Merge pull request #4165 from epfl-scitas/packages/cp2k_intel_stack_17
cp2k: fixed compilation issues for intel stack
This commit is contained in:
Gregory Lee
@@ -149,7 +149,7 @@ def __exit__(cm, type, value, traceback):
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if value:
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# remove tmp on exception & raise it
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shutil.rmtree(cm.tmp_filename, True)
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raise value
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else:
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os.rename(cm.tmp_filename, cm.orig_filename)
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@@ -50,7 +50,7 @@ class Cp2k(Package):
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depends_on('fftw')
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depends_on('libint@:1.2', when='@3.0,4.1')
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depends_on('mpi', when='+mpi')
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depends_on('mpi@2:', when='+mpi')
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depends_on('scalapack', when='+mpi')
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depends_on('plumed+shared+mpi', when='+plumed+mpi')
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depends_on('plumed+shared~mpi', when='+plumed~mpi')
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@@ -80,32 +80,56 @@ def install(self, spec, prefix):
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optflags = {
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'gcc': ['-O2',
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'-ffast-math',
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'-ffree-form',
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'-ffree-line-length-none',
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'-ftree-vectorize',
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'-funroll-loops',
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'-mtune=native'],
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'intel': ['-O2',
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'-pc64',
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'-unroll',
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'-heap-arrays 64']
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'-unroll']
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}
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dflags = ['-DNDEBUG']
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cppflags = [
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'-D__FFTW3',
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'-D__LIBINT',
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spec['fftw'].headers.cpp_flags
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]
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if '^mpi@3:' in spec:
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cppflags.append('-D__MPI_VERSION=3')
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elif '^mpi@2:' in spec:
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cppflags.append('-D__MPI_VERSION=2')
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if '^intel-mkl' in spec:
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cppflags.append('-D__FFTSG')
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cflags = copy.deepcopy(optflags[self.spec.compiler.name])
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cxxflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags = copy.deepcopy(optflags[self.spec.compiler.name])
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fcflags.append(spec['fftw'].headers.cpp_flags)
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fcflags.extend([
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'-ffree-form',
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'-ffree-line-length-none',
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spec['fftw'].headers.cpp_flags
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])
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if '%intel' in spec:
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cflags.append('-fp-model precise')
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cxxflags.append('-fp-model precise')
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fcflags.extend(['-fp-model source', '-heap-arrays 64'])
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fftw = find_libraries('libfftw3', root=spec['fftw'].prefix.lib)
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ldflags = [fftw.search_flags]
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if 'superlu-dist@4.3' in spec:
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ldflags = ['-Wl,--allow-multiple-definition'] + ldflags
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libs = [
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join_path(spec['libint'].prefix.lib, 'libint.so'),
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join_path(spec['libint'].prefix.lib, 'libderiv.so'),
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join_path(spec['libint'].prefix.lib, 'libr12.so')
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]
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if '+plumed' in self.spec:
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# Include Plumed.inc in the Makefile
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mkf.write('include {0}\n'.format(
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@@ -116,6 +140,7 @@ def install(self, spec, prefix):
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'Plumed.inc')
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))
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# Add required macro
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dflags.extend(['-D__PLUMED2'])
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cppflags.extend(['-D__PLUMED2'])
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libs.extend([
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join_path(self.spec['plumed'].prefix.lib,
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@@ -130,18 +155,20 @@ def install(self, spec, prefix):
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# ${CPP} <file>.F > <file>.f90
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#
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# and use `-fpp` instead
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mkf.write('CPP = # {0.compiler.cc} -P\n'.format(self))
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mkf.write('AR = xiar -r\n')
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mkf.write('CPP = # {0.compiler.cc} -P\n\n'.format(self))
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mkf.write('AR = xiar -r\n\n')
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else:
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mkf.write('CPP = {0.compiler.cc} -E\n'.format(self))
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mkf.write('AR = ar -r\n')
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mkf.write('CPP = {0.compiler.cc} -E\n\n'.format(self))
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mkf.write('AR = ar -r\n\n')
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fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
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mkf.write('FC = {0}\n'.format(fc))
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mkf.write('LD = {0}\n'.format(fc))
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# Intel
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if '%intel' in self.spec:
