add LAMMPS test for ALL and ALL+OBMD

[laraPPr]

Tests:

• ALL
• OBMD
• OBMD+ALL

Sanity check/Validation of output:

• assert_lammps_openmp_treads(),
• self.assert_lammps_processor_grid()
• self.assert_run_s_10000(),
  This is checkin the value of atoms in the output. For lj and rhodo this value was stable but for simmulation.staggered.global this is not. Is this a good value to check? Since this does not seem to vary a lot I added a check that difference has to be under 50. Or maybe we should just drop this for the simmulation?

Loop time of 0.180019 on 8 procs for 10000 steps with 361 atoms

• self.check_number_neighbors(),
  This is checking the value of neighbors in the output. For lj and rhodo this value was stable but for staggered.global this is not. Is this a good value to check?

Neighbor list builds = 3768

• self.assert_inbalence(),
  Need to check columns 13 - 18 (f_5[*]) not sure how yet.
• self.assert_density()
  Need to use ndenprof.py with nden_profile.out but have not figured out how to best do that.

[casparvl]

This one proved hard to test, because it requires custom modules... I'll dump everything that's needed here, in case anyone ever needs to reproduce:

For LAMMPS+OBMD

module load EESSI/2023
module use /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/$EESSI_SOFTWARE_SUBDIR/modules/all

For LAMMPS+ALL

• LAMMPS_ALL-foss-2024a-software-commit.eb, with modified dependencies (adapted from added eb files and patches for LAMMPS+ALL multixscale/dev.eessi.io-lammps-plugin-obmd#7 at commit 4f69a4264e1df12ea2834586f49601648e014b35 ) - see below.
• LAMMPS-22Jul2025_update1_install_lammps_python_package_in_eb_software_module.patch from added eb files and patches for LAMMPS+ALL multixscale/dev.eessi.io-lammps-plugin-obmd#7 at commit 4f69a4264e1df12ea2834586f49601648e014b35
• LAMMPS_stable_22Jul2025_update1-lammps-all_package.patch from added eb files and patches for LAMMPS+ALL multixscale/dev.eessi.io-lammps-plugin-obmd#7 at commit 4f69a4264e1df12ea2834586f49601648e014b35
• Installed using

module load EESSI/2025.06
module load EESSI-extend/2025.06-easybuild
eb LAMMPS_ALL-foss-2024a-software-commit.eb --robot  # To install deps, but fails for LAMMPS itself
eb LAMMPS_ALL-foss-2024a-software-commit.eb --software-commit 26e5f79b4e5aa77b65fc4fbf314b206bf0530b45  # Install LAMMPS itself

LAMMPS_ALL-foss-2024a-software-commit.eb:

# The name of the file references the LAMMPS version where the config is compatible with. It may be compatible with other versions but EasyBuild might fail when applying the patches.
name = 'LAMMPS'
version = '%(software_commit)s'
versionsuffix = '-ALL'

homepage = 'https://www.lammps.org'
description = """LAMMPS is a classical molecular dynamics code, and an acronym
for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
potentials for solid-state materials (metals, semiconductors) and soft matter
(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
used to model atoms or, more generically, as a parallel particle simulator at
the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
parallel using message-passing techniques and a spatial-decomposition of the
simulation domain. The code is designed to be easy to modify or extend with new
functionality.
"""

toolchain = {'name': 'foss', 'version': '2024a'}
toolchainopts = {'openmp': True, 'usempi': True}

# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['%(version)s.tar.gz']
#start_dir = 'code' # subdirectory containing the actual code

patches = [
        'LAMMPS-22Jul2025_update1_install_lammps_python_package_in_eb_software_module.patch',
        'LAMMPS_stable_22Jul2025_update1-lammps-all_package.patch',
]

kokkos = False

builddependencies = [
    ('CMake', '3.29.3'),
    ('pkgconf', '2.2.0'),
    ('archspec', '0.2.5'),
]
dependencies = [
    ('Python', '3.12.3'),
    ('libpng', '1.6.43'),
    ('libjpeg-turbo', '3.0.1'),
    ('netCDF', '4.9.2'),
    ('GSL', '2.8'),
    ('zlib', '1.3.1'),
    ('gzip', '1.13'),
    ('cURL', '8.7.1'),
    ('HDF5', '1.14.5'),
    ('PCRE', '8.45'),
    ('libxml2', '2.12.7'),
    ('FFmpeg', '7.0.2'),
    ('Voro++', '0.4.6'),
    ('kim-api', '2.4.1'),
    ('Eigen', '3.4.0'),
    ('PLUMED', '2.9.3'),
    ('SciPy-bundle', '2024.05'), #, '', ('gcccoreflexiblas', '13.3.0-3.4.4')),
    # VTK package is auto-disabled if this dep is not available
    #('VTK', '9.3.0'),
    # We use a custom build of MDI
    #('MDI', '1.4.29'),
    ('tbb', '2021.13.0'),
]
if ARCH == 'x86_64':
    # TBB and ScaFaCos are an optional dependency when building on Intel arch
    dependencies += [
        ('ScaFaCoS', '1.0.4'),
    ]


parallel = 8
# To use additional custom configuration options, use the 'configopts' easyconfig parameter
# See docs and lammps easyblock for more information.
# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options

# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
# which is claimed to be faster in pure MPI calculations
# configopts  = "-DKokkos_ENABLE_SERIAL=yes "


# packages auto-enabled by easyblock
# 'GPU'    - if cuda package is present and kokkos is disabled
# 'KOKKOS' - if kokkos is enabled (by default)
# 'INTEL'  - if builing on Intel CPU
# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'

# include the following extra packages into the build
general_packages = [
    'ALLPKG',
    'EXTRA-COMPUTE',
    'MOLECULE',
]

# Excluded packages due to requiring additional (non-trivial) deps
# - ADIOS
# - LATTE
# - MESONT (requires very large files downloaded during build)
# - ML-HDNNP (requires N2P2)
# - ML-QUIP
# - MSCG
# - QMMM (setup seems complex)

# remove example atm because MANYBODY is not enabled
# remove example colloid because COLLOID package is not enabled
# remove example dipole because DIPOLE package is not enabled
# remove example hugoniostat because EXTRA-PAIR package is not enabled
# removing example msst bacause SHOCK package is not enabled
# removing example pour because GRANULAR package is not enabled
# removing example voronoi beacuse VORONOI package is not enabled

sanity_check_test_inputs = [
     'balance', 'crack', 'friction', 'indent',
     'melt', 'min', 'nemd', 'obstacle',
]

moduleclass = 'chem'

For LAMMPS+ALL+OBMD:

• LAMMPS_ALL_OBMD-foss-2024a-software-commit.eb, with modified dependencies (adapted from added eb files and patches for ALL+OBMD multixscale/dev.eessi.io-lammps-plugin-obmd#6 at commit fba63640d0a46ac43bfc8baf4b9f832eb0a1c1a4 ) - see below.
• LAMMPS_stable_22Jul2025_update1-lammps-all-obmd_08130e9ea1d391342a16c896a9e1400cc6b1180e_package.patch from added eb files and patches for ALL+OBMD multixscale/dev.eessi.io-lammps-plugin-obmd#6 at commit fba63640d0a46ac43bfc8baf4b9f832eb0a1c1a4
• LAMMPS-22Jul2025_update1_install_lammps_python_package_in_eb_software_module.patch from added eb files and patches for ALL+OBMD multixscale/dev.eessi.io-lammps-plugin-obmd#6 at commit fba63640d0a46ac43bfc8baf4b9f832eb0a1c1a4
• Install using:

module load EESSI/2025.06
module load EESSI-extend/2025.06-easybuild
eb LAMMPS_ALL_OBMD-foss-2024a-software-commit.eb --robot  # To install deps, but fails for LAMMPS itself
eb LAMMPS_ALL_OBMD-foss-2024a-software-commit.eb --software-commit 26e5f79b4e5aa77b65fc4fbf314b206bf0530b45  # Install LAMMPS itself

LAMMPS_ALL_OBMD-foss-2024a-software-commit.eb:

# The name of the file references the LAMMPS version where the config is compatible with. It may be compatible with other versions but EasyBuild might fail when applying the patches.
name = 'LAMMPS'
version = '%(software_commit)s'
versionsuffix = '-ALL_OBMD'

homepage = 'https://www.lammps.org'
description = """LAMMPS is a classical molecular dynamics code, and an acronym
for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
potentials for solid-state materials (metals, semiconductors) and soft matter
(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
used to model atoms or, more generically, as a parallel particle simulator at
the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
parallel using message-passing techniques and a spatial-decomposition of the
simulation domain. The code is designed to be easy to modify or extend with new
functionality.
"""

toolchain = {'name': 'foss', 'version': '2024a'}
toolchainopts = {'openmp': True, 'usempi': True}

# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['%(version)s.tar.gz']
#start_dir = 'code' # subdirectory containing the actual code

patches = [
    'LAMMPS_stable_22Jul2025_update1-lammps-all-obmd_08130e9ea1d391342a16c896a9e1400cc6b1180e_package.patch',
    'LAMMPS-22Jul2025_update1_install_lammps_python_package_in_eb_software_module.patch',
]

kokkos = False

builddependencies = [
    ('CMake', '3.29.3'),
    ('pkgconf', '2.2.0'),
    ('archspec', '0.2.5'),
]
dependencies = [
    ('Python', '3.12.3'),
    ('libpng', '1.6.43'),
    ('libjpeg-turbo', '3.0.1'),
    ('netCDF', '4.9.2'),
    ('GSL', '2.8'),
    ('zlib', '1.3.1'),
    ('gzip', '1.13'),
    ('cURL', '8.7.1'),
    ('HDF5', '1.14.5'),
    ('PCRE', '8.45'),
    ('libxml2', '2.12.7'),
    ('FFmpeg', '7.0.2'),
    ('Voro++', '0.4.6'),
    ('kim-api', '2.4.1'),
    ('Eigen', '3.4.0'),
    ('PLUMED', '2.9.3'),
    ('SciPy-bundle', '2024.05'), #, '', ('gcccoreflexiblas', '13.3.0-3.4.4')),
    # VTK package is auto-disabled if this dep is not available
    #('VTK', '9.3.0'),
    # We use a custom build of MDI
    #('MDI', '1.4.29'),
    ('tbb', '2021.13.0'),
]
if ARCH == 'x86_64':
    # TBB and ScaFaCos are an optional dependency when building on Intel arch
    dependencies += [
        ('ScaFaCoS', '1.0.4'),
    ]


parallel = 8

# To use additional custom configuration options, use the 'configopts' easyconfig parameter
# See docs and lammps easyblock for more information.
# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options

# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
# which is claimed to be faster in pure MPI calculations
# configopts  = "-DKokkos_ENABLE_SERIAL=yes "


# packages auto-enabled by easyblock
# 'GPU'    - if cuda package is present and kokkos is disabled
# 'KOKKOS' - if kokkos is enabled (by default)
# 'INTEL'  - if builing on Intel CPU
# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'

# include the following extra packages into the build
general_packages = [
    'ALLPKG',
    'DPD-BASIC',
    'EXTRA-COMPUTE',
    'EXTRA-DUMP',
    'EXTRA-MOLECULE',
    'KSPACE',
    'MOLECULE',
    'GRANULAR',
    'OBMD',
]

# Excluded packages due to requiring additional (non-trivial) deps
# - ADIOS
# - LATTE
# - MESONT (requires very large files downloaded during build)
# - ML-HDNNP (requires N2P2)
# - ML-QUIP
# - MSCG
# - QMMM (setup seems complex)

# remove example atm because MANYBODY is not enabled
# remove example colloid because COLLOID package is not enabled
# remove example dipole because DIPOLE package is not enabled
# remove example hugoniostat because EXTRA-PAIR package is not enabled
# removing example msst bacause SHOCK package is not enabled
# removing example pour because GRANULAR package is not enabled
# removing example voronoi beacuse VORONOI package is not enabled

sanity_check_test_inputs = [
     'balance', 'crack', 'friction', 'indent',
     'melt', 'min', 'nemd', 'obstacle',
]

moduleclass = 'chem'

[casparvl]

I had to add the following to my .bashrc to make sure all modules (and their dependencies) were available when submitting the job:

module load EESSI/2025.06
module load EESSI-extend/2025.06-easybuild  # Needed to test the locally built LAMMPS+ALL and LAMMPS+ALL+OBMD
module use /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/modules/all/  # Needed to test LAMMPS+OBMD

[casparvl]

For LAMMPS+OBMD

I'm getting ok-ish runs, but occasionally I get a failure with e.g.:

Per MPI rank memory allocation (min/avg/max) = 3.191 | 3.199 | 3.202 Mbytes
   Step          Time          TotEng         PotEng         KinEng          Temp          Press       c_temproi_1
         0   0              31.156024      31.156024      0              0              183.38018      0
       100   0.1464         31.250797      29.803839      1.4469586      0.93524799     179.81815      0.60122592
       200   0.2928         31.194923      29.589252      1.6056707      1.0129263      173.78472      0.6404778
       300   0.4392         30.895629      29.341997      1.5536325      0.96337672     167.90368      0.68671677
       400   0.5856         30.495645      29.030921      1.4647232      0.89750426     164.47949      0.72635049
       500   0.732          30.122004      28.67036       1.4516445      0.88351645     161.17061      0.78302683
ERROR: Lost atoms: original 11499 current 11498
For more information see https://docs.lammps.org/err0008 (src/thermo.cpp:526)

I also got:

[tcn840:317396:0:317396] ib_mlx5_log.c:171  Local QP operation on mlx5_2:1/IB (synd 0x2 vend 0x68 hw_synd 0/31)
[tcn840:317396:0:317396] ib_mlx5_log.c:171  DCI QP 0x18ab6 wqe[1486]: SEND s-e [rqpn 0x1ee7e rlid 821] [inl len 14]
==== backtrace (tid: 317396) ====
 0  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(ucs_handle_error+0x2b4) [0x14f829836784]
 1  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(ucs_fatal_error_message+0xa6) [0x14f8298344c6]
 2  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(ucs_log_default_handler+0x7d4) [0x14f829837c34]
 3  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(ucs_log_dispatch+0xdd) [0x14f829837f9d]
 4  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(uct_ib_mlx5_completion_with_err+0x4bd) [0x14f82976594d]
 5  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(uct_dc_mlx5_ep_handle_failure+0xbf) [0x14f8297908cf]
 6  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(uct_ib_mlx5_check_completion+0x35) [0x14f829766945]
 7  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(+0x51cd7) [0x14f829792cd7]
 8  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucp.so.0(ucp_worker_progress+0x5a) [0x14f8298e9d3a]
 9  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/OpenMPI/4.1.6-GCC-13.2.0/lib/libopen-pal.so.40(opal_progress+0x33) [0x14f82b0f0a63]
10  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/OpenMPI/4.1.6-GCC-13.2.0/lib64/libmpi.so.40(ompi_request_default_wait+0x45) [0x14f82b9245e5]
11  /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/OpenMPI/4.1.6-GCC-13.2.0/lib64/libmpi.so.40(MPI_Sendrecv+0x185) [0x14f82b95ce55]
12  /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS9CommBrick8exchangeEv+0x50a) [0x14f82bdfc7ca]
13  /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS6Verlet3runEi+0xabe) [0x14f82c3620ce]
14  /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0xc18) [0x14f82c2cfd78]
15  /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0x89b) [0x14f82c0a0fab]
16  /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x16e) [0x14f82c0a1a7e]
17  lmp() [0x40443d]
18  /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(+0x237ca) [0x14f82b3727ca]
19  /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(__libc_start_main+0x7c) [0x14f82b37287c]
20  lmp() [0x4044c1]
=================================
[tcn840:317396] *** Process received signal ***
[tcn840:317396] Signal: Aborted (6)
[tcn840:317396] Signal code:  (-6)
[tcn840:317396] [ 0] /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(+0x38560)[0x14f82b387560]
[tcn840:317396] [ 1] /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(+0x837df)[0x14f82b3d27df]
[tcn840:317396] [ 2] /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(gsignal+0x12)[0x14f82b3874c2]
[tcn840:317396] [ 3] /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(abort+0xdb)[0x14f82b3714b5]
[tcn840:317396] [ 4] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(+0x274cb)[0x14f8298344cb]
[tcn840:317396] [ 5] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(ucs_log_default_handler+0x7d4)[0x14f829837c34]
[tcn840:317396] [ 6] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucs.so.0(ucs_log_dispatch+0xdd)[0x14f829837f9d]
[tcn840:317396] [ 7] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(uct_ib_mlx5_completion_with_err+0x4bd)[0x14f82976594d]
[tcn840:317396] [ 8] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(uct_dc_mlx5_ep_handle_failure+0xbf)[0x14f8297908cf]
[tcn840:317396] [ 9] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(uct_ib_mlx5_check_completion+0x35)[0x14f829766945]
[tcn840:317396] [10] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/ucx/libuct_ib.so.0(+0x51cd7)[0x14f829792cd7]
[tcn840:317396] [11] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/UCX/1.15.0-GCCcore-13.2.0/lib64/libucp.so.0(ucp_worker_progress+0x5a)[0x14f8298e9d3a]
[tcn840:317396] [12] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/OpenMPI/4.1.6-GCC-13.2.0/lib/libopen-pal.so.40(opal_progress+0x33)[0x14f82b0f0a63]
[tcn840:317396] [13] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/OpenMPI/4.1.6-GCC-13.2.0/lib64/libmpi.so.40(ompi_request_default_wait+0x45)[0x14f82b9245e5]
[tcn840:317396] [14] /cvmfs/software.eessi.io/versions/2023.06/software/linux/x86_64/amd/zen2/software/OpenMPI/4.1.6-GCC-13.2.0/lib64/libmpi.so.40(MPI_Sendrecv+0x185)[0x14f82b95ce55]
[tcn840:317396] [15] /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS9CommBrick8exchangeEv+0x50a)[0x14f82bdfc7ca]
[tcn840:317396] [16] /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS6Verlet3runEi+0xabe)[0x14f82c3620ce]
[tcn840:317396] [17] /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS3Run7commandEiPPc+0xc18)[0x14f82c2cfd78]
[tcn840:317396] [18] /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input15execute_commandEv+0x89b)[0x14f82c0a0fab]
[tcn840:317396] [19] /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/software/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD/lib/liblammps.so.0(_ZN9LAMMPS_NS5Input4fileEv+0x16e)[0x14f82c0a1a7e]
[tcn840:317396] [20] lmp[0x40443d]
[tcn840:317396] [21] /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(+0x237ca)[0x14f82b3727ca]
[tcn840:317396] [22] /cvmfs/software.eessi.io/versions/2023.06/compat/linux/x86_64/lib/../lib64/libc.so.6(__libc_start_main+0x7c)[0x14f82b37287c]
[tcn840:317396] [23] lmp[0x4044c1]
[tcn840:317396] *** End of error message ***
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 205 with PID 317396 on node tcn840 exited on signal 6 (Aborted).

