I was able to build NWChem with the following script:
cd nwchem-6.6/src
export NWCHEM_TOP=/pathto/nwchem-6.6
export USE_64TO32=y
export USE_MPI=y
export FC=mpiifort
export BLAS_SIZE=8
export SCALAPACK_SIZE=8
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/pathto/python/2.7.7/
export BLASOPT="-L/pathto/mkl/lib/intel64/ -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export USE_SCALAPACK=y
export SCALAPACK="-L/pathto/mkl/lib/intel64/ -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
make nwchem_config NWCHEM_MODULES="all python"
make clean
make 64_to_32
make FC=mpiifort CC=mpiicc
But when running an example that I know works, I get the following error:
MA fatal error: MA_sizeof: invalid datatype: 128849019889
From what I read on other threads, it's as if I haven't used 64to32. How can I check that step of the compilation was successful? Or is there another reason for the error (maybe it should be BLAS_SIZE=4)? Should I still run make 64_to32
Thank you
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