diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.1-2023b.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.1-2023b.yml new file mode 100644 index 0000000000..1392fa2f5a --- /dev/null +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.1-2023b.yml @@ -0,0 +1,4 @@ +easyconfigs: + - GROMACS-2024.1-foss-2023b.eb: + options: + from-pr: 20439 diff --git a/eb_hooks.py b/eb_hooks.py index 20b5f76cfc..f02c8db48c 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -335,6 +335,21 @@ def pre_configure_hook(self, *args, **kwargs): PRE_CONFIGURE_HOOKS[self.name](self, *args, **kwargs) +def pre_configure_hook_gromacs(self, *args, **kwargs): + """ + Pre-configure hook for GROMACS: + - avoid building with SVE instructions on Neoverse V1 as workaround for failing tests, + see https://gitlab.com/gromacs/gromacs/-/issues/5057 + https://gitlab.com/eessi/support/-/issues/47 + """ + if self.name == 'GROMACS': + cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR') + if LooseVersion(self.version) <= LooseVersion('2024.1') and cpu_target == CPU_TARGET_NEOVERSE_V1: + self.cfg.update('configopts', '-DGMX_SIMD=ARM_NEON_ASIMD') + print_msg("Avoiding use of SVE instructions for GROMACS %s by using ARM_NEON_ASIMD as GMX_SIMD value", self.version) + else: + raise EasyBuildError("GROMACS-specific hook triggered for non-GROMACS easyconfig?!") + + def pre_configure_hook_openblas_optarch_generic(self, *args, **kwargs): """ Pre-configure hook for OpenBLAS: add DYNAMIC_ARCH=1 to build/test/install options when using --optarch=GENERIC @@ -665,6 +680,7 @@ def inject_gpu_property(ec): } PRE_CONFIGURE_HOOKS = { + 'GROMACS': pre_configure_hook_gromacs, 'libfabric': pre_configure_hook_libfabric_disable_psm3_x86_64_generic, 'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep, 'OpenBLAS': pre_configure_hook_openblas_optarch_generic, diff --git a/eessi-2023.06-known-issues.yml b/eessi-2023.06-known-issues.yml index 011cb2dc08..2d1256354f 100644 --- a/eessi-2023.06-known-issues.yml +++ b/eessi-2023.06-known-issues.yml @@ -19,6 +19,9 @@ - FFTW.MPI-3.3.10-gompi-2023b: - issue: https://github.com/EESSI/software-layer/issues/325 - info: "Flaky FFTW tests, random failures" + - GROMACS-2024.1-foss-2023b: + - issue: https://github.com/EESSI/software-layer/issues/557 + - info: "SVE disabled due to known bug which causes test failures" - Highway-1.0.3-GCCcore-12.2.0.eb: - issue: https://github.com/EESSI/software-layer/issues/469 - info: "failing SVE test due to wrong expected value"