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cp2k: update elpa and sirius dependencies, fix build with mpich and gcc@10 (#24376)

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* 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
This commit is contained in:
Tiziano Müller 2021-08-09 13:46:15 +02:00 committed by GitHub
parent 80473283f3
commit fa715c9892
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 52 additions and 28 deletions
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11
var/spack/repos/builtin/packages/cp2k/package.py
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@ -120,7 +120,8 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('elpa~openmp', when='~openmp') depends_on('elpa~openmp', when='~openmp')
depends_on('elpa@2011.12:2016.13', when='@:5.999') depends_on('elpa@2011.12:2016.13', when='@:5.999')
depends_on('elpa@2011.12:2017.11', when='@6.0:6.999') depends_on('elpa@2011.12:2017.11', when='@6.0:6.999')
depends_on('elpa@2018.05:', when='@7.0:') depends_on('elpa@2018.05:2020.11.001', when='@7.0:8.2')
depends_on('elpa@2021.05:', when='@8.3:')
with when('+plumed'): with when('+plumed'):
depends_on('plumed+shared') depends_on('plumed+shared')
@ -138,11 +139,12 @@ class Cp2k(MakefilePackage, CudaPackage):
# like ELPA, SCALAPACK are independent and Spack will ensure that # like ELPA, SCALAPACK are independent and Spack will ensure that
# a consistent/compatible combination is pulled into the dependency graph. # a consistent/compatible combination is pulled into the dependency graph.
with when('+sirius'): with when('+sirius'):
depends_on('sirius+fortran+vdwxc+shared') depends_on('sirius+fortran+shared')
depends_on('sirius+openmp', when='+openmp') depends_on('sirius+openmp', when='+openmp')
depends_on('sirius~openmp', when='~openmp') depends_on('sirius~openmp', when='~openmp')
depends_on('sirius@:6.999', when='@:7.999') depends_on('sirius@:6.999', when='@:7.999')
depends_on('sirius@7:', when='@8:') depends_on('sirius@7:7.0.999', when='@8:8.2')
depends_on('sirius@7.2:', when='@8.3:')
conflicts('~mpi') conflicts('~mpi')
# sirius support was introduced in 7+ # sirius support was introduced in 7+
conflicts('@:6.999') conflicts('@:6.999')
@ -299,6 +301,9 @@ def edit(self, spec, prefix):
fcflags += ['-qpreprocess', '-qstrict', '-q64'] fcflags += ['-qpreprocess', '-qstrict', '-q64']
ldflags += ['-Wl,--allow-multiple-definition'] ldflags += ['-Wl,--allow-multiple-definition']
if '%gcc@10: +mpi' in spec and spec['mpi'].name in ['mpich', 'cray-mpich']:
fcflags += ['-fallow-argument-mismatch'] # https://github.com/pmodels/mpich/issues/4300
if '+openmp' in spec: if '+openmp' in spec:
cflags.append(self.compiler.openmp_flag) cflags.append(self.compiler.openmp_flag)
cxxflags.append(self.compiler.openmp_flag) cxxflags.append(self.compiler.openmp_flag)

67
var/spack/repos/builtin/packages/elpa/package.py
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@ -8,12 +8,13 @@
from spack import * from spack import *
class Elpa(AutotoolsPackage, CudaPackage): class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
"""Eigenvalue solvers for Petaflop-Applications (ELPA)""" """Eigenvalue solvers for Petaflop-Applications (ELPA)"""
homepage = 'https://elpa.mpcdf.mpg.de/' homepage = 'https://elpa.mpcdf.mpg.de/'
url = 'https://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz' url = 'https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2015.11.001/elpa-2015.11.001.tar.gz'
version('2021.05.001', sha256='a4f1a4e3964f2473a5f8177f2091a9da5c6b5ef9280b8272dfefcbc3aad44d41')
version('2020.05.001', sha256='66ff1cf332ce1c82075dc7b5587ae72511d2bcb3a45322c94af6b01996439ce5') version('2020.05.001', sha256='66ff1cf332ce1c82075dc7b5587ae72511d2bcb3a45322c94af6b01996439ce5')
version('2019.11.001', sha256='10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357') version('2019.11.001', sha256='10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357')
version('2019.05.002', sha256='d2eab5e5d74f53601220b00d18185670da8c00c13e1c1559ecfb0cd7cb2c4e8d') version('2019.05.002', sha256='d2eab5e5d74f53601220b00d18185670da8c00c13e1c1559ecfb0cd7cb2c4e8d')
@ -28,23 +29,31 @@ class Elpa(AutotoolsPackage, CudaPackage):
version('2016.05.003', sha256='c8da50c987351514e61491e14390cdea4bdbf5b09045261991876ed5b433fca4') version('2016.05.003', sha256='c8da50c987351514e61491e14390cdea4bdbf5b09045261991876ed5b433fca4')
version('2015.11.001', sha256='c0761a92a31c08a4009c9688c85fc3fc8fde9b6ce05e514c3e1587cf045e9eba') version('2015.11.001', sha256='c0761a92a31c08a4009c9688c85fc3fc8fde9b6ce05e514c3e1587cf045e9eba')
