15.0.7/castepconv-1.0-py2.7.egg-info +Writing /usr/local/packages/apps/castep/16.11/intel-15.0.7/castepconv-1.0-py2.7.egg-info +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/CASTEPconv' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/elastic_constants' +python setup.py install --install-scripts="/usr/local/packages/apps/castep/16.11/intel-15.0.7/" --install-lib="/usr/local/packages/apps/castep/16.11/intel-15.0.7/" --install-data="/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11" +running install +running build +running build_py +creating build +creating build/lib +copying CijUtil.py -> build/lib +copying castep.py -> build/lib +copying rotCij.py -> build/lib +copying rotate_Albite.py -> build/lib +copying test-CijUtil.py -> build/lib +running build_scripts +creating build/scripts-2.7 +copying and adjusting generate_strain.py -> build/scripts-2.7 +copying and adjusting elastics.py -> build/scripts-2.7 +changing mode of build/scripts-2.7/generate_strain.py from 644 to 755 +changing mode of build/scripts-2.7/elastics.py from 644 to 755 +running install_lib +running install_scripts +copying build/scripts-2.7/generate_strain.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +copying build/scripts-2.7/elastics.py -> /usr/local/packages/apps/castep/16.11/intel-15.0.7 +changing mode of /usr/local/packages/apps/castep/16.11/intel-15.0.7/generate_strain.py to 755 +changing mode of /usr/local/packages/apps/castep/16.11/intel-15.0.7/elastics.py to 755 +running install_egg_info +Removing /usr/local/packages/apps/castep/16.11/intel-15.0.7/elasticconstants-1.0-py2.7.egg-info +Writing /usr/local/packages/apps/castep/16.11/intel-15.0.7/elasticconstants-1.0-py2.7.egg-info +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities/elastic_constants' +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11/Utilities' +make: Nothing to be done for `install-tools'. +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11 /data/$USER/sharc/castep/16.11/intel-15.0.7/serial/CASTEP-16.11 ~/repos/sheffield_hpc_tmp/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7 +rm -f *~ +make -C obj/linux_x86_64_ifort15 ARCH=linux_x86_64_ifort15 clean +make -C Utilities clean +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Utilities' +for d in mdtep cube_tools optados/src ; do \ + make -C obj/linux_x86_64_ifort15 -f ../../$d/Makefile clean; \ +done +make: Entering an unknown directory +make: Leaving an unknown directory +make: Entering an unknown directory +make: Leaving an unknown directory +make: Entering an unknown directory +make: Leaving an unknown directory +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Utilities' +make -C Spec clean +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Spec' +/bin/rm -f *.aux *.log *.lot *.lof *.toc *.dvi *.bak *~ +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Spec' +make -C Doc clean +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Doc' +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Doc' +if [ -d obj/linux_x86_64_ifort15 ]; then mv obj/linux_x86_64_ifort15 obj/linux_x86_64_ifort15.bak; fi +mkdir obj/linux_x86_64_ifort15 obj/linux_x86_64_ifort15/dependencies obj/linux_x86_64_ifort15/spglib obj/linux_x86_64_ifort15/libxc obj/linux_x86_64_ifort15/python +cp obj/Makefile obj/linux_x86_64_ifort15 +cp obj/Makefile.python obj/linux_x86_64_ifort15/python/Makefile +if [ -f Source/Utility/buildinfo.f90 ]; then cp Source/Utility/buildinfo.f90 obj/linux_x86_64_ifort15 ; fi +if [ linux_x86_64_ifort15 = linux_x86_64_ifort15 -o ! -f obj/linux_x86_64_ifort15.mk ]; then cp obj/platforms/linux_x86_64_ifort15.mk obj/linux_x86_64_ifort15.mk; fi +touch obj/linux_x86_64_ifort15/exists +*********************************************************************************** +Please enter directory where mkl10 LAPACK and BLAS libraries are kept: + Hit the "return" key if these are in the default linker path. + The value you enter will be stored and used in future compiles. + Delete file obj/linux_x86_64_ifort15/mathlibdir.mkl10 to remove saved value. +*********************************************************************************** +Please enter directory where mkl FFT libraries are kept: + Hit the "return" key if these are in the default linker path. + The value you enter will be stored and used in future compiles. + Delete file