GAMESS

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

Usage

Required modules

1. intel/2021.3.0
2. mvapich2/2.3.4 OR mpich/3.3.2

rungms [Prefix for GAMESS Input file] > [Output file name]

rungms nh3 > nh3.out

Note

• The rungms script has been modified to use SLURM variable, SLURM_NTASKS_PER_NODE. You need to specify number of tasks per node requested (--ntasks-per-node) else the rungms script will fail.

• If you use GAMESS on other resources such as XSEDE, take note that the rungms script has been modified to run on Sol. Please refer to the user docs for the resource in question for help in running GAMESS.

Example

#!/bin/bash

#SBATCH --job-name="gamess"
#SBATCH --output="gamess.%j.out"
#SBATCH --time=2:00:00

cd ${SLURM_SUBMIT_DIR}

source /share/Apps/compilers/etc/lmod/zlmod.sh

module load gamess

# This script assumes that you have only copied the slurm script
# Example 1: Geometry Optimzation of a water hexamer
prefix=water-hexamer-cage-opt
cp /share/Apps/examples/gamess/${prefix}.inp .
rungms ${prefix} > ${prefix}-${SLURM_NTASKS}.out

# Example 2: Direct Dynamics of optimized water hexamer
prefix=water-hexamer-cage-drc
cp /share/Apps/examples/gamess/${prefix}.inp .
rungms ${prefix} > ${prefix}-${SLURM_NTASKS}.out

# Example 3: Direct Dynamics of ammonia molecule
prefix=nh3
cp /share/Apps/examples/gamess/${prefix}.inp .
rungms ${prefix} > ${prefix}-${SLURM_NTASKS}.out


exit

Tips

GAMESS does not provide a comprehensive basis set. Most likely you would need to add the basis set in your input file. Alternatively, you can create a file that contains the basis set i.e. create your own basis set database. Use the environmental variable EXTBAS to point to that file and add the line $BASIS EXTFILE=.T. GBASIS=somename $END to your input to use the somename basis set.

Links

For more information visit https://www.msg.chem.iastate.edu/gamess/documentation.html