GAMESS

General Information

Short Description: A general ab initio quantum chemistry package.

Category: Computational Chemistry

Installation Information

Version:        Version Date:  March  2007

Technical support:  Please contact Research Services (researchservices@bc.edu)

Terms of Use:  

License Information

Number of Licenses:  Unlimited on the Linux Cluster.

Installed Sites: Linux Cluster.

Installed Platforms: Linux

Vendor/Developer:  Mark Gordon, Iowa State University

Vendor Website:  www.msg.ameslab.gov/gamess/gamess.html

Usage Information

Use the following file to use GAMESS with the queues.   The rms command will determine the number of requested processors.  Gamess can use processors within a node, or distributed between nodes.

#!/bin/tcsh
#PBS -l mem=4gb,nodes=2:ppn=4,walltime=75:00:00   

   module add gamess
   cd directory-with-your-gamess-files
   rms exam01

Documentation

 For information about gamess, see www.msg.ameslab.gov/gamess/documentation.html