Both were on Genoa, 2-nodes scale.

Edit: I was rerunning

reframe -c test-suite/eessi/testsuite/tests/apps/lammps/lammps.py -n /80abca30 --tag CI --tag "2_nodes" --run --system snellius:genoa

repeatedly to see if failures where consistent, but now I seem to get hangs (twice already) :(

[casparvl]

LAMMPS+ALL+OBMD
I've run this on 1_node and 2_nodes scales. I'm seeing

Per MPI rank memory allocation (min/avg/max) = 3.161 | 3.163 | 3.163 Mbytes
   Step          Time          TotEng         PotEng         KinEng          Temp          Press       c_temproi_1
         0   0              31.156024      31.156024      0              0              183.09759      0
ERROR on proc 328: Non-numeric atom coords - simulation unstable
For more information see https://docs.lammps.org/err0006 (src/OPENMP/domain_omp.cpp:58)

about 50% of the time. It's not consistent whether this is on 1 or 2 node scales - both scales succeed every now and again.

Edit: out of three runs, it seems that 2-node cases fail more often than 1-node, and genoa (192 cores) fails more often than rome (128 cores). Maybe high core counts make this unstable?

Edit2: ran using

reframe -c test-suite/eessi/testsuite/tests/apps/lammps/lammps.py -n /5eace131 -n /de26a8a3 --tag CI --tag "1_node|2_nodes" --run

[casparvl]

LAMMPS+ALL

Failing every time with sanity errors like:

  * Reason: sanity error: 8.5096953 >= 1.1
...
  * Reason: sanity error: 6.0277008 >= 1.1
etc

Edit: running with

reframe -c test-suite/eessi/testsuite/tests/apps/lammps/lammps.py -n /811163c4 -n /a57d909d  --tag CI --tag "1_node|2_nodes" --run

[laraPPr]

LAMMPS+ALL

Failing every time with sanity errors like:

  * Reason: sanity error: 8.5096953 >= 1.1
...
  * Reason: sanity error: 6.0277008 >= 1.1
etc

Which of the tests?

[casparvl]

Which of the tests?

These two:

[List of matched checks]
- EESSI_LAMMPS_ALL_balance_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=2_nodes /a57d909d
- EESSI_LAMMPS_ALL_balance_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_node /811163c4
Found 2 check(s)

(on rome and genoa, so 4 test instances actually)

[laraPPr]

Yeah I'm not sure about that check. Rodrigo said that all those values should be under 1.1 but even the example they are not so I picked the one that seemed to be under 1.1 most of the time.

[laraPPr]

should EESSI_LAMMPS_ALL_balance_staggered_global on run on less than 16 cores or less

[casparvl]

I got

WARNING: skipping evaluation of performance variable 'perf': not enough matches of pattern '^Performance: [.0-9]+ tau/day, (?P<perf>[.0-9]+) timesteps/s, [.0-9]+ Matom-step/s' in file 'rfm_job.out' so as to extract item 0

for the 1-core test case for OBMD:

[       OK ] (11/11) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /2d769dcb @snellius:rome+default

The reason is that the unit changes. In the output file, I see:

Performance: 6535.298 tau/day, 51.667 timesteps/s, 577.995 katom-step/s

But the performance pattern matches for Matom-step/s. I'm not really sure how to properly deal with this, though I can't imagine that ReFrame doesn't have a solution for this - it must occur in more codes that units for a performance number change like this, so I'd be surprised if there isn't a way we could match for both patterns, and convert it to a single unit (so that they are comparable) when it's reported as a performance metric... I'd have to look into how though (or we ask on the ReFrame channel).

[casparvl]

To test this, we should test three different environments:

1. All OBMD, ALL and ALL+OBMD tests with EESSI/2025.06 and the ALL and ALL+OBMD installations from dev.eessi.io
2. All OBMD tests with the OBMD installation EESSI/2023.06 and the OBMD installation from dev.eessi.io
3. All traditional LAMMPS test with EESSI/2023.06

Before you start, make sure to have this in your config:

                    'prepare_cmds': [
                        common_eessi_init(),
                        'module use /cvmfs/dev.eessi.io/lammps/versions/$EESSI_VERSION/software/linux/$EESSI_SOFTWARE_SUBDIR/modules/all/'

to make sure the dev.eessi.io installs will be available

1. OBMD, ALL, ALL+OBMD with EESSI/2025.06 and ALL and ALL+OBMD from dev.eessi.io
In a (clean) interactive environment, do:

module load EESSI/2025.06
module use /cvmfs/dev.eessi.io/lammps/versions/$EESSI_VERSION/software/linux/$EESSI_SOFTWARE_SUBDIR/modules/all/
reframe -c test-suite/eessi/testsuite/tests/apps/lammps/lammps.py -x lj -x rhodo -n LAMMPS --run

This should run 56 tests for each CPU partition you have.

2. OBMD with EESSI/2023.06 and OBMD from dev.eessi.io
In a (clean) interactive environment, do:

module load EESSI/2023.06
module use /cvmfs/dev.eessi.io/lammps/versions/$EESSI_VERSION/software/linux/$EESSI_SOFTWARE_SUBDIR/modules/all/
reframe -c test-suite/eessi/testsuite/tests/apps/lammps/lammps.py -n EESSI_LAMMPS_OBMD --run

3. All traditional LAMMPS test with EESSI/2023.06

In a (clean) interactive environment, do:

module load EESSI/2023.06
reframe -c test-suite/eessi/testsuite/tests/apps/lammps/lammps.py--run

[casparvl]

I tested what was described in #303 (comment)

Case 1:

