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CP2K: arch file improvements and blas-dependency simplification (#16074)

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* cp2k: prettify arch-file, call pkg-config directly

this allows to re-use the arch-file without having to load the complete
Spack environment, for example after a dev-build

* cp2k: use consistency check instead of blas lib enum

this makes using other BLAS/LAPACK implementations possible without
explicitly adding support for them

* cp2k: add basic support for Cray and XL Compilers, correct Intel fp mode

* cp2k: add myself as maintainer

* cp2k: use "master" to denote the git version

* cp2k: use spack_cc/fc/cxx when possible, set CXX explicitly

* cp2k: set __MKL when using the MKL, not just the Intel compiler

* cp2k: drop self. when referencing spec where possible

* cp2k: add forgotten elpa+openmp dep

* cp2k: set C++14 for recent versions
This commit is contained in:
Tiziano Müller 2020-04-28 02:42:33 +02:00 committed by GitHub
parent f5a5a11c77
commit 3115b5c758
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 128 additions and 76 deletions
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204
var/spack/repos/builtin/packages/cp2k/package.py
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@ -20,16 +20,16 @@ class Cp2k(MakefilePackage, CudaPackage):
git = 'https://github.com/cp2k/cp2k.git' git = 'https://github.com/cp2k/cp2k.git'
list_url = 'https://github.com/cp2k/cp2k/releases' list_url = 'https://github.com/cp2k/cp2k/releases'
maintainers = ['dev-zero']
version('7.1', sha256='ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb') version('7.1', sha256='ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb')
version('6.1', sha256='af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b') version('6.1', sha256='af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b')
version('5.1', sha256='e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412') version('5.1', sha256='e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412')
version('4.1', sha256='4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343') version('4.1', sha256='4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343')
version('3.0', sha256='1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151') version('3.0', sha256='1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151')
version('develop', branch='master', submodules="True") version('master', branch='master', submodules="True")
variant('mpi', default=True, description='Enable MPI support') variant('mpi', default=True, description='Enable MPI support')
variant('blas', default='openblas', values=('openblas', 'mkl', 'accelerate'),
description='Enable the use of OpenBlas/MKL/Accelerate')
variant('openmp', default=False, description='Enable OpenMP support') variant('openmp', default=False, description='Enable OpenMP support')
variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'), variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'),
description='Library for small matrix multiplications') description='Library for small matrix multiplications')
@ -73,18 +73,9 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('python', type='build') depends_on('python', type='build')
depends_on('fftw@3:', when='~openmp') depends_on('blas')
depends_on('fftw@3:+openmp', when='+openmp') depends_on('lapack')
depends_on('fftw-api@3')
# see #1712 for the reason to enumerate BLAS libraries here
depends_on('openblas threads=none', when='blas=openblas ~openmp')
depends_on('openblas threads=openmp', when='blas=openblas +openmp')
depends_on('lapack', when='blas=openblas ~openmp')
