gamess

Summary

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 a Slurm script such as the template runscript for GAMESS on Agate below. Be sure to replace YOURSCRATCH with a path to a directory that you own.

#!/bin/bash
#SBATCH --mail-type=END
#SBATCH --nodes=4 --ntasks-per-node=8
#SBATCH --time=4:00:00
#SBATCH --mem-per-cpu=1500M

mkdir ~/scr
cd $SLURM_SUBMIT_DIR

module load gamess

rungms table512 8 4 /scratch.global/YOURSCRATCH >& your.out

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 Slurm environment variables when run inside a submitted job. Outside of a job, rungms will run on a single core.