Before we do it, we assume that Intel oneapi toolkit has been correctly installed and activated using source /opt/intel/oneapi/setvars.sh. Installation using Intel oneapi toolkit Show the file structure of the vasp package $ tree -L 1 . ├── arch ├── bin ├── build ├── makefile ├── makefile.include ├── README.md ├── src ├── testsuite └── tools 7 directories, 3 files Copy the makefile_include given in the arch directory to the top directory....
Installation using gcc and gfortan Below is a brief diary for my attempted installation of NWCHEM on my Debian desktop. The latest version of NWCHEM can be found on Github at https://github.com/nwchemgit/nwchem As the first, use git to pull down the latest repo, git clone https://github.com/nwchemgit/nwchem.git Here I chose version 7.2.2 so I switched to it using git checkout v7.2.2-release Then install needed libraries for NWCHEM or install them manually. In this case, I chose the former to facilitate the process....
version 7.2.2-release export NWCHEM_TOP=$PWD export NWCHEM_TARGET=LINUX64 export USE_MPI=y export NWCHEM_MODULES="all python" #MRCC_METHODS can be set to request the multireference coupled cluster capability to be included in the code, e.g. export MRCC_METHODS=y #TRUE #CCSDTQ can be set to request the CCSDTQ method and its derivatives to be included in the code, e.g. #export CCSDTQ=TRUE export PYTHONVERSION=3.11 export BLASOPT="-lopenblas -lpthread -lrt" export LAPACK_LIB=$BLASOPT export SCALAPACK_SIZE=4 export SCALAPACK="-lscalapack-openmpi" export BLAS_SIZE=4 export USE_64TO32=y export FC=gfortran export CC=gcc cd $NWCHEM_TOP/src #make clean make nwchem_config make 64_to_32 make -j 4 >& make....