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| author | Maciej Wójcik <w8jcik@gmail.com> | 2021-04-08 18:52:41 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2021-04-08 09:52:41 -0700 |
| commit | 4adb76c4c5a65b808864e39d3fb6702e332fff51 (patch) | |
| tree | 5397c228485eb9ad53f2728db19f776bdd8ddc76 /var | |
| parent | 48079569770847d740adb22cc0ba13bce43313a3 (diff) | |
| download | spack-4adb76c4c5a65b808864e39d3fb6702e332fff51.tar.gz spack-4adb76c4c5a65b808864e39d3fb6702e332fff51.tar.bz2 spack-4adb76c4c5a65b808864e39d3fb6702e332fff51.tar.xz spack-4adb76c4c5a65b808864e39d3fb6702e332fff51.zip | |
Gromacs CUDA patch + some version constraints (#22851)
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 33 |
1 files changed, 31 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 07089af6ab..b4d8da5798 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -54,6 +54,7 @@ class Gromacs(CMakePackage): version('5.1.5', sha256='c25266abf07690ecad16ed3996899b1d489cbb1ef733a1befb3b5c75c91a703e') version('5.1.4', sha256='0f3793d8f1f0be747cf9ebb0b588fb2b2b5dc5acc32c3046a7bee2d2c03437bc') version('5.1.2', sha256='39d6f1d7ae8ba38cea6089da40676bfa4049a49903d21551abc030992a58f304') + version('4.6.7', sha256='6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9') version('4.5.5', sha256='e0605e4810b0d552a8761fef5540c545beeaf85893f4a6e21df9905a33f871ba') variant('mpi', default=True, description='Activate MPI support') @@ -115,10 +116,11 @@ class Gromacs(CMakePackage): depends_on('lapack', when='+lapack') depends_on('blas', when='+blas') - depends_on('hwloc', when='+hwloc') + depends_on('hwloc@1:1.999', when='+hwloc@2016:2018.999') + depends_on('hwloc', when='+hwloc@2019:') patch('gmxDetectCpu-cmake-3.14.patch', when='@2018:2019.3^cmake@3.14.0:') - patch('gmxDetectSimd-cmake-3.14.patch', when='@:2017.99^cmake@3.14.0:') + patch('gmxDetectSimd-cmake-3.14.patch', when='@5.0:2017.99^cmake@3.14.0:') filter_compiler_wrappers( '*.cmake', @@ -135,6 +137,33 @@ class Gromacs(CMakePackage): # Disable obsolete workaround filter_file('ifdef __PGI', 'if 0', 'src/gromacs/fileio/xdrf.h') + if '+cuda' in self.spec: + # Upstream supports building of last two major versions of Gromacs. + # Older versions of Gromacs need to be patched to build with more recent + # versions of CUDA library. + + # Hardware version 3.0 is supported up to CUDA 10.2 (Gromacs 4.6-2020.3 + # needs to be patched, 2020.4 is handling it correctly) + + if self.spec.satisfies('@4.6:2020.3^cuda@11:'): + filter_file(r'-gencode;arch=compute_30,code=sm_30;?', '', + 'cmake/gmxManageNvccConfig.cmake') + filter_file(r'-gencode;arch=compute_30,code=compute_30;?', '', + 'cmake/gmxManageNvccConfig.cmake') + + # Hardware version 2.0 is supported up to CUDA 8 (Gromacs 4.6-2016.3 + # needs to be patched, 2016.4 is handling it correctly, removed in 2019) + + if self.spec.satisfies('@4.6:2016.3^cuda@9:'): + filter_file(r'-gencode;arch=compute_20,code=sm_20;?', '', + 'cmake/gmxManageNvccConfig.cmake') + filter_file(r'-gencode;arch=compute_20,code=compute_20;?', '', + 'cmake/gmxManageNvccConfig.cmake') + + if self.spec.satisfies('@4.6:5.0.999^cuda@9:'): + filter_file(r'-gencode;arch=compute_20,code=sm_21;?', '', + 'cmake/gmxManageNvccConfig.cmake') + def cmake_args(self): options = [] |