[       OK ] ( 1/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_2_node /2967d9cb @snellius:rome+default
P: perf: 1418.288 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 2/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_node /726f97cd @snellius:rome+default
P: perf: 1467.17 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 3/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_nodes /6d263c19 @snellius:rome+default
P: perf: 1107.142 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 4/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_4_node /f21380f5 @snellius:rome+default
P: perf: 1000.556 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 5/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_nodes /8ad98e2d @snellius:rome+default
P: perf: 629.767 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 6/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_8_node /29fc9890 @snellius:rome+default
P: perf: 584.481 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 7/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /3656c660 @snellius:rome+default
P: perf: 320.663 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 8/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_nodes /ac5c9d76 @snellius:rome+default
P: perf: 258.54 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 9/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_2_node /48a8a917 @snellius:rome+default
P: perf: 1314.461 timesteps/s (r:0, l:None, u:None)
[       OK ] (10/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_node /e721289d @snellius:rome+default
P: perf: 1330.889 timesteps/s (r:0, l:None, u:None)
[       OK ] (11/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_4_node /d492b063 @snellius:rome+default
P: perf: 977.946 timesteps/s (r:0, l:None, u:None)
[       OK ] (12/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_nodes /4a765b62 @snellius:rome+default
P: perf: 843.972 timesteps/s (r:0, l:None, u:None)
[       OK ] (13/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_8_node /700d4dab @snellius:rome+default
P: perf: 614.749 timesteps/s (r:0, l:None, u:None)
[       OK ] (14/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_nodes /ebc0b397 @snellius:rome+default
P: perf: 465.147 timesteps/s (r:0, l:None, u:None)
[       OK ] (15/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /1daaea3d @snellius:rome+default
P: perf: 165.838 timesteps/s (r:0, l:None, u:None)
[       OK ] (16/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /46e0e6dd @snellius:rome+default
P: perf: 170.329 timesteps/s (r:0, l:None, u:None)
[       OK ] (17/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /ce0de338 @snellius:rome+default
P: perf: 345.616 timesteps/s (r:0, l:None, u:None)
[       OK ] (18/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=4_nodes /64e5dc7c @snellius:rome+default
P: perf: 218.405 timesteps/s (r:0, l:None, u:None)
[       OK ] (19/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=8_nodes /eba49d13 @snellius:rome+default
P: perf: 117.802 timesteps/s (r:0, l:None, u:None)
[       OK ] (20/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=2_nodes /f0f98506 @snellius:rome+default
P: perf: 167.952 timesteps/s (r:0, l:None, u:None)
[       OK ] (21/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_node /9630dbb2 @snellius:rome+default
P: perf: 120.216 timesteps/s (r:0, l:None, u:None)
[       OK ] (22/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_2_node /8171e2b5 @snellius:rome+default
P: perf: 80.569 timesteps/s (r:0, l:None, u:None)
[       OK ] (23/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=16_nodes /494b48d1 @snellius:rome+default
P: perf: 53.386 timesteps/s (r:0, l:None, u:None)
[       OK ] (24/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_4_node /39296c4d @snellius:rome+default
P: perf: 45.364 timesteps/s (r:0, l:None, u:None)
[       OK ] (25/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=16_nodes /42dbcd49 @snellius:rome+default
P: perf: 299.074 timesteps/s (r:0, l:None, u:None)
[       OK ] (26/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_nodes /96bf92e9 @snellius:rome+default
P: perf: 233.438 timesteps/s (r:0, l:None, u:None)
[       OK ] (27/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_nodes /0fe58552 @snellius:rome+default
P: perf: 232.267 timesteps/s (r:0, l:None, u:None)
[       OK ] (28/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1cpn_4nodes /7337b8dc @snellius:rome+default
P: perf: 18710.61 timesteps/s (r:0, l:None, u:None)
[       OK ] (29/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1cpn_2nodes /39ff339b @snellius:rome+default
P: perf: 20138.761 timesteps/s (r:0, l:None, u:None)
[       OK ] (30/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_nodes /9fa4b626 @snellius:rome+default
P: perf: 176.687 timesteps/s (r:0, l:None, u:None)
[       OK ] (31/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=8_cores /61ff8f88 @snellius:rome+default
P: perf: 29180.45 timesteps/s (r:0, l:None, u:None)
[       OK ] (32/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /6edcfeb6 @snellius:rome+default
P: perf: 179.825 timesteps/s (r:0, l:None, u:None)
[       OK ] (33/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /8be2b575 @snellius:rome+default
P: perf: 186.269 timesteps/s (r:0, l:None, u:None)
[       OK ] (34/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_node /f30c7392 @snellius:rome+default
P: perf: 133.764 timesteps/s (r:0, l:None, u:None)
[       OK ] (35/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_2_node /851ab4c4 @snellius:rome+default
P: perf: 80.58 timesteps/s (r:0, l:None, u:None)
[       OK ] (36/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=4_cores /92ef37d4 @snellius:rome+default
P: perf: 30519.555 timesteps/s (r:0, l:None, u:None)
[       OK ] (37/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=2_cores /dffd6a0a @snellius:rome+default
P: perf: 26627.425 timesteps/s (r:0, l:None, u:None)
[       OK ] (38/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_core /b33e8823 @snellius:rome+default
P: perf: 16977.517 timesteps/s (r:0, l:None, u:None)
[       OK ] (39/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_nodes /c451c47c @snellius:rome+default
P: perf: 161.594 timesteps/s (r:0, l:None, u:None)
[       OK ] (40/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=16_nodes /653a6f7c @snellius:rome+default
P: perf: 96.659 timesteps/s (r:0, l:None, u:None)
[       OK ] (41/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /8d8bb29c @snellius:rome+default
P: perf: 18719.784 timesteps/s (r:0, l:None, u:None)
[       OK ] (42/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /ab3e6f59 @snellius:rome+default
P: perf: 30670.994 timesteps/s (r:0, l:None, u:None)
[       OK ] (43/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /f5655149 @snellius:rome+default
P: perf: 30340.531 timesteps/s (r:0, l:None, u:None)
[       OK ] (44/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /22f9791f @snellius:rome+default
P: perf: 100.255 timesteps/s (r:0, l:None, u:None)
[       OK ] (45/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /e5265228 @snellius:rome+default
P: perf: 20395.168 timesteps/s (r:0, l:None, u:None)
[       OK ] (46/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /56cc2334 @snellius:rome+default
P: perf: 26571.984 timesteps/s (r:0, l:None, u:None)
[       OK ] (47/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /6cf10f4f @snellius:rome+default
P: perf: 102.939 timesteps/s (r:0, l:None, u:None)
[       OK ] (48/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_4_node /a9cba2dc @snellius:rome+default
P: perf: 47.277 timesteps/s (r:0, l:None, u:None)
[       OK ] (49/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_8_node /476a9da9 @snellius:rome+default
P: perf: 23.247 timesteps/s (r:0, l:None, u:None)
[       OK ] (50/56) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /7e999fc8 @snellius:rome+default
P: perf: 17088.056 timesteps/s (r:0, l:None, u:None)
[       OK ] (51/56) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_8_node /a0f7eb15 @snellius:rome+default
P: perf: 23.84 timesteps/s (r:0, l:None, u:None)
[       OK ] (52/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=16_nodes /d14ba8db @snellius:rome+default
P: perf: 96.524 timesteps/s (r:0, l:None, u:None)
[       OK ] (53/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /8960678e @snellius:rome+default
P: perf: 99.767 timesteps/s (r:0, l:None, u:None)
[       OK ] (54/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /a87a4590 @snellius:rome+default
P: perf: 102.222 timesteps/s (r:0, l:None, u:None)
[       OK ] (55/56) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /013c6e8c @snellius:rome+default
P: perf: 53.198 timesteps/s (r:0, l:None, u:None)
[       OK ] (56/56) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /2d769dcb @snellius:rome+default
P: perf: 52.708 timesteps/s (r:0, l:None, u:None)
[----------] all spawned checks have finished

[  PASSED  ] Ran 56/56 test case(s) from 56 check(s) (0 failure(s), 0 skipped, 0 aborted)
[==========] Finished on Mon Dec 22 14:24:18 2025+0100

Case 2:

[       OK ] ( 1/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_2_node /e4fe273a @snellius:rome+default
P: perf: 1525.639 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 2/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=2_nodes /0d09ab72 @snellius:rome+default
P: perf: 1356.927 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 3/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_node /fc923b6c @snellius:rome+default
P: perf: 1447.32 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 4/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_4_node /4e5a2063 @snellius:rome+default
P: perf: 1001.516 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 5/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_8_node /b449aeb0 @snellius:rome+default
P: perf: 602.972 timesteps/s (r:0, l:None, u:None)
[     FAIL ] ( 6/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=16_nodes /365cc89c @snellius:rome+default
==> test failed during 'sanity': test staged in '/scratch-shared/casparl/reframe_output/staging/snellius/rome/default/EESSI_LAMMPS_OBMD_simulation_365cc89c'
[       OK ] ( 7/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=8_nodes /9c0e64f8 @snellius:rome+default
P: perf: 411.277 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 8/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=8_cores /445641db @snellius:rome+default
P: perf: 326.931 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 9/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1cpn_4nodes /4f25f0b5 @snellius:rome+default
P: perf: 165.545 timesteps/s (r:0, l:None, u:None)
[       OK ] (10/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=4_cores /ec67a89f @snellius:rome+default
P: perf: 171.396 timesteps/s (r:0, l:None, u:None)
[       OK ] (11/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1cpn_2nodes /03d108f8 @snellius:rome+default
P: perf: 100.471 timesteps/s (r:0, l:None, u:None)
[       OK ] (12/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=2_cores /fd351a09 @snellius:rome+default
P: perf: 102.775 timesteps/s (r:0, l:None, u:None)
[       OK ] (13/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=4_nodes /8d13c78f @snellius:rome+default
P: perf: 871.567 timesteps/s (r:0, l:None, u:None)
[       OK ] (14/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_core /05287e46 @snellius:rome+default
P: perf: 53.197 timesteps/s (r:0, l:None, u:None)
[----------] all spawned checks have finished

[  FAILED  ] Ran 14/14 test case(s) from 14 check(s) (1 failure(s), 0 skipped, 0 aborted)
[==========] Finished on Mon Dec 22 14:31:28 2025+0100

Note that the failure at 16 nodes was known, and is resolved simply by running with a newer LAMMPS version based on the 2025.06 toolchain (i.e. the ALL+OBMD installation, see case 1).

