Building NWChem

This file documents the use of the x86 Open64 Compiler Suite.
© 2009 Advanced Micro Devices, Inc.

NWChem Info

NWChem is a a free quantum chemistry package provided by Pacific Northwest National Labs. To build NWChem, you will need to download the source, configure it, and then build and test it. These steps, and any known limitations, are described in the sections below. You can get NWChem from the NWChem website.

Download: NWChem (version 5.1).

Building NWChem

NWChem supports x86 Open64 compilers and it is already configured to use tuned optimization options specific to the x86 Open64 compiler. The regular NWChem instructions should be followed for building, installing, and running. In brief, the following steps are sufficient to build NWChem from the command line:

     	>tar -xjf nwchem-5.1.tbz
     	>cd nwchem-4.7
     	>export NWCHEM_TOP=`pwd`
     	>export NWCHEM_TARGET=LINUX64
     	>export NWCHEM_MODULES=all
     	>cd src
     	>make nwchem_config NWCHEM_MODULES=all
     	>make FC=openf90 _FC=openf90 CC=opencc

Known Limitations

If the NWChem compilation fails on the file bas_checksum.F this is probably due to an excessively long directory name. The solution to this is to reduce the depth of the directory tree or rename directories to shorten the pathname.