diff options
| -rw-r--r-- | lib/spack/spack/file_cache.py | 2 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 71 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/intel-mkl/package.py | 22 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/intel-mpi/package.py | 12 |
4 files changed, 82 insertions, 25 deletions
diff --git a/lib/spack/spack/file_cache.py b/lib/spack/spack/file_cache.py index e37f77d68d..95a8bc7ce6 100644 --- a/lib/spack/spack/file_cache.py +++ b/lib/spack/spack/file_cache.py @@ -149,7 +149,7 @@ class FileCache(object): 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) 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) |