GAMESS

What Is GAMESS?

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. For more information on GAMESS, see the Gordon research group Web site

http://www.msg.chem.iastate.edu/gamess/

Obtaining and Building GAMESS for Blue Gene/Q

Use the BG/Q build of GAMESS available here: Gamess-bgq.tgz

Running GAMESS on Blue Gene/Q

A shell script, gmsbgp, replaces the usual rungms script. This file summarizes the requirements for submitting a GAMESS job to the ALCF resource manager, cobalt. Edit this script to fit your run environment. Using this script, output will appear in a file [JOBID].output.