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Merge pull request #4165 from epfl-scitas/packages/cp2k_intel_stack_17

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cp2k: fixed compilation issues for intel stack
This commit is contained in:
Gregory Lee 2017-05-09 13:44:53 -07:00 committed by GitHub
commit cbcf0f4674
4 changed files with 82 additions and 25 deletions
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2
lib/spack/spack/file_cache.py
View File

@ -149,7 +149,7 @@ def __exit__(cm, type, value, traceback):
if value:
# remove tmp on exception & raise it
shutil.rmtree(cm.tmp_filename, True)
raise value
else:
os.rename(cm.tmp_filename, cm.orig_filename)

71
var/spack/repos/builtin/packages/cp2k/package.py
View File

@ -50,7 +50,7 @@ class Cp2k(Package):
depends_on('fftw')
depends_on('libint@:1.2', when='@3.0,4.1')
depends_on('mpi', when='+mpi')
depends_on('mpi@2:', when='+mpi')
depends_on('scalapack', when='+mpi')
depends_on('plumed+shared+mpi', when='+plumed+mpi')
depends_on('plumed+shared~mpi', when='+plumed~mpi')
@ -80,32 +80,56 @@ def install(self, spec, prefix):
optflags = {
'gcc': ['-O2',
'-ffast-math',
'-ffree-form',
'-ffree-line-length-none',
'-ftree-vectorize',
'-funroll-loops',
'-mtune=native'],
'intel': ['-O2',
'-pc64',
'-unroll',
'-heap-arrays 64']
'-unroll']
}
dflags = ['-DNDEBUG']
cppflags = [
'-D__FFTW3',
'-D__LIBINT',
spec['fftw'].headers.cpp_flags
]
if '^mpi@3:' in spec:
cppflags.append('-D__MPI_VERSION=3')
elif '^mpi@2:' in spec:
cppflags.append('-D__MPI_VERSION=2')
if '^intel-mkl' in spec:
cppflags.append('-D__FFTSG')
cflags = copy.deepcopy(optflags[self.spec.compiler.name])
cxxflags = copy.deepcopy(optflags[self.spec.compiler.name])
fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
fcflags.append(spec['fftw'].headers.cpp_flags)
fcflags.extend([
'-ffree-form',
'-ffree-line-length-none',
spec['fftw'].headers.cpp_flags
])
if '%intel' in spec:
cflags.append('-fp-model precise')
cxxflags.append('-fp-model precise')
fcflags.extend(['-fp-model source', '-heap-arrays 64'])
fftw = find_libraries('libfftw3', root=spec['fftw'].prefix.lib)
ldflags = [fftw.search_flags]
if 'superlu-dist@4.3' in spec:
ldflags = ['-Wl,--allow-multiple-definition'] + ldflags
libs = [
join_path(spec['libint'].prefix.lib, 'libint.so'),
join_path(spec['libint'].prefix.lib, 'libderiv.so'),
join_path(spec['libint'].prefix.lib, 'libr12.so')
]
if '+plumed' in self.spec:
# Include Plumed.inc in the Makefile
mkf.write('include {0}\n'.format(
@ -116,6 +140,7 @@ def install(self, spec, prefix):
'Plumed.inc')
))
# Add required macro
dflags.extend(['-D__PLUMED2'])
cppflags.extend(['-D__PLUMED2'])
libs.extend([
join_path(self.spec['plumed'].prefix.lib,
@ -130,18 +155,20 @@ def install(self, spec, prefix):
# ${CPP} <file>.F > <file>.f90
#
# and use `-fpp` instead
mkf.write('CPP = # {0.compiler.cc} -P\n'.format(self))
mkf.write('AR = xiar -r\n')
mkf.write('CPP = # {0.compiler.cc} -P\n\n'.format(self))
mkf.write('AR = xiar -r\n\n')
else:
mkf.write('CPP = {0.compiler.cc} -E\n'.format(self))
mkf.write('AR = ar -r\n')
mkf.write('CPP = {0.compiler.cc} -E\n\n'.format(self))
mkf.write('AR = ar -r\n\n')
fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
mkf.write('FC = {0}\n'.format(fc))
mkf.write('LD = {0}\n'.format(fc))
# Intel
if '%intel' in self.spec:
cppflags.extend([
'-D__INTEL_COMPILER',
'-D__INTEL',
'-D__HAS_ISO_C_BINDING',
'-D__USE_CP2K_TRACE',
'-D__MKL'
])
fcflags.extend([
@ -196,7 +223,7 @@ def install(self, spec, prefix):
libs.append(wannier)
libs.extend(scalapack)
libs.extend(self.spec['mpi'].mpicxx_shared_libs)
libs.extend(self.spec['mpi:cxx'].libs)
libs.extend(self.compiler.stdcxx_libs)
# LAPACK / BLAS
lapack = spec['lapack'].libs
@ -205,11 +232,23 @@ def install(self, spec, prefix):
ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw, lapack, blas)])
dflags.extend(cppflags)
cflags.extend(cppflags)
cxxflags.extend(cppflags)
fcflags.extend(cppflags)
# Write compiler flags to file
mkf.write('CPPFLAGS = {0}\n'.format(' '.join(cppflags)))
mkf.write('FCFLAGS = {0}\n'.format(' '.join(fcflags)))
mkf.write('LDFLAGS = {0}\n'.format(' '.join(ldflags)))
mkf.write('LIBS = {0}\n'.format(' '.join(libs)))
mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
if '%intel' in spec:
mkf.write('LDFLAGS_C = {0}\n\n'.format(
' '.join(ldflags) + ' -nofor_main')
)
mkf.write('LIBS = {0}\n\n'.format(' '.join(libs)))
with working_dir('makefiles'):
# Apparently the Makefile bases its paths on PWD

