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| author | Andrey Parfenov <a1994ndrey@gmail.com> | 2023-05-11 16:23:04 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-05-11 09:23:04 -0500 |
| commit | c0f020d021d6d9e7869bfa91eaa0de5e681112d4 (patch) | |
| tree | 28787ed3e11cacaebd75b6077d84d7c48aa33d20 /var/spack/repos/builtin/packages/gromacs | |
| parent | dc58449bbf2eb28c1670ae5ae5d4efffaeded573 (diff) | |
| download | spack-c0f020d021d6d9e7869bfa91eaa0de5e681112d4.tar.gz spack-c0f020d021d6d9e7869bfa91eaa0de5e681112d4.tar.bz2 spack-c0f020d021d6d9e7869bfa91eaa0de5e681112d4.tar.xz spack-c0f020d021d6d9e7869bfa91eaa0de5e681112d4.zip | |
add openmp_max_threads variant and enable avx 512 optimizations for icelake (#37379)
* add openmp_max_threads variant and enable avx 512 optimizations for icelake and cascadelake
Signed-off-by: Andrey Parfenov <andrey.parfenov@intel.com>
* revert manual enabling of avx512 for icelake and cascadelake
Signed-off-by: Andrey Parfenov <andrey.parfenov@intel.com>
---------
Signed-off-by: Andrey Parfenov <andrey.parfenov@intel.com>
Diffstat (limited to 'var/spack/repos/builtin/packages/gromacs')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 9 |
1 files changed, 9 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 8ea0e7abee..d255bdff68 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -115,6 +115,10 @@ class Gromacs(CMakePackage, CudaPackage): "+mdrun_only", when="@2021:", msg="mdrun-only build option was removed for GROMACS 2021." ) variant("openmp", default=True, description="Enables OpenMP at configure time") + variant("openmp_max_threads", default="none", description="Max number of OpenMP threads") + conflicts( + "+openmp_max_threads", when="~openmp", msg="OpenMP is off but OpenMP Max threads is set" + ) variant( "sve", default=True, @@ -570,6 +574,11 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): else: options.append("-DGMX_CYCLE_SUBCOUNTERS:BOOL=OFF") + if "+openmp" in self.spec and self.spec.variants["openmp_max_threads"].value != "none": + options.append( + "-DGMX_OPENMP_MAX_THREADS=%s" % self.spec.variants["openmp_max_threads"].value + ) + if "^mkl" in self.spec: # fftw-api@3 is provided by intel-mkl or intel-parllel-studio # we use the mkl interface of gromacs |