| 3:01:56 PM PDT - Sat, May 2nd 2020 |
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finally nwchem installed with the following commands:
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export MPI_LOC="/usr/lib/x86_64-linux-gnu/openmpi"
export MPI_INCLUDE="/usr/lib/x86_64-linux-gnu/openmpi/include"
export MPI_LIB="/usr/lib/x86_64-linux-gnu/openmpi/lib"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export USE_MPI=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export BLASOPT="-L/opt/OpenBLAS/lib"
cd $NWCHEM_TOP/src
make clean
make nwchem_config NWCHEM_MODULES=all
make FC='gfortran' CC='gcc'
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