Compiling/Running NWChem 6.8.1 over Intel Omni-Path and NVidia P100 offload


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Forum Vet
10:01:52 AM PDT - Mon, Apr 2nd 2018
I would try the following

export BLAS_SIZE=8
export SCALAPACK_SIZE=8
cd $NWCHEM_TOP/src/tools
make clean
rm -rf build install
make FC=ifort
cd ..
make FC=ifort link