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gromacs: added simd and rdtscp variants + version 2019 (#9931)

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marvinbernhardt 2019-01-09 10:39:05 +01:00 committed by Massimiliano Culpo
parent efe3e905a3
commit 7571787a3a
1 changed files with 24 additions and 2 deletions
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26
var/spack/repos/builtin/packages/gromacs/package.py
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@ -22,8 +22,10 @@ class Gromacs(CMakePackage):
homepage = 'http://www.gromacs.org' homepage = 'http://www.gromacs.org'
url = 'http://ftp.gromacs.org/gromacs/gromacs-5.1.2.tar.gz' url = 'http://ftp.gromacs.org/gromacs/gromacs-5.1.2.tar.gz'
git = 'https://github.com/gromacs/gromacs.git' git = 'https://github.com/gromacs/gromacs.git'
maintainers = ['junghans', 'marvinbernhardt']
version('develop', branch='master') version('develop', branch='master')
version('2019', sha256='c5b281a5f0b5b4eeb1f4c7d4dc72f96985b566561ca28acc9c7c16f6ee110d0b')
version('2018.4', sha256='6f2ee458c730994a8549d6b4f601ecfc9432731462f8bd4ffa35d330d9aaa891') version('2018.4', sha256='6f2ee458c730994a8549d6b4f601ecfc9432731462f8bd4ffa35d330d9aaa891')
version('2018.3', sha256='4423a49224972969c52af7b1f151579cea6ab52148d8d7cbae28c183520aa291') version('2018.3', sha256='4423a49224972969c52af7b1f151579cea6ab52148d8d7cbae28c183520aa291')
version('2018.2', '7087462bb08393aec4ce3192fa4cd8df') version('2018.2', '7087462bb08393aec4ce3192fa4cd8df')
@ -48,13 +50,20 @@ class Gromacs(CMakePackage):
description='The build type to build', description='The build type to build',
values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel', values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
'Reference', 'RelWithAssert', 'Profile')) 'Reference', 'RelWithAssert', 'Profile'))
variant('simd', default='auto',
description='The SIMD instruction set to use',
values=('auto', 'none', 'SSE2', 'SSE4.1', 'AVX_128_FMA', 'AVX_256',
'AVX2_128', 'AVX2_256', 'AVX_512', 'AVX_512_KNL',
'IBM_QPX', 'Sparc64_HPC_ACE', 'IBM_VMX', 'IBM_VSX',
'ARM_NEON', 'ARM_NEON_ASIMD'))
variant('rdtscp', default=True, description='Enable RDTSCP instruction usage')
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('plumed+mpi', when='+plumed+mpi') depends_on('plumed+mpi', when='+plumed+mpi')
depends_on('plumed~mpi', when='+plumed~mpi') depends_on('plumed~mpi', when='+plumed~mpi')
depends_on('fftw') depends_on('fftw')
depends_on('cmake@2.8.8:3.9.99', type='build') depends_on('cmake@2.8.8:3.99.99', type='build')
depends_on('cmake@3.4.3:3.9.99', type='build', when='@2018:') depends_on('cmake@3.4.3:3.99.99', type='build', when='@2018:')
depends_on('cuda', when='+cuda') depends_on('cuda', when='+cuda')
def patch(self): def patch(self):
@ -79,4 +88,17 @@ def cmake_args(self):
options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' + options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' +
self.spec['cuda'].prefix) self.spec['cuda'].prefix)
simd_value = self.spec.variants['simd'].value
if simd_value == 'auto':
pass
elif simd_value == 'none':
options.append('-DGMX_SIMD:STRING=None')
else:
options.append('-DGMX_SIMD:STRING=' + simd_value)
if '-rdtscp' in self.spec:
options.append('-DGMX_USE_RDTSCP:BOOL=OFF')
else:
options.append('-DGMX_USE_RDTSCP:BOOL=ON')
return options return options