Compilation and Installation

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Set the environment variables.

   export CC=`which clang`
   export CXX=`which clang++`
   export FC=`which flang`

3. Decompress the NWChem installation package.

   cd /path/to/NWCHEM
   tar -zxvf nwchem-6.8.1-release.tar.gz

4. Go to the directory generated after the decompression.

   cd nwchem-6.8.1-release

5. Decompress the GlobalArray installation package to the src/tools directory.

   cd src/tools
   wget https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz
   tar -zxvf ga-5.6.5.tar.gz

6. Perform the configuration.

   export NWCHEM_TOP=/path/to/NWCHEM/nwchem-6.8.1-release
   export NWCHEM_TARGET=LINUX64
   export NWCHEM_MODULES=all
   export USE_MPI=y
   export USE_INTERNALBLAS=y

7. Perform the compilation and installation.

   cd /path/to/NWCHEM/nwchem-6.8.1-release/src
   make nwchem_config
   make FC=flang >& make.log

8. Add the environment variables.

   export PATH=/path/to/NWCHEM/nwchem-6.8.1-release/bin/LINUX64:$PATH