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GROMACS: fix compilation tests on Eiger #494

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Merged
jgphpc merged 2 commits into from
Jan 12, 2026
Merged

GROMACS: fix compilation tests on Eiger #494

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c72cc84
gmx fix
RMeli Dec 18, 2025
d79c56c
improve test
RMeli Dec 19, 2025
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21 changes: 14 additions & 7 deletions checks/apps/gromacs/gromacs_check.py
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Original file line number Diff line number Diff line change
Expand Up @@ -96,16 +96,21 @@ def prepare_build(self):
)
self.prebuild_cmds = [f'tar --strip-components=1 -xzf {tarsource}']
self.build_system.config_opts = [
'-DREGRESSIONTEST_DOWNLOAD=ON',
'-DGMX_MPI=on',
'-DGMX_BUILD_OWN_FFTW=ON',
'-DCP2K_USE_SPGLIB=ON',
'-DREGRESSIONTEST_DOWNLOAD=OFF',
'-DGMX_MPI=ON',
'-DGMX_BUILD_OWN_FFTW=OFF',
'-DGMX_HWLOC=ON',
'-DGMX_SIMD=ARM_NEON_ASIMD',
'-DGMX_INSTALL_NBLIB_API=ON',
]
if self.uarch == 'gh200':
self.build_system.config_opts += ['-DGMX_GPU=CUDA']
self.build_system.config_opts += [
'-DGMX_SIMD=ARM_NEON_ASIMD',
'-DGMX_GPU=CUDA'
]
elif self.uarch == 'zen2':
self.build_system.config_opts += [
'-DGMX_SIMD=AUTO',
]

@sanity_function
def validate_test(self):
Expand All @@ -115,7 +120,7 @@ def validate_test(self):

@rfm.simple_test
class gromacs_run_test(rfm.RunOnlyRegressionTest):
executable = './mps-wrapper.sh -- gmx_mpi mdrun -s stmv2.tpr'
executable = 'gmx_mpi mdrun -s stmv2.tpr'
executable_opts = [
'-dlb no', '-npme 1', '-pin off', '-v', '-noconfout', '-nstlist 300'
]
Expand Down Expand Up @@ -143,6 +148,8 @@ def prepare_run(self):
self.executable_opts.append(f'-ntomp {self.num_cpus_per_task}')

if self.uarch == 'gh200':
self.executable = './mps-wrapper.sh -- ' + self.executable

self.executable_opts += [
'-pme gpu', '-nb gpu', '-update gpu', '-nsteps 10000'
]
Expand Down
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