gamess

Module Name

gamess

Last Updated On

08/29/2023

Support Level

Secondary Support

Software Access Level

Open Access

Home Page

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

Software Description

General Atomic and Molecular Electronic Structure System is a general ab initio quantum chemistry package. GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB and MCSCF, with CI and MP2 energy corrections available for some of these.

General Linux

Programs can be submitted to a queue using PBS script such as the template runscript for GAMESS on Itasca below. Be sure to replace YOURSCRATCH with a path to a directory that you own. The rungms syntax is

rungms [input] [num procs] [num nodes] [/path/to/scratchdir]

#!/bin/bash -l
#PBS -m e
#PBS -l nodes=4:ppn=8
#PBS -l walltime=4:00:00
#PBS -l pmem=1500mb

mkdir ~/scr
cd $PBS_O_WORKDIR

module load gamess

rungms table512 8 4 /scratch1/YOURSCRATCH \>& your.out

NOTE: For versions of GAMESS starting with March 2017, the rungms syntax is:

rungms [input] [/path/to/scratchdir]

For these newer versions, the num_procs and num_nodes arguments are taken from PBS environment variables when run inside a submitted job. Outside of a job, rungms will run on a single core. Alternatively, use the method below once to generate a template script, and modify it to suit your needs. First load the GAMESS module

module load gamess

Then launch the executable. To submit GAMESS to the queue use the following command

rungms [options] input_file

Default

march_2017

Other Modules

march_2017, october_2019, march_2017, october_2019, september_2020

Default

september_2020

Other Modules

march_2017, october_2019, september_2020

Default

march_2017

Other Modules

march_2017, october_2019, march_2017, october_2019, september_2020