depends_on('intel-mkl', when="blas=mkl ~openmp")
depends_on('intel-mkl threads=openmp', when='blas=mkl +openmp')
conflicts('blas=accelerate', '+openmp') # there is no Accelerate with OpenMP support
# require libxsmm-1.11+ since 1.10 can leak file descriptors in Fortran # require libxsmm-1.11+ since 1.10 can leak file descriptors in Fortran
depends_on('libxsmm@1.11:~header-only', when='smm=libxsmm') depends_on('libxsmm@1.11:~header-only', when='smm=libxsmm')
@ -110,6 +101,7 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('cosma+cuda+scalapack', when='+cosma+cuda') depends_on('cosma+cuda+scalapack', when='+cosma+cuda')
depends_on('elpa@2011.12:2016.13+openmp', when='+openmp+elpa@:5.999') depends_on('elpa@2011.12:2016.13+openmp', when='+openmp+elpa@:5.999')
depends_on('elpa@2011.12:2017.11+openmp', when='+openmp+elpa@6.0:') depends_on('elpa@2011.12:2017.11+openmp', when='+openmp+elpa@6.0:')
depends_on('elpa@2018.05:+openmp', when='+openmp+elpa@7.0:')
depends_on('elpa@2011.12:2016.13~openmp', when='~openmp+elpa@:5.999') depends_on('elpa@2011.12:2016.13~openmp', when='~openmp+elpa@:5.999')
depends_on('elpa@2011.12:2017.11~openmp', when='~openmp+elpa@6.0:') depends_on('elpa@2011.12:2017.11~openmp', when='~openmp+elpa@6.0:')
depends_on('elpa@2018.05:~openmp', when='~openmp+elpa@7.0:') depends_on('elpa@2018.05:~openmp', when='~openmp+elpa@7.0:')
@ -150,9 +142,7 @@ class Cp2k(MakefilePackage, CudaPackage):
# CP2K needs compiler specific compilation flags, e.g. optflags # CP2K needs compiler specific compilation flags, e.g. optflags
conflicts('%clang') conflicts('%clang')
conflicts('%cray')
conflicts('%nag') conflicts('%nag')
conflicts('%xl')
@property @property
def makefile_architecture(self): def makefile_architecture(self):
@ -176,9 +166,42 @@ def makefile(self):
def archive_files(self): def archive_files(self):
return [os.path.join(self.stage.source_path, self.makefile)] return [os.path.join(self.stage.source_path, self.makefile)]
def edit(self, spec, prefix): def consistency_check(self, spec):
"""
Consistency checks.
Due to issue #1712 we can not put them into depends_on/conflicts.
"""
fftw = spec['fftw:openmp' if '+openmp' in spec else 'fftw'] if '+openmp' in spec:
if '^openblas' in spec and '^openblas threads=openmp' not in spec:
raise InstallError(
'^openblas threads=openmp required for cp2k+openmp'
' with openblas')
if '^fftw' in spec and '^fftw +openmp' not in spec:
raise InstallError(
'^fftw +openmp required for cp2k+openmp'
' with fftw')
# MKL doesn't need to be checked since they are
# OMP thread-safe when using mkl_sequential
# BUT: we should check the version of MKL IF it is used for FFTW
# since there we need at least v14 of MKL to be safe!
def edit(self, spec, prefix):
self.consistency_check(spec)
pkgconf = which('pkg-config')
if '^fftw' in spec:
fftw = spec['fftw:openmp' if '+openmp' in spec else 'fftw']
fftw_header_dir = fftw.headers.directories[0]
elif '^intel-mkl' in spec:
fftw = spec['intel-mkl']
fftw_header_dir = fftw.headers.directories[0] + '/fftw'
elif '^intel-parallel-studio+mkl' in spec:
fftw = spec['intel-parallel-studio']
fftw_header_dir = fftw.headers.directories[0] + '/fftw'
optimization_flags = { optimization_flags = {
'gcc': [ 'gcc': [
@ -186,15 +209,17 @@ def edit(self, spec, prefix):
'-funroll-loops', '-funroll-loops',
'-ftree-vectorize', '-ftree-vectorize',
], ],
'intel': ['-O2', '-pc64', '-unroll'], 'intel': ['-O2', '-pc64', '-unroll', ],
'pgi': ['-fast'], 'pgi': ['-fast'],
'cray': ['-O2'],
'xl': ['-O3'],
} }
dflags = ['-DNDEBUG'] dflags = ['-DNDEBUG']
cppflags = [ cppflags = [
'-D__LIBINT', '-D__LIBINT',
'-D__FFTW3', '-D__FFTW3',