obj/linux_x86_64_ifort15/fftlibdir.mkl to remove saved value. +cd obj/linux_x86_64_ifort15/spglib && ../../../LibSource/spglib-1.7.4/configure FC=ifort CC=gcc CFLAGS=-fPIC --enable-shared=no --libdir=/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15 +checking for a BSD-compatible install... /bin/install -c +checking whether build environment is sane... yes +checking for a thread-safe mkdir -p... /bin/mkdir -p +checking for gawk... gawk +checking whether make sets $(MAKE)... yes +checking whether make supports nested variables... yes +checking for gcc... gcc +checking whether the C compiler works... yes +checking for C compiler default output file name... a.out +checking for suffix of executables... +checking whether we are cross compiling... no +checking for suffix of object files... o +checking whether we are using the GNU C compiler... yes +checking whether gcc accepts -g... yes +checking for gcc option to accept ISO C89... none needed +checking for style of include used by make... GNU +checking dependency style of gcc... gcc3 +checking whether gcc and cc understand -c and -o together... yes +checking build system type... x86_64-unknown-linux-gnu +checking host system type... x86_64-unknown-linux-gnu +checking how to print strings... printf +checking for a sed that does not truncate output... /bin/sed +checking for grep that handles long lines and -e... /bin/grep +checking for egrep... /bin/grep -E +checking for fgrep... /bin/grep -F +checking for ld used by gcc... /bin/ld +checking if the linker (/bin/ld) is GNU ld... yes +checking for BSD- or MS-compatible name lister (nm)... /bin/nm -B +checking the name lister (/bin/nm -B) interface... BSD nm +checking whether ln -s works... yes +checking the maximum length of command line arguments... 3458764513820540925 +checking how to convert x86_64-unknown-linux-gnu file names to x86_64-unknown-linux-gnu format... func_convert_file_noop +checking how to convert x86_64-unknown-linux-gnu file names to toolchain format... func_convert_file_noop +checking for /bin/ld option to reload object files... -r +checking for objdump... objdump +checking how to recognize dependent libraries... pass_all +checking for dlltool... no +checking how to associate runtime and link libraries... printf %s\n +checking for ar... ar +checking for archiver @FILE support... @ +checking for strip... strip +checking for ranlib... ranlib +checking command to parse /bin/nm -B output from gcc object... ok +checking for sysroot... no +checking for a working dd... /bin/dd +checking how to truncate binary pipes... /bin/dd bs=4096 count=1 +checking for mt... no +checking if : is a manifest tool... no +checking how to run the C preprocessor... gcc -E +checking for ANSI C header files... yes +checking for sys/types.h... yes +checking for sys/stat.h... yes +checking for stdlib.h... yes +checking for string.h... yes +checking for memory.h... yes +checking for strings.h... yes +checking for inttypes.h... yes +checking for stdint.h... yes +checking for unistd.h... yes +checking for dlfcn.h... yes +checking for objdir... .libs +checking if gcc supports -fno-rtti -fno-exceptions... no +checking for gcc option to produce PIC... -fPIC -DPIC +checking if gcc PIC flag -fPIC -DPIC works... yes +checking if gcc static flag -static works... no +checking if gcc supports -c -o file.o... yes +checking if gcc supports -c -o file.o... (cached) yes +checking whether the gcc linker (/bin/ld -m elf_x86_64) supports shared libraries... yes +checking dynamic linker characteristics... GNU/Linux ld.so +checking how to hardcode library paths into programs... immediate +checking whether stripping libraries is possible... yes +checking if libtool supports shared libraries... yes +checking whether to build shared libraries... no +checking whether to build static libraries... yes +checking whether to enable maintainer-specific portions of Makefiles... no +checking for sqrt... no +checking for ANSI C header files... (cached) yes +checking for stdlib.h... (cached) yes +checking for string.h... (cached) yes +checking math.h usability... yes +checking math.h presence... yes +checking for math.h... yes +checking for an ANSI C-conforming const... yes +checking for stdlib.h... (cached) yes +checking for GNU libc compatible malloc... yes +checking that generated files are newer than configure... done +configure: creating ./config.status +config.status: creating Makefile +config.status: creating src/Makefile +config.status: creating config.h +config.status: executing depfiles commands +config.status: executing libtool commands +make -C obj/linux_x86_64_ifort15/spglib install-exec +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/spglib' +Making install-exec in src +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/spglib/src' +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT cell.lo -MD -MP -MF .deps/cell.Tpo -c -o cell.lo ../../../../LibSource/spglib-1.7.4/src/cell.