Software
GAMESS-US
Software name:
GAMESS-US
Policy
GAMESS-US is available to users at HPC2N under the condition that published work include citation of the program (further details).
General
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
Description
GAMESS is maintained by the members of the Gordon research group at Iowa State University.
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. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with IR or Raman intensities. Solvent effects may be modeled by the discrete Effective Fragment Potentials, or continuum models such as the Polarizable Continuum Model. Numerous relativistic computations are available, including third order Douglas-Kroll scalar corrections, and various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many of these sophisticated treatments to be used on very large systems, by dividing the computation into small fragments.
A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, together with effective core potentials, so all elements up to Radon may be included in molecules. Most computations can be performed using direct techniques, or in parallel on appropriate hardware. Graphics programs, particularly the MacMolPlt program for the Macintosh, are available for viewing of the final results.
Availability
On HPC2N we have GAMESS-US available on Kebnekaise.
Usage at HPC2N
To use GAMESS-US in a batch job, you first need to load the prerequisites and the module. To see which versions are available, do
module spider gamess-us
Then check the version with the 'module spider' command to see which prerequisites you need. A script file
rungms
exists. At HPC2N the version specified for the rungms script is not the traditional 00/01 that installations commonly use, instead you must use the full version number (for example 20180214-R1) of the loaded module.
rungms case_name version-number n_procs
You need to run it in a batchjob. Here is an example of a SLURM submit script which should work:
#!/bin/bash #SBATCH -A SNICXXX-YY-ZZZ #SBATCH -J my_gamess_job #SBATCH --output=gamess.%J.out #SBATCH --error=gamess.%J.err #SBATCH -n 48 #SBATCH --time=24:00:00 module load <prerequisites> module load gamess-us/<version> rungms <case name> <version-number> <nprocs> > output.out
Submit with
sbatch <submitfile.sh>
Additional info
You can find more information on the GAMESS-US homepage.
Updated: 2024-11-01, 13:56