fftw.headers.cpp_flags, '-I{0}'.format(fftw_header_dir),
] ]
if '@:6.9' in spec: if '@:6.9' in spec:
@ -220,19 +245,24 @@ def edit(self, spec, prefix):
cflags.append('-fp-model precise') cflags.append('-fp-model precise')
cxxflags.append('-fp-model precise') cxxflags.append('-fp-model precise')
fcflags += [ fcflags += [
'-fp-model source', '-fp-model precise',
'-heap-arrays 64', '-heap-arrays 64',
'-g', '-g',
'-traceback', '-traceback',
] ]
elif '%gcc' in spec: elif '%gcc' in spec:
fcflags.extend([ fcflags += [
'-ffree-form', '-ffree-form',
'-ffree-line-length-none', '-ffree-line-length-none',
'-ggdb', # make sure we get proper Fortran backtraces '-ggdb', # make sure we get proper Fortran backtraces
]) ]
elif '%pgi' in spec: elif '%pgi' in spec:
fcflags.extend(['-Mfreeform', '-Mextend']) fcflags += ['-Mfreeform', '-Mextend']
elif '%cray' in spec:
fcflags += ['-emf', '-ffree', '-hflex_mp=strict']
elif '%xl' in spec:
fcflags += ['-qpreprocess', '-qstrict', '-q64']
ldflags += ['-Wl,--allow-multiple-definition']
if '+openmp' in spec: if '+openmp' in spec:
cflags.append(self.compiler.openmp_flag) cflags.append(self.compiler.openmp_flag)
@ -241,6 +271,15 @@ def edit(self, spec, prefix):
ldflags.append(self.compiler.openmp_flag) ldflags.append(self.compiler.openmp_flag)
nvflags.append('-Xcompiler="{0}"'.format( nvflags.append('-Xcompiler="{0}"'.format(
self.compiler.openmp_flag)) self.compiler.openmp_flag))
elif '%cray' in spec: # Cray enables OpenMP by default
cflags += ['-hnoomp']
cxxflags += ['-hnoomp']
fcflags += ['-hnoomp']
ldflags += ['-hnoomp']
if '@7:' in spec: # recent versions of CP2K use C++14 CUDA code
cxxflags.append(self.compiler.cxx14_flag)
nvflags.append(self.compiler.cxx14_flag)
ldflags.append(fftw.libs.search_flags) ldflags.append(fftw.libs.search_flags)
@ -257,8 +296,8 @@ def edit(self, spec, prefix):
os.path.join(spec['libint'].libs.directories[0], 'libint.a'), os.path.join(spec['libint'].libs.directories[0], 'libint.a'),
]) ])
else: else:
fcflags += ['$(shell pkg-config --cflags libint2)'] fcflags += pkgconf('--cflags', 'libint2', output=str).split()
libs += ['$(shell pkg-config --libs libint2)'] libs += pkgconf('--libs', 'libint2', output=str).split()
if '+plumed' in self.spec: if '+plumed' in self.spec:
dflags.extend(['-D__PLUMED2']) dflags.extend(['-D__PLUMED2'])
@ -268,15 +307,16 @@ def edit(self, spec, prefix):
'libplumed.{0}'.format(dso_suffix)) 'libplumed.{0}'.format(dso_suffix))
]) ])
fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc cc = spack_cc if '~mpi' in spec else spec['mpi'].mpicc
cxx = spack_cxx if '~mpi' in spec else spec['mpi'].mpicxx
fc = spack_fc if '~mpi' in spec else spec['mpi'].mpifc
# Intel # Intel
if '%intel' in self.spec: if '%intel' in spec:
cppflags.extend([ cppflags.extend([
'-D__INTEL', '-D__INTEL',
'-D__HAS_ISO_C_BINDING', '-D__HAS_ISO_C_BINDING',
'-D__USE_CP2K_TRACE', '-D__USE_CP2K_TRACE',
'-D__MKL'
]) ])
fcflags.extend([ fcflags.extend([
'-diag-disable 8290,8291,10010,10212,11060', '-diag-disable 8290,8291,10010,10212,11060',
@ -290,9 +330,9 @@ def edit(self, spec, prefix):
ldflags.append((lapack + blas).search_flags) ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw.libs, lapack, blas)]) libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
if self.spec.variants['blas'].value == 'mkl': if '^intel-mkl' in spec or '^intel-parallel-studio+mkl' in spec:
cppflags += ['-D__MKL'] cppflags += ['-D__MKL']
elif self.spec.variants['blas'].value == 'accelerate': elif '^accelerate' in spec:
cppflags += ['-D__ACCELERATE'] cppflags += ['-D__ACCELERATE']
if '+cosma' in spec: if '+cosma' in spec:
@ -302,7 +342,7 @@ def edit(self, spec, prefix):