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. 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hall_symbol.lo -MD -MP -MF .deps/hall_symbol.Tpo -c ../../../../LibSource/spglib-1.7.4/src/hall_symbol.c -o hall_symbol.o +mv -f .deps/hall_symbol.Tpo .deps/hall_symbol.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT kpoint.lo -MD -MP -MF .deps/kpoint.Tpo -c -o kpoint.lo ../../../../LibSource/spglib-1.7.4/src/kpoint.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT kpoint.lo -MD -MP -MF .deps/kpoint.Tpo -c ../../../../LibSource/spglib-1.7.4/src/kpoint.c -o kpoint.o +mv -f .deps/kpoint.Tpo .deps/kpoint.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT lattice.lo -MD -MP -MF .deps/lattice.Tpo -c -o lattice.lo ../../../../LibSource/spglib-1.7.4/src/lattice.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT lattice.lo -MD -MP -MF .deps/lattice.Tpo -c ../../../../LibSource/spglib-1.7.4/src/lattice.c -o lattice.o +mv -f .deps/lattice.Tpo .deps/lattice.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT mathfunc.lo -MD -MP -MF .deps/mathfunc.Tpo -c -o mathfunc.lo ../../../../LibSource/spglib-1.7.4/src/mathfunc.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT mathfunc.lo -MD -MP -MF .deps/mathfunc.Tpo -c ../../../../LibSource/spglib-1.7.4/src/mathfunc.c -o mathfunc.o +mv -f .deps/mathfunc.Tpo .deps/mathfunc.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT niggli.lo -MD -MP -MF .deps/niggli.Tpo -c -o niggli.lo ../../../../LibSource/spglib-1.7.4/src/niggli.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT niggli.lo -MD -MP -MF .deps/niggli.Tpo -c ../../../../LibSource/spglib-1.7.4/src/niggli.c -o niggli.o +mv -f .deps/niggli.Tpo .deps/niggli.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT pointgroup.lo -MD -MP -MF .deps/pointgroup.Tpo -c -o pointgroup.lo ../../../../LibSource/spglib-1.7.4/src/pointgroup.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT pointgroup.lo -MD -MP -MF .deps/pointgroup.Tpo -c ../../../../LibSource/spglib-1.7.4/src/pointgroup.c -o pointgroup.o +mv -f .deps/pointgroup.Tpo .deps/pointgroup.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT primitive.lo -MD -MP -MF .deps/primitive.Tpo -c -o primitive.lo ../../../../LibSource/spglib-1.7.4/src/primitive.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT primitive.lo -MD -MP -MF .deps/primitive.Tpo -c ../../../../LibSource/spglib-1.7.4/src/primitive.c -o primitive.o +mv -f .deps/primitive.Tpo .deps/primitive.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT refinement.lo -MD -MP -MF .deps/refinement.Tpo -c -o refinement.lo ../../../../LibSource/spglib-1.7.4/src/refinement.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT refinement.lo -MD -MP -MF .deps/refinement.Tpo -c ../../../../LibSource/spglib-1.7.4/src/refinement.c -o refinement.o +mv -f .deps/refinement.Tpo .deps/refinement.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT site_symmetry.lo -MD -MP -MF .deps/site_symmetry.Tpo -c -o site_symmetry.lo ../../../../LibSource/spglib-1.7.4/src/site_symmetry.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT site_symmetry.lo -MD -MP -MF .deps/site_symmetry.Tpo -c ../../../../LibSource/spglib-1.7.4/src/site_symmetry.c -o site_symmetry.o +mv -f .deps/site_symmetry.Tpo .deps/site_symmetry.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT sitesym_database.lo -MD -MP -MF .deps/sitesym_database.Tpo -c -o sitesym_database.lo ../../../../LibSource/spglib-1.7.4/src/sitesym_database.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT sitesym_database.lo -MD -MP -MF .deps/sitesym_database.Tpo -c ../../../../LibSource/spglib-1.7.4/src/sitesym_database.c -o sitesym_database.o +mv -f .deps/sitesym_database.Tpo .deps/sitesym_database.