Case 3

[     FAIL ] (  1/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_nodes /21d8c103 @snellius:gpu_A100+default
==> test failed during 'sanity': test staged in '/scratch-shared/casparl/reframe_output/staging/snellius/gpu_A100/default/EESSI_LAMMPS_rhodo_21d8c103'
[       OK ] (  2/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_node /07201e82 @snellius:gpu_A100+default
P: perf: 179.529 timesteps/s (r:0, l:None, u:None)
[       OK ] (  3/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_2_node /b90f4758 @snellius:gpu_A100+default
P: perf: 185.228 timesteps/s (r:0, l:None, u:None)
[       OK ] (  4/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_4_node /1969fc13 @snellius:gpu_A100+default
P: perf: 184.237 timesteps/s (r:0, l:None, u:None)
[       OK ] (  5/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_8_node /613e22c3 @snellius:gpu_A100+default
P: perf: 185.34 timesteps/s (r:0, l:None, u:None)
[       OK ] (  6/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_nodes /85b52e30 @snellius:gpu_A100+default
P: perf: 150.202 timesteps/s (r:0, l:None, u:None)
[       OK ] (  7/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_4_node /1969fc13 @snellius:gpu_H100+default
P: perf: 275.27 timesteps/s (r:0, l:None, u:None)
[       OK ] (  8/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_cores /71c3591c @snellius:gpu_A100+default
P: perf: 187.18 timesteps/s (r:0, l:None, u:None)
[       OK ] (  9/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_cores /53acc313 @snellius:gpu_A100+default
P: perf: 186.268 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 10/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_cores /3c440f06 @snellius:gpu_A100+default
P: perf: 186.41 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 11/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_core /b723071c @snellius:gpu_A100+default
P: perf: 187.543 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 12/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_2_node /b90f4758 @snellius:gpu_H100+default
P: perf: 240.986 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 13/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_8_node /613e22c3 @snellius:gpu_H100+default
P: perf: 277.183 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 14/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=16_nodes /a8b54e21 @snellius:rome+default
P: perf: 257.892 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 15/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_nodes /63bc30d0 @snellius:rome+default
P: perf: 235.22 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 16/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_nodes /b4b03633 @snellius:rome+default
P: perf: 218.14 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 17/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_nodes /66f7f75b @snellius:rome+default
P: perf: 315.13 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 18/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_2_node /f2fdbab0 @snellius:rome+default
P: perf: 147.623 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 19/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_cores /71c3591c @snellius:gpu_H100+default
P: perf: 278.829 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 20/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_cores /53acc313 @snellius:gpu_H100+default
P: perf: 275.904 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 21/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_cores /3c440f06 @snellius:gpu_H100+default
P: perf: 279.908 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 22/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_core /b723071c @snellius:gpu_H100+default
P: perf: 276.132 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 23/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_nodes /63bc30d0 @snellius:genoa+default
P: perf: 114.042 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 24/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_nodes /b4b03633 @snellius:genoa+default
P: perf: 100.659 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 25/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_nodes /66f7f75b @snellius:genoa+default
P: perf: 384.238 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 26/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /a564db77 @snellius:rome+default
P: perf: 277.192 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 27/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /a564db77 @snellius:genoa+default
P: perf: 372.16 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 28/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_2_node /f2fdbab0 @snellius:genoa+default
P: perf: 75.678 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 29/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_4_node /41f60c90 @snellius:rome+default
P: perf: 88.274 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 30/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_4_node /41f60c90 @snellius:genoa+default
P: perf: 138.586 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 31/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_8_node /ad76bfce @snellius:rome+default
P: perf: 46.625 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 32/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_8_node /ad76bfce @snellius:genoa+default
P: perf: 70.489 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 33/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_4nodes /b0410536 @snellius:rome+default
P: perf: 12.568 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 34/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_4nodes /b0410536 @snellius:genoa+default
P: perf: 13.317 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 35/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_cores /c1b96712 @snellius:rome+default
P: perf: 24.302 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 36/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_cores /c1b96712 @snellius:genoa+default
P: perf: 26.154 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 37/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_2nodes /25d6e41c @snellius:genoa+default
P: perf: 6.841 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 38/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_2nodes /25d6e41c @snellius:rome+default
[       OK ] ( 39/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_cores /dbac2eb3 @snellius:rome+default
P: perf: 12.642 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 40/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_cores /dbac2eb3 @snellius:genoa+default
P: perf: 13.335 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 41/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_cores /e4550ab0 @snellius:rome+default
P: perf: 6.454 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 42/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_cores /e4550ab0 @snellius:genoa+default
P: perf: 6.829 timesteps/s (r:0, l:None, u:None)
[     FAIL ] ( 43/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_nodes /39b41770 @snellius:gpu_A100+default
==> test failed during 'sanity': test staged in '/scratch-shared/casparl/reframe_output/staging/snellius/gpu_A100/default/EESSI_LAMMPS_rhodo_39b41770'
[       OK ] ( 44/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=16_nodes /a4e5784f @snellius:rome+default
P: perf: 605.004 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 45/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_nodes /1fdc9758 @snellius:rome+default
P: perf: 265.98 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 46/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_core /88abbece @snellius:genoa+default
P: perf: 3.487 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 47/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_nodes /c01ce19a @snellius:rome+default
P: perf: 387.393 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 48/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_core /88abbece @snellius:rome+default
P: perf: 3.322 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 49/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_nodes /1fdc9758 @snellius:genoa+default
P: perf: 383.149 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 50/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_nodes /f4693519 @snellius:rome+default
P: perf: 400.439 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 51/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /51fb4ab9 @snellius:rome+default
P: perf: 270.127 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 52/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_nodes /c01ce19a @snellius:genoa+default
P: perf: 216.452 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 53/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_nodes /f4693519 @snellius:genoa+default
P: perf: 387.761 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 54/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /51fb4ab9 @snellius:genoa+default
P: perf: 361.084 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 55/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_2_node /8da7bfd2 @snellius:rome+default
P: perf: 145.157 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 56/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_2_node /8da7bfd2 @snellius:genoa+default
P: perf: 237.258 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 57/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_4_node /e5fcef8a @snellius:genoa+default
P: perf: 136.458 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 58/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_8_node /90d91dda @snellius:genoa+default
P: perf: 71.328 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 59/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=16_nodes /a4e5784f @snellius:genoa+default
P: perf: 68.985 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 60/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_4_node /e5fcef8a @snellius:rome+default
P: perf: 84.813 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 61/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_8_node /90d91dda @snellius:rome+default
P: perf: 46.558 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 62/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_4nodes /3479fb6c @snellius:rome+default
P: perf: 12.49 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 63/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_4nodes /3479fb6c @snellius:genoa+default
P: perf: 13.113 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 64/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_cores /68b4409b @snellius:rome+default
P: perf: 24.597 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 65/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_cores /68b4409b @snellius:genoa+default
P: perf: 25.767 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 66/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_2nodes /2d84cf26 @snellius:genoa+default
P: perf: 6.719 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 67/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_cores /34b0f169 @snellius:rome+default
P: perf: 12.446 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 68/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_cores /34b0f169 @snellius:genoa+default
P: perf: 13.11 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 69/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_cores /10390379 @snellius:genoa+default
P: perf: 6.709 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 70/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=16_nodes /a8b54e21 @snellius:genoa+default
P: perf: 288.34 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 71/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_cores /10390379 @snellius:rome+default
P: perf: 6.487 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 72/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_nodes /d3d30840 @snellius:gpu_A100+default
P: perf: 1929.508 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 73/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_core /559c9dbb @snellius:rome+default
P: perf: 3.297 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 74/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_core /559c9dbb @snellius:genoa+default
P: perf: 3.404 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 75/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_2_node /72b166a7 @snellius:gpu_A100+default
P: perf: 2764.341 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 76/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_4_node /497af4b1 @snellius:gpu_A100+default
P: perf: 4609.791 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 77/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_4_node /497af4b1 @snellius:gpu_H100+default
