From fa715c9892073fcfae5369ec740dd9d95b2ac20f Mon Sep 17 00:00:00 2001 From: Tiziano Müller Date: Mon, 9 Aug 2021 13:46:15 +0200 Subject: 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 --- var/spack/repos/builtin/packages/cp2k/package.py | 11 ++-- var/spack/repos/builtin/packages/elpa/package.py | 69 +++++++++++++++--------- 2 files changed, 52 insertions(+), 28 deletions(-) diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index ee18aa026d..2d086d22a3 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -120,7 +120,8 @@ class Cp2k(MakefilePackage, CudaPackage): depends_on('elpa~openmp', when='~openmp') 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@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'): depends_on('plumed+shared') @@ -138,11 +139,12 @@ class Cp2k(MakefilePackage, CudaPackage): # like ELPA, SCALAPACK are independent and Spack will ensure that # a consistent/compatible combination is pulled into the dependency graph. 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@: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') # sirius support was introduced in 7+ conflicts('@:6.999') @@ -299,6 +301,9 @@ class Cp2k(MakefilePackage, CudaPackage): fcflags += ['-qpreprocess', '-qstrict', '-q64'] 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: cflags.append(self.compiler.openmp_flag) cxxflags.append(self.compiler.openmp_flag) diff --git a/var/spack/repos/builtin/packages/elpa/package.py b/var/spack/repos/builtin/packages/elpa/package.py index 6ab1dab6fa..6ab9ba299a 100644 --- a/var/spack/repos/builtin/packages/elpa/package.py +++ b/var/spack/repos/builtin/packages/elpa/package.py @@ -8,12 +8,13 @@ import os from spack import * -class Elpa(AutotoolsPackage, CudaPackage): +class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage): """Eigenvalue solvers for Petaflop-Applications (ELPA)""" 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('2019.11.001', sha256='10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357') version('2019.05.002', sha256='d2eab5e5d74f53601220b00d18185670da8c00c13e1c1559ecfb0cd7cb2c4e8d') @@ -28,23 +29,31 @@ class Elpa(AutotoolsPackage, CudaPackage): version('2016.05.003', sha256='c8da50c987351514e61491e14390cdea4bdbf5b09045261991876ed5b433fca4') 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('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('python@:2', type='build', when='@:2020.05.001') depends_on('python@3:', type='build', when='@2020.11.001:') 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): - t = 'https://elpa.mpcdf.mpg.de/html/Releases/{0}/elpa-{0}.tar.gz' - if version < Version('2016.05.003'): - t = 'https://elpa.mpcdf.mpg.de/elpa-{0}.tar.gz' - return t.format(str(version)) + return ('https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/{0}/elpa-{0}.tar.gz' + .format(str(version))) # override default implementation which returns static lib @property @@ -73,8 +82,11 @@ class Elpa(AutotoolsPackage, CudaPackage): spec = self.spec options = [] + options += self.with_or_without('mpi') + # 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: msg = '--enable-{0}' if feature in spec.target else '--disable-{0}' @@ -111,34 +123,41 @@ class Elpa(AutotoolsPackage, CudaPackage): 'CFLAGS=-O3' ]) + cuda_flag = 'nvidia-gpu' if '@2021.05.001:' in self.spec else 'gpu' if '+cuda' in spec: 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-sdk-path={0}'.format(prefix)) cuda_arch = spec.variants['cuda_arch'].value[0] if cuda_arch != 'none': - options.append('--with-GPU-compute-capability=sm_{0}'. - format(cuda_arch)) + options.append('--with-{0}-compute-capability=sm_{1}'. + format(cuda_flag.upper(), cuda_arch)) else: - options.append('--disable-gpu') + options.append('--disable-{0}'.format(cuda_flag)) - if '+openmp' in spec: - options.append('--enable-openmp') - else: - options.append('--disable-openmp') + if '+rocm' in spec: + options.append('--enable-amd-gpu') + options.append('CXX={0}'.format(self.spec['hip'].hipcc)) + elif '@2021.05.001:' in self.spec: + options.append('--disable-amd-gpu') + + options += self.enable_or_disable('openmp') - options.extend([ - 'CC={0}'.format(spec['mpi'].mpicc), - 'FC={0}'.format(spec['mpi'].mpifc), - 'CXX={0}'.format(spec['mpi'].mpicxx), + options += [ 'LDFLAGS={0}'.format(spec['lapack'].libs.search_flags), 'LIBS={0} {1}'.format( - spec['lapack'].libs.link_flags, spec['blas'].libs.link_flags), - 'SCALAPACK_LDFLAGS={0}'.format(spec['scalapack'].libs.joined()) - ]) + 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()) + ] options.append('--disable-silent-rules') -- cgit v1.2.3-60-g2f50