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GAMESS on Biowulf

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

Using specific methods included in GAMESS may require citing additional articles, as described in the manual.

Versions

You will need to set your environment using the command

module load GAMESS

To find all versions of GAMESS, type

module avail GAMESS

Please see here for more information about environment modules.

Running a GAMESS batch job

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]

where,

To submit a 4-node (32-processor job), you would use the following command:

qsub -v ver=00,np=32 -l nodes=4:c16 gms.bat

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

Documentation