WIP: NWChem with patch and prerequisite GlobalArrays for Flexiblas. #85
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| configopts = ' --with-mpi --enable-i8' | ||
| configopts += ' --with-blas8="-lflexiblas"' | ||
| configopts += ' --with-scalapack="-lflexiblas -lpthread -lm -ldl"' |
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try this:
configopts += ' --with-blas8="-lflexiblas64_intel"'
configopts += ' --with-scalapack="-lscalapack64"'
to get ILP64 versions of both
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| dependencies = [ | ||
| ('GlobalArrays', '5.8.2'), | ||
| ('Python', '3.12.3'), |
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why 3.12.3? We still have 3.11 as default, so I'd use 3.11.5.
(it's not a good candidate for multidep since nwchem directly links to libpython)
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Yeah, I initially stole the recipe from the upstream easyfolks, and that is the python version they were using. That's the only reason.
| preconfigopts = 'export EXTRA_LIBS=-lutil && '\ | ||
| 'export BLASOPT=-lflexiblas && '\ | ||
| 'export LAPACK_LIB=-lflexiblas && '\ | ||
| 'export USE_SCALAPACK=n && ' |
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the BLASOPT/LAPACK_LIB/USE_SCALAPACK here is ignored, unfortunately.
You'll have to override the easyblock using:
buildopts = 'BLASOPT=-lflexiblas64_intel LAPACK_LIB=-lflexiblas64_intel SCALAPACK=-lscalapack64 '
buildopts += 'EXTERNAL_GA_PATH=$EBROOTGLOBALARRAYS '
buildopts += 'COPTIMIZE="$CFLAGS" FOPTIMIZE="$FFLAGS" '
buildopts += 'USE_SCALAPACK_I8=y BLAS_SIZE=8 LAPACK_SIZE=8 SCALAPACK_SIZE=8 FC="$F77" nwchem_config #'
notice the # a the end, otherwise the easyblock stuff will come after, overriding our flexiblas64 etc. Alternatively I need to teach the framework about libscalapack64.so
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@bartoldeman I've tried your changes (pushed to this PR), but still half of the tests fail. |
This builds, but the tests fails. Likely an issue with flexiblas.
Instructions: build the included GlobalArrays first.