OS : Ubuntu 18.04 (basic essential)
NWChem : nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2
gcc : apt-get install build-essential
gfortran : sudo apt-get install gfortran
openmpi : wget
https://download.open-mpi.org/release/open-mpi/v4.0/openmpi-4.0.1.tar.bz2
tar -xvf openmpi-4.0.1.tar.bz2
cd openmpi-4.0.1
./configure --prefix=/usr/local
sudo make all install
OpenBLAS : sudo apt-get install libopenblas-dev
python : sudo apt-get install python-dev
mpich : sudo apt install mpich
setenv NWCHEM_TOP /home/hong/nwchem-6.8.1
setenv NWCHEM_TARGET LINUX64
setenv ARMCI_NETWORK SOCKETS
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv BLAS_SIZE 8
setenv PYTHONHOME /usr
setenv NWCHEM_MODULES "all python"
setenv USE_NOFSCHECK TRUE
setenv USE_NOIO TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
setenv PYTHONVERSION 2.7
setenv USE_PYTHONCONFIG Y
setenv USE_INTERNALBLAS y
setenv USE_64TO32 y
setenv MPI_LOC /usr/local
setenv MPI_INCLUDE $MPI_LOC/include
setenv MPI_LIB $MPI_LOC/lib
setenv LD_LIBRARY_PATH /usr/local/lib
setenv LIBMPI "-pthread -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
cd $NWCHEM_TOP/src
make nwchem_config
cd $NWCHEM_TOP/src/tools
rm -rf ga-5.6.5.tar.gz build install ga-5.6.5
wget
https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz
make
cd $NWCHEM_TOP/src
make
cd $NWCHEM_TOP/src/tools
rm -rf build install
make
cd ../64to32blas
make clean
make
cd ..
make link
mkdir /usr/local/NWChem
mkdir /usr/local/NWChem/bin
mkdir /usr/local/NWChem/data
cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem /usr/local/NWChem/bin
cd /usr/local/NWChem/bin
chmod 755 nwchem
cd $NWCHEM_TOP/src/basis
cp -r libraries /usr/local/NWChem/data
cd $NWCHEM_TOP/src/
cp -r data /usr/local/NWChem
cd $NWCHEM_TOP/src/nwpw
cp -r libraryps /usr/local/NWChem/data
ln -s /usr/local/NWChem/data/default.nwchemrc $HOME/.nwchemrc