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GAMESS

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 kelvin).

License Agreement

Please note that all users of GAMESS must read and adhere to the following license agreement:

http://www.msg.ameslab.gov/gamess/License_Agreement.html

Loading the module

To enable GAMESS in your path, run the following:

module load apps gamess/intel/14.0/2013.05.01

Submitting a GAMESS job

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

#!/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/intel/14.0/2013.05.01

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.


Last updated 14 Apr 2014Contact TCHPC: info | support.