General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

GAMESS is available on the TCHPC clusters (lonsdale, parsons and iitac).

Loading the module

To enable GAMESS in your path, run the following:

module load apps gamess

Submitting a GAMESS job

The following SLURM script can be used to submit a GAMESS job on lonsdale, parsons or iitac.

#!/bin/sh
#SBATCH -n 16
#SBATCH -t 00:10:00
#SBATCH -p compute
#SBATCH -U physics
#SBATCH -J gamess_test

. /etc/profile.d/modules.sh
module load apps gamess

cd my_gamess_input_directory

# execute gamess with the following input file
rungms.slurm exam20.inp

Note in particular that we have provided a rungms.slurm script for running GAMESS, rather than the default rungms script.