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

Versions

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
/usr/local/gamess/rungms scf_44 $ver $np > scf_44.out

The arguments to the rungms command are:

rungms inp [version][nprocs]

where,

• 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 (8-processor job), you would use the following command:

qsub -l nodes=4 gms.bat

For some jobs, running 2 processes per node will result in insufficient memory for the job. In these cases, run a single process per node (note that you must also specify a version number as a place holder):

qsub -v ver=00,np=4 -l nodes=4 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, use the full pathname to the GAMESS directory. For 24Mar2007-R6, you would call

/usr/local/gamess-24Mar2007-R6/rungms

Running 64-bit version

GAMESS has been compiled for 64-bit machines. This allows for slightly faster runs and much higher memory usage, but this also restricts the use to x86_64 architectures. To use this, you would call

/usr/local/gamess-12Jan09-R3-64/rungms