Compiling and Installing NWChem

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following commands to set environment variables:

   export CC=`which gcc`
   export CXX=`which g++`
   export FC=`which gfortran`

3. Run the following command to decompress the NWChem installation package:

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

4. Run the following command to switch to the directory generated after the package is decompressed:

   cd NWChem-6.8.1-release

5. Run the following commands to decompress the GlobalArray installation package to the src/tools directory:

   cd src/tools
   cp ga-5.6.5.tar.gz /path/to/NWCHEM/NWChem-6.8.1-release/src/tools ./
   tar -zxvf ga-5.6.5.tar.gz

6. Run the following command to perform 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. Run the following commands to perform compilation and installation:

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

8. Run the following command to add the environment variables:

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