Contents


Deprecated: please see new documentation site.



Introduction

GAMESS, or General Atomic and Molecular Electronic Structure System, is a general ab initio quantum chemistry package. Here is the summary of its capabilities from the GAMESS website: "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. Nuclear wavefunctions can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by the NEO code."

Version and availability

Version "12 JAN 2009 (R1)" is available on Queen Bee, Eric, Oliver, Louie and Poseidon.

Usage

Before running a GAMESS job, you need to add '+gamess-12Jan2009R1-intel-11.1' to your .soft file and resoft. For more information on the .soft file and the resoft command, please refer to the user environment page.

To run GAMESS through PBS, you need a script like the one below. In this example, GAMESS runs with 8 processors and the input file is exam1.inp. The "rungms" script takes five command line arguments, which are input file, version number, number of processors, output file and path to the scratch directory.

#!/bin/bash
#PBS -A your_allocation
#PBS -q checkpt
#PBS -l nodes=2:ppn=4
#PBS -l walltime=12:00:00
#PBS -V
#PBS -j oe
#PBS -N gamess-exam1

export WORKDIR=$PBS_O_WORKDIR
export NPROCS=`wc -l $PBS_NODEFILE | gawk '//{print $1}'`
export SCRDIR=/work/$USER/scr/exam1
if [ ! -e $SCRDIR ]; then mkdir -p $SCRDIR; fi
rm -f $SCRDIR/*

cd $PBS_O_WORKDIR
rungms exam1 01 $NPROCS exam1.out $SCRDIR

Then submit it to run (assuming that the script above is named rungamess.pbs)

qsub rungamess.pbs

References

GAMESS documentation is available on-line.


Users may direct questions to sys-help@loni.org.

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