P: perf: 6130.105 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 78/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_node /1f2ca7c1 @snellius:gpu_A100+default
P: perf: 2307.652 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 79/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_2_node /72b166a7 @snellius:gpu_H100+default
P: perf: 3406.431 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 80/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_nodes /5b25869a @snellius:gpu_A100+default
P: perf: 1907.968 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 81/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_8_node /2d33ebf4 @snellius:gpu_A100+default
P: perf: 4618.3 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 82/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_cores /18a393c6 @snellius:gpu_A100+default
P: perf: 4617.668 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 83/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_cores /ad2450f2 @snellius:gpu_A100+default
P: perf: 4554.437 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 84/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_8_node /2d33ebf4 @snellius:gpu_H100+default
P: perf: 5507.325 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 85/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_cores /18a393c6 @snellius:gpu_H100+default
P: perf: 6260.045 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 86/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_cores /ad2450f2 @snellius:gpu_H100+default
P: perf: 6252.234 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 87/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_cores /105fb995 @snellius:gpu_A100+default
P: perf: 4556.683 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 88/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_core /7fc52b98 @snellius:gpu_A100+default
P: perf: 4555.674 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 89/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=16_nodes /bd538a58 @snellius:rome+default
P: perf: 299.854 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 90/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_nodes /03535abc @snellius:rome+default
P: perf: 872.951 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 91/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_cores /105fb995 @snellius:gpu_H100+default
P: perf: 6219.244 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 92/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_core /7fc52b98 @snellius:gpu_H100+default
P: perf: 6214.443 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 93/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_nodes /03535abc @snellius:genoa+default
P: perf: 1471.857 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 94/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_nodes /2de1d2ca @snellius:rome+default
P: perf: 2270.645 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 95/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_nodes /2b6001be @snellius:rome+default
P: perf: 1665.317 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 96/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_nodes /2de1d2ca @snellius:genoa+default
P: perf: 5547.223 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 97/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_nodes /2b6001be @snellius:genoa+default
P: perf: 2216.208 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 98/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @snellius:rome+default
P: perf: 3976.406 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 99/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @snellius:genoa+default
P: perf: 7017.621 timesteps/s (r:0, l:None, u:None)
[       OK ] (100/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_2_node /26dd4935 @snellius:rome+default
P: perf: 2223.349 timesteps/s (r:0, l:None, u:None)
[       OK ] (101/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_4_node /1e293b37 @snellius:rome+default
P: perf: 1262.549 timesteps/s (r:0, l:None, u:None)
[       OK ] (102/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_4_node /1e293b37 @snellius:genoa+default
P: perf: 2804.666 timesteps/s (r:0, l:None, u:None)
[       OK ] (103/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_2_node /26dd4935 @snellius:genoa+default
P: perf: 4742.645 timesteps/s (r:0, l:None, u:None)
[       OK ] (104/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_8_node /362173de @snellius:rome+default
P: perf: 681.913 timesteps/s (r:0, l:None, u:None)
[       OK ] (105/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_8_node /362173de @snellius:genoa+default
P: perf: 1284.84 timesteps/s (r:0, l:None, u:None)
[       OK ] (106/160) EESSI_LAMMPS_rhodo %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_2nodes /2d84cf26 @snellius:rome+default
P: perf: 6.393 timesteps/s (r:0, l:None, u:None)
[       OK ] (107/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_4nodes /0730222a @snellius:rome+default
P: perf: 189.131 timesteps/s (r:0, l:None, u:None)
[       OK ] (108/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_4nodes /0730222a @snellius:genoa+default
P: perf: 210.514 timesteps/s (r:0, l:None, u:None)
[       OK ] (109/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_2nodes /60979d13 @snellius:rome+default
P: perf: 97.415 timesteps/s (r:0, l:None, u:None)
[       OK ] (110/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1cpn_2nodes /60979d13 @snellius:genoa+default
P: perf: 108.24 timesteps/s (r:0, l:None, u:None)
[       OK ] (111/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_cores /5ffef96d @snellius:genoa+default
P: perf: 415.1 timesteps/s (r:0, l:None, u:None)
[       OK ] (112/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=8_cores /5ffef96d @snellius:rome+default
P: perf: 364.862 timesteps/s (r:0, l:None, u:None)
[       OK ] (113/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_cores /a93365e2 @snellius:rome+default
P: perf: 188.873 timesteps/s (r:0, l:None, u:None)
[       OK ] (114/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=4_cores /a93365e2 @snellius:genoa+default
P: perf: 211.259 timesteps/s (r:0, l:None, u:None)
[       OK ] (115/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_cores /248c5679 @snellius:rome+default
P: perf: 98.811 timesteps/s (r:0, l:None, u:None)
[       OK ] (116/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=2_cores /248c5679 @snellius:genoa+default
P: perf: 108.536 timesteps/s (r:0, l:None, u:None)
[       OK ] (117/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_nodes /6395740e @snellius:gpu_A100+default
P: perf: 1987.641 timesteps/s (r:0, l:None, u:None)
[       OK ] (118/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_core /5f9ef5fc @snellius:rome+default
P: perf: 50.797 timesteps/s (r:0, l:None, u:None)
[       OK ] (119/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_core /5f9ef5fc @snellius:genoa+default
P: perf: 55.778 timesteps/s (r:0, l:None, u:None)
[       OK ] (120/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=16_nodes /a6df148d @snellius:rome+default
P: perf: 1200.951 timesteps/s (r:0, l:None, u:None)
[       OK ] (121/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=16_nodes /a6df148d @snellius:genoa+default
P: perf: 2503.381 timesteps/s (r:0, l:None, u:None)
[       OK ] (122/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_nodes /67d0e76d @snellius:rome+default
P: perf: 1331.623 timesteps/s (r:0, l:None, u:None)
[       OK ] (123/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_nodes /990cbd86 @snellius:rome+default
P: perf: 2245.274 timesteps/s (r:0, l:None, u:None)
[       OK ] (124/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_nodes /990cbd86 @snellius:genoa+default
P: perf: 2796.848 timesteps/s (r:0, l:None, u:None)
[       OK ] (125/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_nodes /05cdd170 @snellius:genoa+default
P: perf: 5238.972 timesteps/s (r:0, l:None, u:None)
[       OK ] (126/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @snellius:rome+default
P: perf: 4301.02 timesteps/s (r:0, l:None, u:None)
[       OK ] (127/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_2_node /8bd714e3 @snellius:rome+default
P: perf: 2325.223 timesteps/s (r:0, l:None, u:None)
[       OK ] (128/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_2_node /8bd714e3 @snellius:genoa+default
P: perf: 4764.304 timesteps/s (r:0, l:None, u:None)
[       OK ] (129/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @snellius:genoa+default
P: perf: 6238.34 timesteps/s (r:0, l:None, u:None)
[       OK ] (130/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_4_node /ee49d80d @snellius:rome+default
P: perf: 1271.957 timesteps/s (r:0, l:None, u:None)
[       OK ] (131/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_4_node /ee49d80d @snellius:genoa+default
P: perf: 2724.811 timesteps/s (r:0, l:None, u:None)
[       OK ] (132/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_8_node /28a69ba4 @snellius:genoa+default
P: perf: 1261.263 timesteps/s (r:0, l:None, u:None)
[       OK ] (133/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_8_node /28a69ba4 @snellius:rome+default
P: perf: 690.868 timesteps/s (r:0, l:None, u:None)
[       OK ] (134/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_4nodes /41e62e80 @snellius:rome+default
P: perf: 137.391 timesteps/s (r:0, l:None, u:None)
[       OK ] (135/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_nodes /67d0e76d @snellius:genoa+default
P: perf: 1375.328 timesteps/s (r:0, l:None, u:None)
[       OK ] (136/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_2nodes /eefe9271 @snellius:rome+default
P: perf: 98.657 timesteps/s (r:0, l:None, u:None)
[       OK ] (137/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_2nodes /eefe9271 @snellius:genoa+default
P: perf: 107.66 timesteps/s (r:0, l:None, u:None)
[       OK ] (138/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_cores /de420c73 @snellius:rome+default
P: perf: 369.2 timesteps/s (r:0, l:None, u:None)
[       OK ] (139/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1cpn_4nodes /41e62e80 @snellius:genoa+default
P: perf: 212.25 timesteps/s (r:0, l:None, u:None)
[       OK ] (140/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=8_cores /de420c73 @snellius:genoa+default
P: perf: 420.333 timesteps/s (r:0, l:None, u:None)
[       OK ] (141/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=16_nodes /bd538a58 @snellius:genoa+default
P: perf: 2020.956 timesteps/s (r:0, l:None, u:None)
[       OK ] (142/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_cores /4adfe51a @snellius:rome+default
P: perf: 188.11 timesteps/s (r:0, l:None, u:None)
[       OK ] (143/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=4_cores /4adfe51a @snellius:genoa+default
P: perf: 213.058 timesteps/s (r:0, l:None, u:None)
[       OK ] (144/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_cores /32769927 @snellius:rome+default
P: perf: 99.437 timesteps/s (r:0, l:None, u:None)
[       OK ] (145/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=2_cores /32769927 @snellius:genoa+default
P: perf: 108.633 timesteps/s (r:0, l:None, u:None)
[       OK ] (146/160) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_core /dc660765 @snellius:rome+default
P: perf: 50.87 timesteps/s (r:0, l:None, u:None)
[    ABORT ] (149/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=16_nodes /bcc87f28 @snellius:gpu_A100+default
[    ABORT ] (150/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=16_nodes /bcc87f28 @snellius:gpu_H100+default
[    ABORT ] (151/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_nodes /21d8c103 @snellius:gpu_H100+default
[    ABORT ] (152/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_nodes /39b41770 @snellius:gpu_H100+default
[    ABORT ] (153/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_nodes /85b52e30 @snellius:gpu_H100+default
[    ABORT ] (154/160) EESSI_LAMMPS_rhodo %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_node /07201e82 @snellius:gpu_H100+default
[    ABORT ] (155/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=16_nodes /bf268d6e @snellius:gpu_A100+default
[    ABORT ] (156/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=16_nodes /bf268d6e @snellius:gpu_H100+default
[    ABORT ] (157/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=8_nodes /d3d30840 @snellius:gpu_H100+default
[    ABORT ] (158/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=4_nodes /6395740e @snellius:gpu_H100+default
[    ABORT ] (159/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=2_nodes /5b25869a @snellius:gpu_H100+default
[    ABORT ] (160/160) EESSI_LAMMPS_lj %device_type=gpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1 %scale=1_node /1f2ca7c1 @snellius:gpu_H100+default
[  FAILED  ] Ran 148/160 test case(s) from 80 check(s) (2 failure(s), 0 skipped, 12 aborted)

