cp2k: update elpa and sirius dependencies, fix build with mpich and gcc@10 (#24376)
* cp2k: fix build with GCC-10+ and MPICH * cp2k: update SIRIUS and ELPA dependencies * elpa: add version 2021.05.001, add ROCm support, include SVE flags
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Tiziano Müller
GitHub
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80473283f3
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fa715c9892
@ -120,7 +120,8 @@ class Cp2k(MakefilePackage, CudaPackage):
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depends_on('elpa~openmp', when='~openmp')
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depends_on('elpa@2011.12:2016.13', when='@:5.999')
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depends_on('elpa@2011.12:2017.11', when='@6.0:6.999')
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depends_on('elpa@2018.05:', when='@7.0:')
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depends_on('elpa@2018.05:2020.11.001', when='@7.0:8.2')
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depends_on('elpa@2021.05:', when='@8.3:')
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with when('+plumed'):
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depends_on('plumed+shared')
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@ -138,11 +139,12 @@ class Cp2k(MakefilePackage, CudaPackage):
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# like ELPA, SCALAPACK are independent and Spack will ensure that
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# a consistent/compatible combination is pulled into the dependency graph.
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with when('+sirius'):
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depends_on('sirius+fortran+vdwxc+shared')
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depends_on('sirius+fortran+shared')
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depends_on('sirius+openmp', when='+openmp')
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depends_on('sirius~openmp', when='~openmp')
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depends_on('sirius@:6.999', when='@:7.999')
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depends_on('sirius@7:', when='@8:')
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depends_on('sirius@7:7.0.999', when='@8:8.2')
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depends_on('sirius@7.2:', when='@8.3:')
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conflicts('~mpi')
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# sirius support was introduced in 7+
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conflicts('@:6.999')
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@ -299,6 +301,9 @@ def edit(self, spec, prefix):
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fcflags += ['-qpreprocess', '-qstrict', '-q64']
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ldflags += ['-Wl,--allow-multiple-definition']
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if '%gcc@10: +mpi' in spec and spec['mpi'].name in ['mpich', 'cray-mpich']:
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fcflags += ['-fallow-argument-mismatch'] # https://github.com/pmodels/mpich/issues/4300
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if '+openmp' in spec:
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cflags.append(self.compiler.openmp_flag)
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cxxflags.append(self.compiler.openmp_flag)
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@ -8,12 +8,13 @@
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from spack import *
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class Elpa(AutotoolsPackage, CudaPackage):
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class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
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"""Eigenvalue solvers for Petaflop-Applications (ELPA)"""
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homepage = 'https://elpa.mpcdf.mpg.de/'
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url = 'https://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz'
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url = 'https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2015.11.001/elpa-2015.11.001.tar.gz'
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version('2021.05.001', sha256='a4f1a4e3964f2473a5f8177f2091a9da5c6b5ef9280b8272dfefcbc3aad44d41')
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version('2020.05.001', sha256='66ff1cf332ce1c82075dc7b5587ae72511d2bcb3a45322c94af6b01996439ce5')
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version('2019.11.001', sha256='10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357')
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version('2019.05.002', sha256='d2eab5e5d74f53601220b00d18185670da8c00c13e1c1559ecfb0cd7cb2c4e8d')
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@ -28,23 +29,31 @@ class Elpa(AutotoolsPackage, CudaPackage):
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version('2016.05.003', sha256='c8da50c987351514e61491e14390cdea4bdbf5b09045261991876ed5b433fca4')
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version('2015.11.001', sha256='c0761a92a31c08a4009c9688c85fc3fc8fde9b6ce05e514c3e1587cf045e9eba')
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variant('openmp', default=False, description='Activates OpenMP support')
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variant('openmp', default=True, description='Activates OpenMP support')
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variant('mpi', default=True, description='Activates MPI support')
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depends_on('mpi')
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depends_on('blas')
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depends_on('lapack')
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depends_on('scalapack')
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depends_on('mpi', when='+mpi')
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depends_on('scalapack', when='+mpi')
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depends_on('rocblas', when='+rocm')
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depends_on('libtool', type='build')
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depends_on('python@:2', type='build', when='@:2020.05.001')
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depends_on('python@3:', type='build', when='@2020.11.001:')
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patch('python_shebang.patch', when='@:2020.05.001')