libs.extend(cosma) libs.extend(cosma)
# MPI # MPI
if '+mpi' in self.spec: if '+mpi' in spec:
cppflags.extend([ cppflags.extend([
'-D__parallel', '-D__parallel',
'-D__SCALAPACK' '-D__SCALAPACK'
@ -312,7 +352,7 @@ def edit(self, spec, prefix):
ldflags.append(scalapack.search_flags) ldflags.append(scalapack.search_flags)
libs.extend(scalapack) libs.extend(scalapack)
libs.extend(self.spec['mpi:cxx'].libs) libs.extend(spec['mpi:cxx'].libs)
libs.extend(self.compiler.stdcxx_libs) libs.extend(self.compiler.stdcxx_libs)
if 'wannier90' in spec: if 'wannier90' in spec:
@ -331,10 +371,10 @@ def edit(self, spec, prefix):
ldflags.append(libxc.libs.search_flags) ldflags.append(libxc.libs.search_flags)
libs.append(str(libxc.libs)) libs.append(str(libxc.libs))
else: else:
fcflags += ['$(shell pkg-config --cflags libxcf03)'] fcflags += pkgconf('--cflags', 'libxcf03', output=str).split()
libs += ['$(shell pkg-config --libs libxcf03)'] libs += pkgconf('--libs', 'libxcf03', output=str).split()
if '+pexsi' in self.spec: if '+pexsi' in spec:
cppflags.append('-D__LIBPEXSI') cppflags.append('-D__LIBPEXSI')
fcflags.append('-I' + os.path.join( fcflags.append('-I' + os.path.join(
spec['pexsi'].prefix, 'fortran')) spec['pexsi'].prefix, 'fortran'))
@ -353,7 +393,7 @@ def edit(self, spec, prefix):
), ),
]) ])
if '+elpa' in self.spec: if '+elpa' in spec:
elpa = spec['elpa'] elpa = spec['elpa']
elpa_suffix = '_openmp' if '+openmp' in elpa else '' elpa_suffix = '_openmp' if '+openmp' in elpa else ''
elpa_incdir = elpa.headers.directories[0] elpa_incdir = elpa.headers.directories[0]
@ -377,27 +417,27 @@ def edit(self, spec, prefix):
int(elpa.version[1]))) int(elpa.version[1])))
fcflags += ['-I{0}'.format(os.path.join(elpa_incdir, 'elpa'))] fcflags += ['-I{0}'.format(os.path.join(elpa_incdir, 'elpa'))]
if self.spec.satisfies('+sirius'): if spec.satisfies('+sirius'):
sirius = spec['sirius'] sirius = spec['sirius']
cppflags.append('-D__SIRIUS') cppflags.append('-D__SIRIUS')
fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))] fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))]
libs += list(sirius.libs) libs += list(sirius.libs)
if self.spec.satisfies('+cuda'): if spec.satisfies('+cuda'):
cppflags += ['-D__ACC'] cppflags += ['-D__ACC']
libs += ['-lcudart', '-lnvrtc', '-lcuda'] libs += ['-lcudart', '-lnvrtc', '-lcuda']
if self.spec.satisfies('+cuda_blas'): if spec.satisfies('+cuda_blas'):
cppflags += ['-D__DBCSR_ACC=2'] cppflags += ['-D__DBCSR_ACC=2']
libs += ['-lcublas'] libs += ['-lcublas']
else: else:
cppflags += ['-D__DBCSR_ACC'] cppflags += ['-D__DBCSR_ACC']
if self.spec.satisfies('+cuda_fft'): if spec.satisfies('+cuda_fft'):
cppflags += ['-D__PW_CUDA'] cppflags += ['-D__PW_CUDA']
libs += ['-lcufft', '-lcublas'] libs += ['-lcufft', '-lcublas']
cuda_arch = self.spec.variants['cuda_arch'].value cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch: if cuda_arch:
gpuver = { gpuver = {
'35': 'K40', '35': 'K40',
@ -407,7 +447,7 @@ def edit(self, spec, prefix):
}[cuda_arch] }[cuda_arch]
if (cuda_arch == '35' if (cuda_arch == '35'
and self.spec.satisfies('+cuda_arch_35_k20x')): and spec.satisfies('+cuda_arch_35_k20x')):
gpuver = 'K20X' gpuver = 'K20X'
if 'smm=libsmm' in spec: if 'smm=libsmm' in spec:
@ -430,12 +470,12 @@ def edit(self, spec, prefix):
libs.append('-lsmm') libs.append('-lsmm')
elif 'smm=libxsmm' in spec: elif 'smm=libxsmm' in spec:
cppflags.extend([ cppflags += ['-D__LIBXSMM']
'-D__LIBXSMM', cppflags += pkgconf('--cflags-only-other', 'libxsmmf',
'$(shell pkg-config --cflags-only-other libxsmmf)', output=str).split()
]) fcflags += pkgconf('--cflags-only-I', 'libxsmmf',