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spacegroup.lo -MD -MP -MF .deps/spacegroup.Tpo -c -o spacegroup.lo ../../../../LibSource/spglib-1.7.4/src/spacegroup.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spacegroup.lo -MD -MP -MF .deps/spacegroup.Tpo -c ../../../../LibSource/spglib-1.7.4/src/spacegroup.c -o spacegroup.o +mv -f .deps/spacegroup.Tpo .deps/spacegroup.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spg_database.lo -MD -MP -MF .deps/spg_database.Tpo -c -o spg_database.lo ../../../../LibSource/spglib-1.7.4/src/spg_database.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spg_database.lo -MD -MP -MF .deps/spg_database.Tpo -c ../../../../LibSource/spglib-1.7.4/src/spg_database.c -o spg_database.o +mv -f .deps/spg_database.Tpo .deps/spg_database.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spglib.lo -MD -MP -MF .deps/spglib.Tpo -c -o spglib.lo ../../../../LibSource/spglib-1.7.4/src/spglib.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spglib.lo -MD -MP -MF .deps/spglib.Tpo -c ../../../../LibSource/spglib-1.7.4/src/spglib.c -o spglib.o +mv -f .deps/spglib.Tpo .deps/spglib.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spglib_f.lo -MD -MP -MF .deps/spglib_f.Tpo -c -o spglib_f.lo ../../../../LibSource/spglib-1.7.4/src/spglib_f.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spglib_f.lo -MD -MP -MF .deps/spglib_f.Tpo -c ../../../../LibSource/spglib-1.7.4/src/spglib_f.c -o spglib_f.o +mv -f .deps/spglib_f.Tpo .deps/spglib_f.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spin.lo -MD -MP -MF .deps/spin.Tpo -c -o spin.lo ../../../../LibSource/spglib-1.7.4/src/spin.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT spin.lo -MD -MP -MF .deps/spin.Tpo -c ../../../../LibSource/spglib-1.7.4/src/spin.c -o spin.o +mv -f .deps/spin.Tpo .deps/spin.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT symmetry.lo -MD -MP -MF .deps/symmetry.Tpo -c -o symmetry.lo ../../../../LibSource/spglib-1.7.4/src/symmetry.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT symmetry.lo -MD -MP -MF .deps/symmetry.Tpo -c ../../../../LibSource/spglib-1.7.4/src/symmetry.c -o symmetry.o +mv -f .deps/symmetry.Tpo .deps/symmetry.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT tetrahedron_method.lo -MD -MP -MF .deps/tetrahedron_method.Tpo -c -o tetrahedron_method.lo ../../../../LibSource/spglib-1.7.4/src/tetrahedron_method.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT tetrahedron_method.lo -MD -MP -MF .deps/tetrahedron_method.Tpo -c ../../../../LibSource/spglib-1.7.4/src/tetrahedron_method.c -o tetrahedron_method.o +mv -f .deps/tetrahedron_method.Tpo .deps/tetrahedron_method.Plo +/bin/sh ../libtool --tag=CC --mode=compile gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT triplet_kpoint.lo -MD -MP -MF .deps/triplet_kpoint.Tpo -c -o triplet_kpoint.lo ../../../../LibSource/spglib-1.7.4/src/triplet_kpoint.c +libtool: compile: gcc -DHAVE_CONFIG_H -I. -I../../../../LibSource/spglib-1.7.4/src -I.. -fPIC -MT triplet_kpoint.lo -MD -MP -MF .deps/triplet_kpoint.Tpo -c ../../../../LibSource/spglib-1.7.4/src/triplet_kpoint.c -o triplet_kpoint.o +mv -f .deps/triplet_kpoint.Tpo .deps/triplet_kpoint.Plo +/bin/sh ../libtool --tag=CC --mode=link gcc -fPIC -o libsymspg.la -rpath /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15 cell.lo debug.lo hall_symbol.lo kpoint.lo lattice.lo mathfunc.lo niggli.lo pointgroup.lo primitive.lo refinement.lo site_symmetry.lo sitesym_database.lo spacegroup.lo spg_database.lo spglib.lo spglib_f.lo spin.lo symmetry.lo tetrahedron_method.lo triplet_kpoint.lo -lm +libtool: link: ar cru .libs/libsymspg.a cell.o debug.o hall_symbol.o kpoint.o lattice.o mathfunc.o niggli.o pointgroup.o primitive.o refinement.o site_symmetry.o sitesym_database.o spacegroup.o spg_database.o spglib.o spglib_f.o spin.o symmetry.o tetrahedron_method.o triplet_kpoint.o +libtool: link: ranlib .libs/libsymspg.a +libtool: link: ( cd ".libs" && rm -f "libsymspg.la" && ln -s "../libsymspg.la" "libsymspg.la" ) + /bin/mkdir -p '/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15' + /bin/sh ../libtool --mode=install /bin/install -c libsymspg.la '/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15' +libtool: install: /bin/install -c .libs/libsymspg.lai /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/libsymspg.la +libtool: install: /bin/install -c .libs/libsymspg.a /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/libsymspg.a +libtool: install: chmod 644 /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/libsymspg.a +libtool: install: ranlib /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/libsymspg.a +libtool: finish: PATH="/usr/local/packages/mpi/openmpi/2.0.1/intel-15.0.7/bin:/usr/local/packages/dev/intel-ps-xe-ce/2015.7/binary/composer_xe_2015.7.235/bin/intel64:/usr/local/packages/dev/intel-ps-xe-ce/2015.7/binary/composer_xe_2015.7.235/debugger/gdb/intel64_mic/bin:/usr/local/packages/apps/java/jdk1.8.0_102/binary/bin:/usr/lib/ccache:/home/$USER/bin:/home/$USER/Software/git/bin:/usr/local/scripts/:/usr/lib64/qt-3.3/bin:/usr/local/sge/live/bin/lx-amd64:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/home/$USER/bin:/sbin" ldconfig -n /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15 +---------------------------------------------------------------------- +Libraries have been installed in: + /data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15 + +If you ever happen to want to link against installed libraries +in a given directory, LIBDIR, you must either use libtool, and +specify the full pathname of the library, or use the '-LLIBDIR' +flag during linking and do at least one of the following: + - add LIBDIR to the 'LD_LIBRARY_PATH' environment variable + during execution + - add LIBDIR to the 'LD_RUN_PATH' environment variable + during linking + - use the '-Wl,-rpath -Wl,LIBDIR' linker flag + - have your system administrator add LIBDIR to '/etc/ld.so.conf' + +See any operating system documentation about shared libraries for +more information, such as the ld(1) and ld.so(8) manual pages. +---------------------------------------------------------------------- +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/spglib/src' +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/spglib' +make[2]: Nothing to be done for `install-exec-am'. +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/spglib' +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15/spglib' +MATHLIBS changed from default to mkl10 - must recompile Source/Utility/license.F90 +make -C "obj/linux_x86_64_ifort15" ARCH=linux_x86_64_ifort15 castep +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15' +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/castep.f90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Tools/cube_tools.f90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Test/phonon_symmetry_test.f90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Test/xc_test.f90 -depdir dependencies/ 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../../Source/Utility/fft.mkl.F90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Utility/constants.F90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Utility/comms.mpi.F90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Utility/cml.dummy.F90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Utility/bib.f90 -depdir dependencies/ +/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/bin/mkdepf90.pl -src ../../Source/Utility/algor.F90 -depdir dependencies/ +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15' +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15' +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/constants.F90 +mkdir hidden +touch hidden/mpif.h +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/FreeIPC.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/trace.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/comms.mpi.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/io.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/algor.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback /usr/local/packages/dev/intel-ps-xe-ce/2017.0/binary//compilers_and_libraries_2017.0.098/linux/mkl/include/mkl_dfti.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/fft.mkl.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/cml.dummy.F90 +touch hidden/MS_ModelingLicensePolicy.h +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMKL ../../Source/Utility/license.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/parameters.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/basis_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/bib.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/cell_symmetry.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/spglib_f08.