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# fails to build due to broken type-bound procedures in OMP parallel regions
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conflicts('+openmp', when='@2021.05.001: %gcc@:7.999',
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msg='ELPA-2021.05.001+ requires GCC-8+ for OpenMP support')
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conflicts('+rocm', when='@:2020.99',
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msg='ROCm support was introduced in ELPA 2021.05.001')
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conflicts('+mpi', when='+rocm',
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msg='ROCm support and MPI are not yet compatible')
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def url_for_version(self, version):
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t = 'https://elpa.mpcdf.mpg.de/html/Releases/{0}/elpa-{0}.tar.gz'
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if version < Version('2016.05.003'):
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t = 'https://elpa.mpcdf.mpg.de/elpa-{0}.tar.gz'
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return t.format(str(version))
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return ('https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/{0}/elpa-{0}.tar.gz'
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.format(str(version)))
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# override default implementation which returns static lib
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@property
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@ -73,8 +82,11 @@ def configure_args(self):
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spec = self.spec
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options = []
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options += self.with_or_without('mpi')
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# TODO: --disable-sse-assembly, --enable-sparc64, --enable-neon-arch64
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simd_features = ['vsx', 'sse', 'avx', 'avx2', 'avx512']
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simd_features = ['vsx', 'sse', 'avx', 'avx2', 'avx512',
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'sve128', 'sve256', 'sve512']
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for feature in simd_features:
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msg = '--enable-{0}' if feature in spec.target else '--disable-{0}'
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@ -111,34 +123,41 @@ def configure_args(self):
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'CFLAGS=-O3'
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])
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cuda_flag = 'nvidia-gpu' if '@2021.05.001:' in self.spec else 'gpu'
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if '+cuda' in spec:
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prefix = spec['cuda'].prefix
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options.append('--enable-gpu')
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options.append('--enable-{0}'.format(cuda_flag))
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options.append('--with-cuda-path={0}'.format(prefix))
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options.append('--with-cuda-sdk-path={0}'.format(prefix))
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cuda_arch = spec.variants['cuda_arch'].value[0]
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if cuda_arch != 'none':
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options.append('--with-GPU-compute-capability=sm_{0}'.
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format(cuda_arch))
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options.append('--with-{0}-compute-capability=sm_{1}'.
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format(cuda_flag.upper(), cuda_arch))
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else:
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options.append('--disable-gpu')
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options.append('--disable-{0}'.format(cuda_flag))
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if '+openmp' in spec:
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options.append('--enable-openmp')
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else:
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options.append('--disable-openmp')
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if '+rocm' in spec:
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options.append('--enable-amd-gpu')
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options.append('CXX={0}'.format(self.spec['hip'].hipcc))
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elif '@2021.05.001:' in self.spec:
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options.append('--disable-amd-gpu')
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options.extend([
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'CC={0}'.format(spec['mpi'].mpicc),
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'FC={0}'.format(spec['mpi'].mpifc),
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'CXX={0}'.format(spec['mpi'].mpicxx),
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options += self.enable_or_disable('openmp')
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options += [
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'LDFLAGS={0}'.format(spec['lapack'].libs.search_flags),
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'LIBS={0} {1}'.format(
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spec['lapack'].libs.link_flags, spec['blas'].libs.link_flags),
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spec['lapack'].libs.link_flags, spec['blas'].libs.link_flags)]
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if '+mpi' in self.spec:
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options += [
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'CC={0}'.format(spec['mpi'].mpicc),
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'CXX={0}'.format(spec['mpi'].mpicxx),
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'FC={0}'.format(spec['mpi'].mpifc),
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'SCALAPACK_LDFLAGS={0}'.format(spec['scalapack'].libs.joined())
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])
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]
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options.append('--disable-silent-rules')
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