diff --git a/checks/apps/gromacs/gromacs_check.py b/checks/apps/gromacs/gromacs_check.py index 7a86da552..50bceaa39 100644 --- a/checks/apps/gromacs/gromacs_check.py +++ b/checks/apps/gromacs/gromacs_check.py @@ -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): @@ -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' ] @@ -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' ]