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/cell.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/basis.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/ion_atom.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/soc.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/ion.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/wave.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/density.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/hirshfeld.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/mbd_disp_corr.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/pot.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/nlpot.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/nlxc_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/hubbard.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/model.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/semp_disp_corr.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/dftd.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/dm.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/ewald.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Fundamental/nlxc_basis.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/xc_kernels.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/xc_libxc.stub.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/xc.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/hartree.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/locps.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/locpot.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/nlxc.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/hamiltonian.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/secondd_symmetry.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/secondd.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tddft.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/firstd.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/electronic.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/bs.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback buildinfo.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/raman.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/phonon.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/efield.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/elf.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/elnes.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/geometry_deloc_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/geometry_deloc_algor.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/md_pathint.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/pair_pot.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/plumed_wrapper.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/popn.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/md.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/geometry.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/paw_recon.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_efg.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_gtensor.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_hyperfine.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_jcoupling.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres_nmr.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/magres.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/memory.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/oep.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/optics.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/spectral.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/thermodynamics.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch_algor.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/tssearch.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Functional/wannier.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/castep.f90 +mpicc -c -o FreeIPC_c.o ../../Source/Utility/FreeIPC_c.c +ar rv libutility.a algor.o bib.o cml.dummy.o comms.mpi.o constants.o fft.mkl.o io.o memory.o trace.o buildinfo.o license.o plumed_wrapper.o spglib_f08.o FreeIPC.o FreeIPC_c.o mkl_dfti.o +a - algor.o +a - bib.o +a - cml.dummy.o +a - comms.mpi.o +a - constants.o +a - fft.mkl.o +a - io.o +a - memory.o +a - trace.o +a - buildinfo.o +a - license.o +a - plumed_wrapper.o +a - spglib_f08.o +a - FreeIPC.o +a - FreeIPC_c.o +a - mkl_dfti.o +ranlib libutility.a +ar rv libfundamental.a basis.o basis_utils.o cell.o cell_symmetry.o density.o nlxc_basis.o ion.o soc.o ion_atom.o parameters.o pot.o wave.o +a - basis.o +a - basis_utils.o +a - cell.o +a - cell_symmetry.o +a - density.o +a - nlxc_basis.o +a - ion.o +a - soc.o +a - ion_atom.o +a - parameters.o +a - pot.o +a - wave.o +ranlib libfundamental.a +ar rv libfunctional.a bs.o dftd.o dm.o efield.o electronic.o elf.o elnes.o ewald.o firstd.o geometry.o geometry_deloc_algor.o geometry_deloc_utils.o hamiltonian.o hartree.o hirshfeld.o hubbard.o locpot.o locps.o magres.o magres_utils.o magres_nmr.o magres_efg.o magres_hyperfine.o magres_gtensor.o magres_jcoupling.o mbd_disp_corr.o md.o md_pathint.o model.o nlpot.o nlxc.o nlxc_utils.o oep.o optics.o pair_pot.o paw_recon.o phonon.o popn.o raman.o secondd.o secondd_symmetry.o semp_disp_corr.o spectral.o tddft.o thermodynamics.o tssearch.o tssearch_algor.o tssearch_utils.o xc.o xc_kernels.o wannier.o xc_libxc.stub.o +a - bs.o +a - dftd.o +a - dm.o +a - efield.o +a - electronic.o +a - elf.o +a - elnes.o +a - ewald.o +a - firstd.o +a - geometry.o +a - geometry_deloc_algor.o +a - geometry_deloc_utils.o +a - hamiltonian.o +a - hartree.o +a - hirshfeld.o +a - hubbard.o +a - locpot.o +a - locps.o +a - magres.o +a - magres_utils.o +a - magres_nmr.o +a - magres_efg.o +a - magres_hyperfine.o +a - magres_gtensor.o +a - magres_jcoupling.o +a - mbd_disp_corr.o +a - md.o +a - md_pathint.o +a - model.o +a - nlpot.o +a - nlxc.o +a - nlxc_utils.o +a - oep.o +a - optics.o +a - pair_pot.o +a - paw_recon.o +a - phonon.o +a - popn.o +a - raman.o +a - secondd.o +a - secondd_symmetry.o +a - semp_disp_corr.o +a - spectral.o +a - tddft.o +a - thermodynamics.o +a - tssearch.o +a - tssearch_algor.o +a - tssearch_utils.o +a - xc.o +a - xc_kernels.o +a - wannier.o +a - xc_libxc.stub.o +ranlib libfunctional.a +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback ../../Source/Utility/f90wrap_stub.f90 +mpif90 -o castep.mpi -O1 -g -traceback -shared-intel -openmp castep.o -L. -lfunctional -lfundamental -lutility f90wrap_stub.o -Wl,-Bstatic -mkl=sequential -lsymspg -Wl,-Bdynamic +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/obj/linux_x86_64_ifort15' +make -C "Utilities" ARCH=linux_x86_64_ifort15 all +make[1]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Utilities' +if [ -d obj/linux_x86_64_ifort15 ]; then mv obj/linux_x86_64_ifort15 obj/linux_x86_64_ifort15.bak; fi +mkdir obj/linux_x86_64_ifort15 +touch obj/linux_x86_64_ifort15/exists +for d in optados/src ; do \ + make -C obj/linux_x86_64_ifort15 -f ../../$d/Makefile VPATH=../../$d; \ +done +make[2]: Entering directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/constants.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/comms.F90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/io.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/algorithms.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/cell.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/parameters.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/electronic.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/dos_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/xmgrace_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/core.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/dos.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/jdos_utils.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/jdos.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/optics.f90 +mpif90 -c -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/pdos.F90 +mpif90 -convert big_endian -assume norealloc_lhs -diag-disable 8290 -diag-disable 8291 -openmp -fPIC -O1 -g -traceback -DMPI ../../optados/src/optados.f90 algorithms.o cell.o comms.o constants.o core.o dos.o dos_utils.o electronic.o io.o jdos.o jdos_utils.o optics.o parameters.o pdos.o xmgrace_utils.o -o optados.mpi +make[2]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Utilities/obj/linux_x86_64_ifort15' +make[1]: Leaving directory `/data/$USER/sharc/castep/16.11/intel-15.0.7/parallel/CASTEP-16.11/Utilities' diff --git a/sharc/software/install_scripts/apps/castep/16.11/gcc-5.4/install.sh b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.sh similarity index 81% rename from sharc/software/install_scripts/apps/castep/16.11/gcc-5.4/install.sh rename to sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.sh index 26a37f9ef..8782199e2 100644 --- a/sharc/software/install_scripts/apps/castep/16.11/gcc-5.4/install.sh +++ b/sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.sh @@ -1,5 +1,9 @@ #!