Gamess

Installed versions

Resource	Version
Dardel/cpe23.12	2021R2

General information

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. GAMESS is maintained by the members of the Gordon research group at Iowa State University. For more information visit the GAMESS website <http://www.msg.ameslab.gov/GAMESS/GAMESS.html>. See also the GAMESS information in the SNIC knowledge base <http://docs.snic.se/wiki/GAMESS>.

Appropriate citation

It is essential that you read the GAMESS manual thoroughly to properly reference the papers specified in the instructions. All publications using gamess should cite at least the following paper

@Article{GAMESS,
author={M.W.Schmidt and K.K.Baldridge and J.A.Boatz and S.T.Elbert and
M.S.Gordon and J.J.Jensen and S.Koseki and N.Matsunaga and
K.A.Nguyen and S.Su and T.L.Windus and M.Dupuis and J.A.Montgomery},
journal={J.~Comput.~Chem.},
volume=14,
pages={1347},
year=1993,
comment={The GAMESS program}}

Performance optimization

It is highly recommended to use

$SCF DIRSCF=.TRUE. $END

The default value of DIRSCF=.FALSE. causes integrals to be written to disk for later use and considerably (negatively) affects the performance of the file system and of your calculation.

How to use

Example job script

# the name of this job
#PBS -N gamess
# wall time limit
#PBS -l walltime=04:00:00
# stdout and stderr
#PBS -e pbs.$PBS_JOBID.stderr
#PBS -o pbs.$PBS_JOBID.stdout
# number of mpi tasks, this has to match the number when calling rungms below
#PBS -l mppwidth=96
# enable modules within the batch system
. /opt/modules/default/etc/modules.sh
# load the gamess module
module add gamess/20120501R1_v2
# IMPORTANT - read this:
# create scratch directory
# the default SCF directory is /cfs/klemming/scratch/${USER:0:1}/${USER}/gamess_scratch
# the default USERSCF directory is /cfs/klemming/nobackup/${USER:0:1}/${USER}/gamess_scratch
# but the user can override it by setting CUSTOM_GAMESS_SCRATCH
# NEVER point CUSTOM_GAMESS_SCRATCH to your home directory
# since the program might erase the scratch space after the calculation
# terminates
export CUSTOM_GAMESS_SCRATCH=/cfs/klemming/scratch/${USER:0:1}/${USER}/gamess_scratch/$PBS_JOBID
# change to the work directory
cd $PBS_O_WORKDIR
# run gamess with input file example.inp
# the number of mpi tasks has to match mppwidth above
rungms example 01 96 > example.out