SCF energy of the NWChem sample (H2O)

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Forum Vet

11:34:36 AM PDT - Fri, Jun 28th 2019

I would suggest the following changes


setenv BLAS_SIZE 8
setenv PYTHONHOME /usr
unsetenv MPI_LIB 
unsetenv LIBMPI
unsetenv MPI_INCLUDE
unsetenv LD_LIBRARY_PATH

cd $NWCHEM_TOP/src/tools
rm -rf build install
make
cd ../64to32blas
make clean
make
cd ..
make link