/bin/bash # Install CASTEP 16.11 on the ShARC cluster +#$ -N castep_16_11_sharc_build +#$ -m bea +#$ -M w.furnass@sheffield.ac.uk +#$ -j y ############################################################################## # Error handling @@ -19,14 +23,13 @@ trap handle_error ERR ############################################################################## vers="16.11" -compiler="gcc" -compiler_vers="5.4" +compiler="intel" +compiler_vers="15.0.7" tarball_path="/usr/local/media/protected/CASTEP/${vers}/CASTEP-${vers}.tar.gz" base_prefix="/usr/local/packages/apps/castep" prefix="${base_prefix}/${vers}/${compiler}-${compiler_vers}/" -serial_build_dir="/data/$USER/castep/${vers}/${compiler}-${compiler_vers}/serial" -parallel_build_dir="/data/$USER/castep/${vers}/${compiler}-${compiler_vers}/parallel" -workers=16 +serial_build_dir="/data/$USER/sharc/castep/${vers}/${compiler}-${compiler_vers}/serial" +parallel_build_dir="/data/$USER/sharc/castep/${vers}/${compiler}-${compiler_vers}/parallel" ############################################################################## # Create dirs @@ -39,15 +42,16 @@ mkdir -m 2750 -p $prefix # Build and install serial version ############################################################################## -module load dev/${compiler}/${compiler_vers} +module purge +module load dev/${compiler}-compilers/${compiler_vers} module load libs/intel-mkl/2017.0/binary tar -xzf ${tarball_path} -C ${serial_build_dir} pushd ${serial_build_dir}/CASTEP-${vers} -make clean -make -j $workers INSTALL_DIR=$prefix FFT=mkl MATHLIBS=mkl10 -make -j $workers INSTALL_DIR=$prefix FFT=mkl MATHLIBS=mkl10 install install-tools +#make clean +make INSTALL_DIR=$prefix FFT=mkl MATHLIBS=mkl10 +make INSTALL_DIR=$prefix FFT=mkl MATHLIBS=mkl10 install install-tools ############################################################################## # Build and install parallel version @@ -64,7 +68,7 @@ if [[ $compiler == "intel" ]] && [[ $compiler_vers =~ ^15\. ]]; then fi make clean -make -j $workers COMMS_ARCH=mpi FFT=mkl MATHLIBS=mkl10 +make COMMS_ARCH=mpi FFT=mkl MATHLIBS=mkl10 mv ./obj/linux_x86_64_*/castep.mpi $prefix ############################################################################## diff --git a/sharc/software/modulefiles/apps/castep/16.11/gcc-5.4 b/sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7 similarity index 81% rename from sharc/software/modulefiles/apps/castep/16.11/gcc-5.4 rename to sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7 index 2d98dff41..d2a0c5756 100644 --- a/sharc/software/modulefiles/apps/castep/16.11/gcc-5.4 +++ b/sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7 @@ -15,9 +15,9 @@ proc ModulesHelp { } { } module-whatis " Adds `CASTEP-$vers' to your PATH environment" -module load dev/gcc/5.4 +module load dev/intel-compilers/15.0.7 module load libs/intel-mkl/2017.0/binary -set casteppath /usr/local/packages/apps/castep/$vers/gcc-5.4 +set casteppath /usr/local/packages/apps/castep/$vers/intel-15.0.7 prepend-path PATH $casteppath setenv TMPDIR /scratch/ diff --git a/sharc/software/modulefiles/apps/castep/16.11/gcc-5.4-openmpi-2.0.1 b/sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7-openmpi-2.0.1 similarity index 76% rename from sharc/software/modulefiles/apps/castep/16.11/gcc-5.4-openmpi-2.0.1 rename to sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7-openmpi-2.0.1 index aaab3a23f..e8cf45486 100644 --- a/sharc/software/modulefiles/apps/castep/16.11/gcc-5.4-openmpi-2.0.1 +++ b/sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7-openmpi-2.0.1 @@ -15,10 +15,10 @@ proc ModulesHelp { } { } module-whatis " Adds `CASTEP-$vers' to your PATH environment" -module load dev/gcc/5.4 +module load dev/intel-compilers/15.0.7 module load libs/intel-mkl/2017.0/binary -module load mpi/openmpi/2.0.1/gcc-5.4 +module load mpi/openmpi/2.0.1/intel-15.0.7 -set casteppath /usr/local/packages/apps/castep/$vers/gcc-5.4 +set casteppath /usr/local/packages/apps/castep/$vers/intel-15.0.7 prepend-path PATH $casteppath setenv TMPDIR /scratch/