I'd like to have a serial version of NWChem 6.6 to test my builds. I've tried leaving out USE_MPI from my environment variables but the configure keeps asking for an MPI compiler
make[1]: Entering directory `/scr_sandybridge/swsides/directpkgs/nwchem-6.6/src/tools'
You must set USE_MPI and
have a working MPI installation
to compile NWChem
My script is
- !/bin/bash
rm -rf /scr_sandybridge/swsides/directpkgs/nwchem-6.6/src/tools/build
export BLASOPT="-L/scr_sandybridge/swsides/opt/contrib-webchem/lapack-sersh/lib64 -llapack -lblas -Wl,-rpath,/scr_sandybridge/swsides/opt/contrib-webchem/lapack-sersh/lib64"
export BLAS_SIZE="8"
export USE_ARUR="n"
export NWCHEM_TOP="/scr_sandybridge/swsides/directpkgs/nwchem-6.6"
export NWCHEM_TARGET="LINUX64"
echo ""
echo "-------------------------------------------------------------"
echo "Setup environment settings"
echo ""
echo "NWCHEM_TOP =$NWCHEM_TOP"
echo "NWCHEM_TARGET=$NWCHEM_TARGET"
echo "ARMCI_NETWORK=$ARMCI_NETWORK"
echo "-------------------------------------------------------------"
echo ""
echo "Running make nwchem_config..."
echo ""
make nwchem_config NWCHEM_MODULES="all"
sleep 2
echo ""
echo "Running make"
echo ""
make -j 8
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