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authorMassimiliano Culpo <massimiliano.culpo@googlemail.com>2017-05-05 18:24:04 +0200
committeralalazo <massimiliano.culpo@googlemail.com>2017-05-09 18:46:42 +0200
commit306f158c733801cda6eacf74e3349b510cf90867 (patch)
treef83a8e047b9ba12a4977687a2b027dde28c08033 /var
parent4b866c6395a84eb60fa17029f0e6d0c549b6780a (diff)
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cp2k: fixed compilation issues for intel stack
Added DFLAGS to the `make.inc` file being written. These macros are also added to the language specific variables like CFLAGS, CXXFLAGS and FCFLAGS. Changed `spec.satisfies('foo')` with `'foo' in spec` in `intel-mkl`, see #4135. Added a basic build interface to `intel-mpi`.
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/cp2k/package.py71
-rw-r--r--var/spack/repos/builtin/packages/intel-mkl/package.py22
-rw-r--r--var/spack/repos/builtin/packages/intel-mpi/package.py12
3 files changed, 81 insertions, 24 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 06e4697904..00d6052121 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -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 @@ class Cp2k(Package):
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 @@ class Cp2k(Package):
'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 @@ class Cp2k(Package):
# ${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 @@ class Cp2k(Package):
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 @@ class Cp2k(Package):
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
diff --git a/var/spack/repos/builtin/packages/intel-mkl/package.py b/var/spack/repos/builtin/packages/intel-mkl/package.py
index 7f0f8e0eb5..bbc50ca424 100644
--- a/var/spack/repos/builtin/packages/intel-mkl/package.py
+++ b/var/spack/repos/builtin/packages/intel-mkl/package.py
@@ -96,19 +96,25 @@ class IntelMkl(IntelInstaller):
@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")
diff --git a/var/spack/repos/builtin/packages/intel-mpi/package.py b/var/spack/repos/builtin/packages/intel-mpi/package.py
index c4d3df8f74..0336f426be 100644
--- a/var/spack/repos/builtin/packages/intel-mpi/package.py
+++ b/var/spack/repos/builtin/packages/intel-mpi/package.py
@@ -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)