GAMESS

Last Update: 27 Nov. 2024

GAMESS (The General Atomic and Molecular Electronic Structure System) is the ab initio molecular orbital/density functional theory calculation program. A wide variety of wave functions and basis sets allow calculations of the chemical properties of molecules. Parallel execution is also possible.

Available users

Module

Usage

Setup Environment

$ module load intel
$ module load impi
$ module load gamess

Working directory

Please make a working directory in your home directory.

$ mkdir ~/scr

Program extension filename

The GAMESS input filename must have the extension “.inp”.

Execution

#!/bin/bash
#PJM -L rscgrp=a-batch
#PJM -L node=2
#PJM -L vnode-core=36
#PJM -L elapse=1:00:00
#PJM -j

module load intel
module load impi
module load gamess > output
$GAMESS_DIR/rungms exam01 00 36 18

Set the number of nodes to 4
Set the number of cores per node
Set maximum elapsed time to 1 hour
Standard output and standard error output to the same file

Setup Environment

Execution of GAMESS

The script indicates an 36 parallel executions through 2 nodes (2 x 18 cores) using exam01.inp as input file. The arguments of the GAMESS execution script rungms have the following meanings.

GAMESS output results are output to standard output.

References

Manual

GAMESS homepage http://www.msg.ameslab.gov/GAMESS/GAMESS.html