22
var/spack/repos/builtin/packages/intel-mkl/package.py
View File

@ -96,19 +96,25 @@ def lapack_libs(self):
@property
def scalapack_libs(self):
libnames = ['libmkl_scalapack']
if self.spec.satisfies('^openmpi'):
# Intel MKL does not directly depend on mpi but the scalapack
# interface does and the corresponding BLACS library changes
# depending on the MPI implementation we are using. We need then to
# inspect the root package which asked for Scalapack and check which
# MPI it depends on.
root = self.spec.root
if '^openmpi' in root:
libnames.append('libmkl_blacs_openmpi')
elif self.spec.satisfies('^mpich@1'):
elif '^mpich@1' in root:
libnames.append('libmkl_blacs')
elif self.spec.satisfies('^mpich@2:'):
elif '^mpich@2:' in root:
libnames.append('libmkl_blacs_intelmpi')
elif self.spec.satisfies('^mvapich2'):
elif '^mvapich2' in root:
libnames.append('libmkl_blacs_intelmpi')
elif self.spec.satisfies('^mpt'):
elif '^mpt' in root:
libnames.append('libmkl_blacs_sgimpt')
# TODO: ^intel-parallel-studio can mean intel mpi, a compiler or a lib
# elif self.spec.satisfies('^intel-parallel-studio'):
# libnames.append('libmkl_blacs_intelmpi')
elif '^intel-mpi' in root:
libnames.append('libmkl_blacs_intelmpi')
else:
raise InstallError("No MPI found for scalapack")

12
var/spack/repos/builtin/packages/intel-mpi/package.py
View File

@ -42,6 +42,18 @@ class IntelMpi(IntelInstaller):
provides('mpi')
@property
def mpi_libs(self):
query_parameters = self.spec.last_query.extra_parameters
libraries = ['libmpifort', 'libmpi']
if 'cxx' in query_parameters:
libraries = ['libmpicxx'] + libraries
return find_libraries(
libraries, root=self.prefix.lib64, shared=True, recurse=True
)
def install(self, spec, prefix):
self.intel_prefix = prefix
IntelInstaller.install(self, spec, prefix)