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cppflags.extend([
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'-D__INTEL_COMPILER',
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'-D__INTEL',
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'-D__HAS_ISO_C_BINDING',
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'-D__USE_CP2K_TRACE',
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'-D__MKL'
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])
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fcflags.extend([
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@@ -196,7 +223,7 @@ def install(self, spec, prefix):
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libs.append(wannier)
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libs.extend(scalapack)
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libs.extend(self.spec['mpi'].mpicxx_shared_libs)
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libs.extend(self.spec['mpi:cxx'].libs)
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libs.extend(self.compiler.stdcxx_libs)
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# LAPACK / BLAS
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lapack = spec['lapack'].libs
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@@ -205,11 +232,23 @@ def install(self, spec, prefix):
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ldflags.append((lapack + blas).search_flags)
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libs.extend([str(x) for x in (fftw, lapack, blas)])
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dflags.extend(cppflags)
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cflags.extend(cppflags)
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cxxflags.extend(cppflags)
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fcflags.extend(cppflags)
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# Write compiler flags to file
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mkf.write('CPPFLAGS = {0}\n'.format(' '.join(cppflags)))
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mkf.write('FCFLAGS = {0}\n'.format(' '.join(fcflags)))
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mkf.write('LDFLAGS = {0}\n'.format(' '.join(ldflags)))
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mkf.write('LIBS = {0}\n'.format(' '.join(libs)))
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mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
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mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
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mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
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mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
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mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
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mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
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if '%intel' in spec:
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mkf.write('LDFLAGS_C = {0}\n\n'.format(
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' '.join(ldflags) + ' -nofor_main')
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)
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mkf.write('LIBS = {0}\n\n'.format(' '.join(libs)))
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with working_dir('makefiles'):
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# Apparently the Makefile bases its paths on PWD
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@@ -96,19 +96,25 @@ def lapack_libs(self):
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@property
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def scalapack_libs(self):
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libnames = ['libmkl_scalapack']
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if self.spec.satisfies('^openmpi'):
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# Intel MKL does not directly depend on mpi but the scalapack
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# interface does and the corresponding BLACS library changes
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# depending on the MPI implementation we are using. We need then to
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# inspect the root package which asked for Scalapack and check which
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# MPI it depends on.
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root = self.spec.root
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if '^openmpi' in root:
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libnames.append('libmkl_blacs_openmpi')
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elif self.spec.satisfies('^mpich@1'):
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elif '^mpich@1' in root:
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libnames.append('libmkl_blacs')
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elif self.spec.satisfies('^mpich@2:'):
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elif '^mpich@2:' in root:
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libnames.append('libmkl_blacs_intelmpi')
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elif self.spec.satisfies('^mvapich2'):
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elif '^mvapich2' in root:
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libnames.append('libmkl_blacs_intelmpi')
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elif self.spec.satisfies('^mpt'):
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elif '^mpt' in root:
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libnames.append('libmkl_blacs_sgimpt')
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# TODO: ^intel-parallel-studio can mean intel mpi, a compiler or a lib
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# elif self.spec.satisfies('^intel-parallel-studio'):
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# libnames.append('libmkl_blacs_intelmpi')
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elif '^intel-mpi' in root:
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libnames.append('libmkl_blacs_intelmpi')
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else:
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raise InstallError("No MPI found for scalapack")
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@@ -42,6 +42,18 @@ class IntelMpi(IntelInstaller):
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provides('mpi')
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@property
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def mpi_libs(self):
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query_parameters = self.spec.last_query.extra_parameters
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libraries = ['libmpifort', 'libmpi']
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if 'cxx' in query_parameters:
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libraries = ['libmpicxx'] + libraries
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return find_libraries(
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libraries, root=self.prefix.lib64, shared=True, recurse=True
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)
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def install(self, spec, prefix):
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self.intel_prefix = prefix
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IntelInstaller.install(self, spec, prefix)
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