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ShARC + CASTEP: minor fixes to docs
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willfurnass committed Dec 20, 2016
1 parent 80dd8a3 commit c4601a0
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8 changes: 4 additions & 4 deletions sharc/software/apps/CASTEP.rst
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Expand Up @@ -46,7 +46,7 @@ If, instead, you get: ::
-bash: castep.serial: command not found

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.
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

Expand Down Expand Up @@ -125,7 +125,7 @@ The parallel build was compiled using OpenMPI 2.0.1.

Both builds were installed using :download:`this script </sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/install.sh>`.
**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.
to allow for subsequent Testing_ of the parallel build.
~2.2 GB of free space is required.

* :download:`The serial build modulefile </sharc/software/modulefiles/apps/castep/16.11/intel-15.0.7>` was installed as
Expand All @@ -151,7 +151,7 @@ The following script was submitted via ``qsub`` from the ``Test`` subdirectory o

All 416 tests passed. Results can be found in :download:`castep_16_11_serial_sharc_build_tests.log </sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_serial_sharc_build_tests.log>`.
Version 16.11, parallel build
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

The following script was submitted via ``qsub`` from the ``Test`` subdirectory of the build directory: ::

Expand All @@ -163,4 +163,4 @@ The following script was submitted via ``qsub`` from the ``Test`` subdirectory o

../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/intel-15.0.7/castep-parallel-tests-2016-11-23.txt``
All 416 tests passed. Results can be found in :download:`castep_16_11_mpi4_sharc_build_tests.log </sharc/software/install_scripts/apps/castep/16.11/intel-15.0.7/castep_16_11_mpi4_sharc_build_tests.log>`.
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@@ -1,9 +1,5 @@
#!/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
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