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.

Version

  • 2012

Authorized Users

  • CIRCE account holders
  • SC account holders

Platforms

  • CIRCE cluster
  • SC cluster

Modules

GAMESS requires the following module file to run:

  • apps/gamess/2012

Running GAMESS on CIRCE/SC

The GAMESS user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

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.


#!/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.

Documentation

Home Page, User Guides, and Manuals

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

  • GAMES Examples
    • /apps/gamess/2012/examples

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