GAMESS

Description

From: The GAMESS website: GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation.

GAMESS Home Page

Version

2012

Authorized Users

CIRCE account holders

Platforms

CIRCE cluster

Running GAMESS on CIRCE

Required Modules

GAMESS requires the following module file and some prerequisites to run:

apps/gamess/2012

To run GAMESS on the cluster, ensure that you use ‘module add’ prior to using any GAMESS commands. See Modules for more information.

Submitting a Job

The script below (for testing, call it “GAMESS-test.sh”) can be copied into your job directory (the folder with your input files and database files) and modified so that you can submit batch processes to the queue. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary. Please refer to the Additional Documentation section for a link to the guide, which provides more information about GAMESS input files and options.

#!/bin/bash
#
#SBATCH --comment=GAMESS-test
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=4
#SBATCH --job-name=GAMESS-Test
#SBATCH --output=output.%j.GAMESS-Test
#SBATCH --time=01:00:00

#### Slurm 2 node, 4 cores per node GAMESS test for 1 hour

module purge
module load apps/gamess/2012

rungms_slurm file.inp

Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./GAMESS-test.sh

You can view the status of your job with the “squeue -u <username>” command
- NOTE: For GAMESS jobs, you must specify the number of nodes (—nodes) and tasks per node (—ntasks-per-node). You can use any number of nodes, but the tasks per node value must be a multiple of 2.

Benchmarks and Tests

The following folder contains input parameters for standard GAMESS tests:

/apps/gamess/2012/examples

Additional Documentation

GAMESS Documentation
- http://www.msg.chem.iastate.edu/GAMESS/documentation.html

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with GAMESS to the IT Help Desk: rc-help@usf.edu