The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. GAMESS is maintained by the members of the Gordon research group at Iowa State University.
Our license for GAMESS requires that if results obtained with GAMESS are published in the scientific literature, you reference the program from the article
- M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem. 14, 1347-1363 (1993).
You will need to set your environment using the command
module load GAMESS
To find all versions of GAMESS, type
module avail GAMESS
PLEASE NOTE: GAMESS does NOT run properly under any shell except bash. If you are using tcsh, csh, or zsh, you should change your shell to bash using the command chsh.
GAMESS on the Biowulf cluster is configured to be run as a batch job. Interactive sessions are not supported. Here is a sample batch script for submitting a GAMESS job:
#---------------------------file gms.bat----------------------------- #!/bin/bash #PBS -N GMSscf_44 #PBS -k oe # cd $PBS_O_WORKDIR module load GAMESS rungms scf_44 $ver $np > scf_44.out
The arguments to the rungms command are:
rungms inp [version][nprocs]
- inp - input file name (.inp extension assumed)
- nprocs - total number of processes to run (optional, defaults to the maximum number of CPUs allocated by the batch system)
- version - GAMESS version number (optional, defaults to system default which is always 00)
To submit a 4-node (32-processor job), you would use the following command:
The job should be submitted with the "-v" switch to the qsub command, so as to pass parameters from the command line to the batch script. This is used here to allow differing combinations of processors and versions to be specified without having to "hard code" them into the script.
Running older versions
In order to run older versions of GAMESS, load the specific version environment module prior to the rungms command. For 12Jan09-R3, you would add
module load 12Jan09-R3