GAMESS

GAMESS 14Feb2018

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

The Niagara installation of GAMESS was built against MPI, so it will run across multiple processors/nodes. Here is a sample run script:

#!/bin/bash
#
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=40
#SBATCH --time=11:00:00
#SBATCH --job-name gamesstest

# Note that the module will likely be taken out of experimental mode at some point.
module load intel/2018.2
module load intelmpi/2018.2
module load gamess/.experimental-14Feb2018

# DIRECTORY TO RUN - $PBS_O_WORKDIR is directory job was submitted from
cd $SLURM_SUBMIT_DIR

# EXECUTION COMMAND; -np = nodes*ppn
gamess.00.x gamess.input 00 40

The above script requests 2 nodes and runs gamess on 80 processors.

Full documentation for NAMD is available on their website: http://www.ks.uiuc.edu/Research/namd/