fcflags.append('$(shell pkg-config --cflags-only-I libxsmmf)') output=str).split()
libs.append('$(shell pkg-config --libs libxsmmf)') libs += pkgconf('--libs', 'libxsmmf', output=str).split()
dflags.extend(cppflags) dflags.extend(cppflags)
cflags.extend(cppflags) cflags.extend(cppflags)
@ -444,14 +484,21 @@ def edit(self, spec, prefix):
nvflags.extend(cppflags) nvflags.extend(cppflags)
with open(self.makefile, 'w') as mkf: with open(self.makefile, 'w') as mkf:
if '+plumed' in self.spec: if '+plumed' in spec:
# Include Plumed.inc in the Makefile mkf.write('# include Plumed.inc as recommended by'
'PLUMED to include libraries and flags')
mkf.write('include {0}\n'.format( mkf.write('include {0}\n'.format(
self.spec['plumed'].package.plumed_inc spec['plumed'].package.plumed_inc
)) ))
mkf.write('CC = {0.compiler.cc}\n'.format(self)) mkf.write('\n# COMPILER, LINKER, TOOLS\n\n')
if '%intel' in self.spec: mkf.write('FC = {0}\n'
'CC = {1}\n'
'CXX = {2}\n'
'LD = {3}\n'
.format(fc, cc, cxx, fc))
if '%intel' in spec:
intel_bin_dir = ancestor(self.compiler.cc) intel_bin_dir = ancestor(self.compiler.cc)
# CPP is a commented command in Intel arch of CP2K # CPP is a commented command in Intel arch of CP2K
# This is the hack through which cp2k developers avoid doing : # This is the hack through which cp2k developers avoid doing :
@ -459,33 +506,38 @@ def edit(self, spec, prefix):
# ${CPP} <file>.F > <file>.f90 # ${CPP} <file>.F > <file>.f90
# #
# and use `-fpp` instead # and use `-fpp` instead
mkf.write('CPP = # {0.compiler.cc} -P\n\n'.format(self)) mkf.write('CPP = # {0} -P\n'.format(spack_cc))
mkf.write('AR = {0}/xiar -r\n\n'.format(intel_bin_dir)) mkf.write('AR = {0}/xiar -r\n'.format(intel_bin_dir))
else: else:
mkf.write('CPP = # {0.compiler.cc} -E\n\n'.format(self)) mkf.write('CPP = # {0} -E\n'.format(spack_cc))
mkf.write('AR = ar -r\n\n') mkf.write('AR = ar -r\n')
mkf.write('FC = {0}\n'.format(fc))
mkf.write('LD = {0}\n'.format(fc))
if self.spec.satisfies('+cuda'): if spec.satisfies('+cuda'):
mkf.write('NVCC = {0}\n'.format( mkf.write('NVCC = {0}\n'.format(
os.path.join(self.spec['cuda'].prefix, 'bin', 'nvcc'))) os.path.join(spec['cuda'].prefix, 'bin', 'nvcc')))
# Write compiler flags to file # Write compiler flags to file
mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags))) def fflags(var, lst):
mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags))) return '{0} = {1}\n\n'.format(
mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags))) var,
mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags))) ' \\\n\t'.join(lst))
mkf.write('NVFLAGS = {0}\n\n'.format(' '.join(nvflags)))
mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags))) mkf.write('\n# FLAGS & LIBRARIES\n')
mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags))) mkf.write(fflags('DFLAGS', dflags))
mkf.write(fflags('CPPFLAGS', cppflags))
mkf.write(fflags('CFLAGS', cflags))
mkf.write(fflags('CXXFLAGS', cxxflags))
mkf.write(fflags('NVFLAGS', nvflags))
mkf.write(fflags('FCFLAGS', fcflags))
mkf.write(fflags('LDFLAGS', ldflags))
mkf.write(fflags('LIBS', libs))
if '%intel' in spec: if '%intel' in spec:
mkf.write('LDFLAGS_C = {0}\n\n'.format( mkf.write(fflags('LDFLAGS_C', ldflags + ['-nofor_main']))
' '.join(ldflags) + ' -nofor_main')
) mkf.write('# CP2K-specific flags\n\n')
mkf.write('LIBS = {0}\n\n'.format(' '.join(libs))) mkf.write('GPUVER = {0}\n'.format(gpuver))
mkf.write('GPUVER = {0}\n\n'.format(gpuver)) mkf.write('DATA_DIR = {0}\n'.format(self.prefix.share.data))
mkf.write('DATA_DIR = {0}\n\n'.format(self.prefix.share.data))
@property @property
def build_directory(self): def build_directory(self):