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GAMESS

General Atomic and Molecular Electronic Structure System (GAMESS) is a quantum chemistry application to compute SCF or VSCF wave functions.

GAMESS is available as a module on Apocrita.

Usage

To run the latest installed version of GAMESS, simply load the gamess module:

$ module load gamess

Usage: gamess JOB_INPUT_FILE [version] [cores]

Output files

GAMESS output data is written to the same directory the script was submitted from.

An error will be raised if a file from a previous run with the same job name already exists. Simply rename, move or remove output files from previous runs to continue.

Example job

Serial job

Here is an example job running on 2 cores and 2GB of total memory:

#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 2
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G

module load gamess

gamess example123.inp current ${NSLOTS}

References