variant('openmp', default=False, description='Activates OpenMP support') variant('openmp', default=True, description='Activates OpenMP support')
variant('mpi', default=True, description='Activates MPI support')
depends_on('mpi')
depends_on('blas') depends_on('blas')
depends_on('lapack') depends_on('lapack')
depends_on('scalapack') depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+mpi')
depends_on('rocblas', when='+rocm')
depends_on('libtool', type='build') depends_on('libtool', type='build')
depends_on('python@:2', type='build', when='@:2020.05.001') depends_on('python@:2', type='build', when='@:2020.05.001')
depends_on('python@3:', type='build', when='@2020.11.001:') depends_on('python@3:', type='build', when='@2020.11.001:')
patch('python_shebang.patch', when='@:2020.05.001') patch('python_shebang.patch', when='@:2020.05.001')
# fails to build due to broken type-bound procedures in OMP parallel regions
conflicts('+openmp', when='@2021.05.001: %gcc@:7.999',
msg='ELPA-2021.05.001+ requires GCC-8+ for OpenMP support')
conflicts('+rocm', when='@:2020.99',
msg='ROCm support was introduced in ELPA 2021.05.001')
conflicts('+mpi', when='+rocm',
msg='ROCm support and MPI are not yet compatible')
def url_for_version(self, version): def url_for_version(self, version):
t = 'https://elpa.mpcdf.mpg.de/html/Releases/{0}/elpa-{0}.tar.gz' return ('https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/{0}/elpa-{0}.tar.gz'
if version < Version('2016.05.003'): .format(str(version)))
t = 'https://elpa.mpcdf.mpg.de/elpa-{0}.tar.gz'
return t.format(str(version))
# override default implementation which returns static lib # override default implementation which returns static lib
@property @property
@ -73,8 +82,11 @@ def configure_args(self):
spec = self.spec spec = self.spec
options = [] options = []
options += self.with_or_without('mpi')
# TODO: --disable-sse-assembly, --enable-sparc64, --enable-neon-arch64 # TODO: --disable-sse-assembly, --enable-sparc64, --enable-neon-arch64
simd_features = ['vsx', 'sse', 'avx', 'avx2', 'avx512'] simd_features = ['vsx', 'sse', 'avx', 'avx2', 'avx512',
'sve128', 'sve256', 'sve512']
for feature in simd_features: for feature in simd_features:
msg = '--enable-{0}' if feature in spec.target else '--disable-{0}' msg = '--enable-{0}' if feature in spec.target else '--disable-{0}'
@ -111,34 +123,41 @@ def configure_args(self):
'CFLAGS=-O3' 'CFLAGS=-O3'
]) ])
cuda_flag = 'nvidia-gpu' if '@2021.05.001:' in self.spec else 'gpu'
if '+cuda' in spec: if '+cuda' in spec:
prefix = spec['cuda'].prefix prefix = spec['cuda'].prefix
options.append('--enable-gpu') options.append('--enable-{0}'.format(cuda_flag))
options.append('--with-cuda-path={0}'.format(prefix)) options.append('--with-cuda-path={0}'.format(prefix))
options.append('--with-cuda-sdk-path={0}'.format(prefix)) options.append('--with-cuda-sdk-path={0}'.format(prefix))
cuda_arch = spec.variants['cuda_arch'].value[0] cuda_arch = spec.variants['cuda_arch'].value[0]
if cuda_arch != 'none': if cuda_arch != 'none':
options.append('--with-GPU-compute-capability=sm_{0}'. options.append('--with-{0}-compute-capability=sm_{1}'.
format(cuda_arch)) format(cuda_flag.upper(), cuda_arch))
else: else:
options.append('--disable-gpu') options.append('--disable-{0}'.format(cuda_flag))
if '+openmp' in spec: if '+rocm' in spec:
options.append('--enable-openmp') options.append('--enable-amd-gpu')
else: options.append('CXX={0}'.format(self.spec['hip'].hipcc))
options.append('--disable-openmp') elif '@2021.05.001:' in self.spec:
options.append('--disable-amd-gpu')
options.extend([ options += self.enable_or_disable('openmp')
'CC={0}'.format(spec['mpi'].mpicc),
'FC={0}'.format(spec['mpi'].mpifc), options += [
'CXX={0}'.format(spec['mpi'].mpicxx),
'LDFLAGS={0}'.format(spec['lapack'].libs.search_flags), 'LDFLAGS={0}'.format(spec['lapack'].libs.search_flags),
'LIBS={0} {1}'.format( 'LIBS={0} {1}'.format(
spec['lapack'].libs.link_flags, spec['blas'].libs.link_flags), spec['lapack'].libs.link_flags, spec['blas'].libs.link_flags)]
if '+mpi' in self.spec:
options += [
'CC={0}'.format(spec['mpi'].mpicc),
'CXX={0}'.format(spec['mpi'].mpicxx),
'FC={0}'.format(spec['mpi'].mpifc),
'SCALAPACK_LDFLAGS={0}'.format(spec['scalapack'].libs.joined()) 'SCALAPACK_LDFLAGS={0}'.format(spec['scalapack'].libs.joined())
]) ]
options.append('--disable-silent-rules') options.append('--disable-silent-rules')