The complete NWChem documentation can be found here.
The SRC only file of Nwchem 7.0.2 can be downloaded as follow.
wget https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2
To decompress this tarball file:
tar -xvfj nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2
This last would produce a nwchem-7.0.2 folder. In which case the print out ofcd nwchem-7.0.2 && pwd should be the future NWCHEM_TOP folder.
These are the basic enviromental variables to compile Nwchem with LibSci libraries and Scalapack support.
export NWCHEM_TOP=/mydir/nwchem-7.0.2
export NWCHEM_TARGET=LINUX64
export USE_CPPRESERVE=y
#minimal QM version
#export NWCHEM_MODULES="ddscf nwdft hessian property dplot cphf driver optim mp2_grad moints nwpw fft nwxc"
#lite w/DFT only version
export NWCHEM_MODULES="nwdft driver stepper property solvation"
export USE_64TO32=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_OPENMP=1
export USE_OPENMP=y
export USE_KNL=1
export INTEL_64ALIGN=1
export USE_NOIO=1
#export USE_GAGITHUB=1
export CRAYPE_LINK_TYPE=dynamic
#export ARMCI_NETWORK=MPI_TS
export ARMCI_NETWORK=MPI-PR
export USE_NOFSCHECK=Y
export BLASOPT=" "
export BLAS_SIZE=4
export BLAS_LIB=$BLASOPT
export LAPACK_LIB=$BLASOPT
export SCALAPACK=$BLASOPT
export SCALAPACK_SIZE=4
#export GA_BRANCH=hotfix/5.6.2
#export GA_STABLE=ga-5.7
#export GA_RELEASE_NO=5.7
export FC=ftn
export CC=ccTo configure and compile run:
cd $NWCHEM_TARGET/src
make nwchem_config
make
To add support for ARMCI, first, one has to configure, compile and install the ARMCI-MPI library
module swap craype-mic-knl craype-haswell
cd $NWCHEM_TOP/src/tools && ./install-armci-mpi
To compile compile Nwchem with ARMCI communication support use the follow commads
export ARMCI_NETWORK=ARMCI
export EXTERNAL_ARMCI_PATH=$NWCHEM_TOP/external-armci
module swap craype-haswell craype-mic-knl
make nwchem_config
make