The 12 aborted tests because I couldn't get H100 allocations within reasonable time, nor could I run on 16 A100 GPUs in reasonable time (queue too busy).

On 4 and 8 A100s, I got failures for the rhodo test case with:

ERROR on proc 2: Shake atoms missing on proc 2 at step 10 (src/KOKKOS/fix_shake_kokkos.cpp:275)
Last command: run 

I don't think those are specific to the PR I've done here, the tests probably never ran successfully at these scales, so I don't think it should block the current PR.

[satishskamath]

OBMD:

[     FAIL ] ( 7/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=16_nodes /365cc89c @snellius_eessi:cpu_rome+default
==> test failed during 'sanity': test staged in '/projects/0/reframe5/satishk/snellius_eessi/cpu_rome/default/EESSI_LAMMPS_OBMD_simulation_365cc89c'

file in.simulation is written
LAMMPS (22 Jul 2025)
  using 1 OpenMP thread(s) per MPI task
Reading data file ...
  orthogonal box = (0 0 0) to (33.594625 11.198208 11.198208)
  32 by 8 by 8 MPI processor grid
  reading atoms ...
  12637 atoms
  read_data CPU = 0.181 seconds
dynamic group roi_group defined
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.4
  ghost atom cutoff = 1.4
  binsize = 0.7, bins = 48 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair dpd, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 0
  Time step     : 0.001464
Per MPI rank memory allocation (min/avg/max) = 3.094 | 3.095 | 3.095 Mbytes
   Step          Time          TotEng         PotEng         KinEng          Temp          Press       c_temproi_1  
         0   0              31.156024      31.156024      0              0              183.09812      0            
ERROR: Lost atoms: original 10636 current 10616
For more information see https://docs.lammps.org/err0008 (src/thermo.cpp:526)
EESSI_CVMFS_REPO: /cvmfs/software.eessi.io
EESSI_SOFTWARE_SUBDIR: x86_64/amd/zen2
FULL_MODULEPATH: /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/modules/all/LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD.lua

[satishskamath]

[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=16_nodes /365cc89c @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=8_nodes /9c0e64f8 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=4_nodes /8d13c78f @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=2_nodes /0d09ab72 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_node /fc923b6c @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_2_node /e4fe273a @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_4_node /4e5a2063 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_8_node /b449aeb0 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1cpn_4nodes /4f25f0b5 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1cpn_2nodes /03d108f8 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=8_cores /445641db @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=4_cores /ec67a89f @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=2_cores /fd351a09 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_core /05287e46 @snellius_eessi:cpu_rome+default
[       OK ] ( 1/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_2_node /e4fe273a @snellius_eessi:cpu_rome+default
P: perf: 1524.49 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 2/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_4_node /4e5a2063 @snellius_eessi:cpu_rome+default
P: perf: 1031.223 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 3/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_node /fc923b6c @snellius_eessi:cpu_rome+default
P: perf: 1463.574 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 4/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=2_nodes /0d09ab72 @snellius_eessi:cpu_rome+default
P: perf: 1432.573 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 5/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=4_nodes /8d13c78f @snellius_eessi:cpu_rome+default
P: perf: 828.574 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 6/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_8_node /b449aeb0 @snellius_eessi:cpu_rome+default
P: perf: 591.71 timesteps/s (r:0, l:None, u:None)
[     FAIL ] ( 7/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=16_nodes /365cc89c @snellius_eessi:cpu_rome+default
==> test failed during 'sanity': test staged in '/projects/0/reframe5/satishk/snellius_eessi/cpu_rome/default/EESSI_LAMMPS_OBMD_simulation_365cc89c'
[       OK ] ( 8/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=8_nodes /9c0e64f8 @snellius_eessi:cpu_rome+default
P: perf: 448.005 timesteps/s (r:0, l:None, u:None)
[       OK ] ( 9/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=8_cores /445641db @snellius_eessi:cpu_rome+default
P: perf: 326.111 timesteps/s (r:0, l:None, u:None)
[       OK ] (10/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1cpn_4nodes /4f25f0b5 @snellius_eessi:cpu_rome+default
P: perf: 166.023 timesteps/s (r:0, l:None, u:None)
[       OK ] (11/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=4_cores /ec67a89f @snellius_eessi:cpu_rome+default
P: perf: 170.599 timesteps/s (r:0, l:None, u:None)
[       OK ] (12/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1cpn_2nodes /03d108f8 @snellius_eessi:cpu_rome+default
P: perf: 100.698 timesteps/s (r:0, l:None, u:None)
[       OK ] (13/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=2_cores /fd351a09 @snellius_eessi:cpu_rome+default
P: perf: 103.044 timesteps/s (r:0, l:None, u:None)
[       OK ] (14/14) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD %scale=1_core /05287e46 @snellius_eessi:cpu_rome+default
P: perf: 52.108 timesteps/s (r:0, l:None, u:None)
[----------] all spawned checks have finished

Other rome cases passed.

[casparvl]

#303 (comment) => Yes, that's expected , see my comments under the results of Case 2 on #303 (comment)

[satishskamath]

