PGI Guide to NWChem

This guide is intended to help build the NWChem computational chemistry package for 64 bit Linux using PGI 2011 compilers.

Version Information

This guide was created for NWCHEM 6.0 compiled using the PGI 2011 compilers.

Application Notes

Information about NWChem can be found on the NWChem website.

"NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters "

Obtaining the Source Code

NWChem source code is available from the NWChem-sw site.



Building NWChem

  1. Untar the NWChem package and set up the build environment:

      tar -xvzf Nwchem-6.0.tar.gz
      cd nwchem-6.0
      export NWCHEM_TOP=`pwd`
      cd src
      make nwchem_config NWCHEM_MODULES=all
  2. NWChem is set up to use GCC for the small C portions of the code, and PGI for the Fortran portions. To build the code:

      env FC=pgfortran make
  3. The executables will end up in the directory $(NWCHEM_TOP)/bin

Known Issues and Limitations

None other than those noted above

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