[       OK ] (15/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_2_node /2967d9cb @snellius_eessi:cpu_rome+default
P: perf: 1459.234 timesteps/s (r:0, l:None, u:None)
[       OK ] (16/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_4_node /f21380f5 @snellius_eessi:cpu_rome+default
P: perf: 972.326 timesteps/s (r:0, l:None, u:None)
[       OK ] (17/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_node /726f97cd @snellius_eessi:cpu_rome+default
P: perf: 1318.645 timesteps/s (r:0, l:None, u:None)
[       OK ] (18/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_nodes /6d263c19 @snellius_eessi:cpu_rome+default
P: perf: 935.461 timesteps/s (r:0, l:None, u:None)
[       OK ] (19/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_nodes /8ad98e2d @snellius_eessi:cpu_rome+default
P: perf: 587.581 timesteps/s (r:0, l:None, u:None)
[       OK ] (20/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_8_node /29fc9890 @snellius_eessi:cpu_rome+default
P: perf: 594.122 timesteps/s (r:0, l:None, u:None)
[       OK ] (21/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_node /e721289d @snellius_eessi:cpu_rome+default
P: perf: 1343.236 timesteps/s (r:0, l:None, u:None)
[       OK ] (22/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /3656c660 @snellius_eessi:cpu_rome+default
P: perf: 326.633 timesteps/s (r:0, l:None, u:None)
[       OK ] (23/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_2_node /48a8a917 @snellius_eessi:cpu_rome+default
P: perf: 1299.756 timesteps/s (r:0, l:None, u:None)
[       OK ] (24/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_4_node /d492b063 @snellius_eessi:cpu_rome+default
P: perf: 989.694 timesteps/s (r:0, l:None, u:None)
[       OK ] (25/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_8_node /700d4dab @snellius_eessi:cpu_rome+default
P: perf: 617.534 timesteps/s (r:0, l:None, u:None)
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=8_cores /61ff8f88 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=4_cores /92ef37d4 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=2_cores /dffd6a0a @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_core /b33e8823 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /8d8bb29c @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /e5265228 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /ab3e6f59 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /f5655149 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /56cc2334 @snellius_eessi:cpu_rome+default
[ RUN      ] EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /7e999fc8 @snellius_eessi:cpu_rome+default
[       OK ] (26/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_nodes /ac5c9d76 @snellius_eessi:cpu_rome+default
P: perf: 194.288 timesteps/s (r:0, l:None, u:None)
[       OK ] (27/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /ce0de338 @snellius_eessi:cpu_rome+default
P: perf: 349.478 timesteps/s (r:0, l:None, u:None)
[       OK ] (28/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_node /9630dbb2 @snellius_eessi:cpu_rome+default
P: perf: 126.685 timesteps/s (r:0, l:None, u:None)
[       OK ] (29/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_2_node /8171e2b5 @snellius_eessi:cpu_rome+default
P: perf: 79.032 timesteps/s (r:0, l:None, u:None)
[       OK ] (30/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /46e0e6dd @snellius_eessi:cpu_rome+default
P: perf: 170.733 timesteps/s (r:0, l:None, u:None)
[       OK ] (31/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=2_nodes /f0f98506 @snellius_eessi:cpu_rome+default
P: perf: 151.608 timesteps/s (r:0, l:None, u:None)
[       OK ] (32/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_nodes /4a765b62 @snellius_eessi:cpu_rome+default
P: perf: 912.922 timesteps/s (r:0, l:None, u:None)
[       OK ] (33/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_4_node /39296c4d @snellius_eessi:cpu_rome+default
P: perf: 46.417 timesteps/s (r:0, l:None, u:None)
[       OK ] (34/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=2_cores /dffd6a0a @snellius_eessi:cpu_rome+default
P: perf: 26629.979 timesteps/s (r:0, l:None, u:None)
[       OK ] (35/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /8be2b575 @snellius_eessi:cpu_rome+default
P: perf: 185.263 timesteps/s (r:0, l:None, u:None)
[       OK ] (36/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_node /f30c7392 @snellius_eessi:cpu_rome+default
P: perf: 133.553 timesteps/s (r:0, l:None, u:None)
[       OK ] (37/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_2_node /851ab4c4 @snellius_eessi:cpu_rome+default
P: perf: 78.143 timesteps/s (r:0, l:None, u:None)
[       OK ] (38/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=8_cores /61ff8f88 @snellius_eessi:cpu_rome+default
P: perf: 29401.198 timesteps/s (r:0, l:None, u:None)
[       OK ] (39/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=4_cores /92ef37d4 @snellius_eessi:cpu_rome+default
P: perf: 30905.395 timesteps/s (r:0, l:None, u:None)
[       OK ] (40/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_core /b33e8823 @snellius_eessi:cpu_rome+default
P: perf: 16982.818 timesteps/s (r:0, l:None, u:None)
[       OK ] (41/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_cores /ab3e6f59 @snellius_eessi:cpu_rome+default
P: perf: 30777.336 timesteps/s (r:0, l:None, u:None)
[       OK ] (42/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_cores /f5655149 @snellius_eessi:cpu_rome+default
P: perf: 31139.697 timesteps/s (r:0, l:None, u:None)
[       OK ] (43/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_4_node /a9cba2dc @snellius_eessi:cpu_rome+default
P: perf: 46.451 timesteps/s (r:0, l:None, u:None)
[       OK ] (44/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=16_nodes /653a6f7c @snellius_eessi:cpu_rome+default
P: perf: 103.918 timesteps/s (r:0, l:None, u:None)
[       OK ] (45/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1_8_node /476a9da9 @snellius_eessi:cpu_rome+default
P: perf: 23.345 timesteps/s (r:0, l:None, u:None)
[       OK ] (46/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1cpn_2nodes /39ff339b @snellius_eessi:cpu_rome+default
P: perf: 19130.385 timesteps/s (r:0, l:None, u:None)
[       OK ] (47/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /e5265228 @snellius_eessi:cpu_rome+default
P: perf: 20326.269 timesteps/s (r:0, l:None, u:None)
[       OK ] (48/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /56cc2334 @snellius_eessi:cpu_rome+default
P: perf: 26598.9 timesteps/s (r:0, l:None, u:None)
[       OK ] (49/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /7e999fc8 @snellius_eessi:cpu_rome+default
P: perf: 16988.425 timesteps/s (r:0, l:None, u:None)
[       OK ] (50/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /6cf10f4f @snellius_eessi:cpu_rome+default
P: perf: 102.803 timesteps/s (r:0, l:None, u:None)
[       OK ] (51/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_nodes /9fa4b626 @snellius_eessi:cpu_rome+default
P: perf: 146.081 timesteps/s (r:0, l:None, u:None)
[       OK ] (52/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /22f9791f @snellius_eessi:cpu_rome+default
P: perf: 102.578 timesteps/s (r:0, l:None, u:None)
[       OK ] (53/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_8_node /a0f7eb15 @snellius_eessi:cpu_rome+default
P: perf: 23.499 timesteps/s (r:0, l:None, u:None)
[       OK ] (54/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=2_cores /a87a4590 @snellius_eessi:cpu_rome+default
P: perf: 101.216 timesteps/s (r:0, l:None, u:None)
[       OK ] (55/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_nodes /ebc0b397 @snellius_eessi:cpu_rome+default
P: perf: 479.85 timesteps/s (r:0, l:None, u:None)
[       OK ] (56/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_2nodes /8960678e @snellius_eessi:cpu_rome+default
P: perf: 99.937 timesteps/s (r:0, l:None, u:None)
[       OK ] (57/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=4_nodes /64e5dc7c @snellius_eessi:cpu_rome+default
P: perf: 212.533 timesteps/s (r:0, l:None, u:None)
[       OK ] (58/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /1daaea3d @snellius_eessi:cpu_rome+default
P: perf: 166.377 timesteps/s (r:0, l:None, u:None)
[       OK ] (59/70) EESSI_LAMMPS_OBMD_simulation %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /013c6e8c @snellius_eessi:cpu_rome+default
P: perf: 52.926 timesteps/s (r:0, l:None, u:None)
[       OK ] (60/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /6edcfeb6 @snellius_eessi:cpu_rome+default
P: perf: 181.307 timesteps/s (r:0, l:None, u:None)
[       OK ] (61/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1_core /2d769dcb @snellius_eessi:cpu_rome+default
P: perf: 53.03 timesteps/s (r:0, l:None, u:None)
[       OK ] (62/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=16_nodes /d14ba8db @snellius_eessi:cpu_rome+default
P: perf: 80.178 timesteps/s (r:0, l:None, u:None)
[       OK ] (63/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=4_nodes /0fe58552 @snellius_eessi:cpu_rome+default
P: perf: 233.298 timesteps/s (r:0, l:None, u:None)
[       OK ] (64/70) EESSI_LAMMPS_ALL_OBMD_simulation_staggered_global %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_nodes /c451c47c @snellius_eessi:cpu_rome+default
P: perf: 224.13 timesteps/s (r:0, l:None, u:None)
[       OK ] (65/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=16_nodes /494b48d1 @snellius_eessi:cpu_rome+default
P: perf: 316.268 timesteps/s (r:0, l:None, u:None)
[       OK ] (66/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=1cpn_4nodes /7337b8dc @snellius_eessi:cpu_rome+default
P: perf: 16853.336 timesteps/s (r:0, l:None, u:None)
[       OK ] (67/70) EESSI_LAMMPS_ALL_balance_staggered_global_small %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=1cpn_4nodes /8d8bb29c @snellius_eessi:cpu_rome+default
P: perf: 18892.749 timesteps/s (r:0, l:None, u:None)
[       OK ] (68/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL %scale=8_nodes /eba49d13 @snellius_eessi:cpu_rome+default
P: perf: 275.361 timesteps/s (r:0, l:None, u:None)
[       OK ] (69/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=16_nodes /42dbcd49 @snellius_eessi:cpu_rome+default
P: perf: 295.603 timesteps/s (r:0, l:None, u:None)
[       OK ] (70/70) EESSI_LAMMPS_ALL_balance_staggered_global_large %device_type=cpu %module_name=LAMMPS/26e5f79b4e5aa77b65fc4fbf314b206bf0530b45-foss-2024a-ALL_OBMD %scale=8_nodes /96bf92e9 @snellius_eessi:cpu_rome+default
P: perf: 290.314 timesteps/s (r:0, l:None, u:None)
[----------] all spawned checks have finished

Not sure why but case 1 also spawned cases detecting the old LAMMPS module as well which of course failed. But may be this was because my env was not clean. Other than that all tests passed.
Update: Indeed my env was not clean:

----------------------------------------------------------------------------------------------------------------------------------------------- /cvmfs/dev.eessi.io/lammps/versions/2023.06/software/linux/x86_64/amd/zen2/modules/all -----------------------------------------------------------------------------------------------------------------------------------------------
   LAMMPS/09696d8ee5e00610ab801fb07b82c5936057fd08-foss-2023b-kokkos-OBMD

[satishskamath]

For Case 3:

[  PASSED  ] Ran 112/112 test case(s) from 56 check(s) (0 failure(s), 0 skipped, 0 aborted)
[==========] Finished on Tue Dec 23 00:13:08 2025+0100

All tests passed, so no issues.

[satishskamath]

lgtm!