GAMESS

Access

GAMESS is licensed software. See GAMESS License Agreement

All ARCHER users have access to the GAMESS binaries.

Running

To run GAMESS you need to add the correct module. The current build of GAMESS on ARCHER is dated 2013-11-21:

module load gamess

will give you access to the GAMESS binary and the rungms script that is needed to run the job.

Note: The rungms script has been modified from the standard one to enable efficient running on the Cray architecture. The script depends on the $GAMESS_HOME (location of the bin/ and common/ directories) and the $SCRATCH environment variable being set before the script is called. The $GAMESS_HOME variable is set by the module but you must specify the $SCRATCH variable in your job submission script to point to a directory on the /work filesystem that you have write access to (an example of how to do this is shown below in the example job submission script).

An example GAMESS job submission script is shown below.

#!/bin/bash --login
#PBS -N gamess_job
#PBS -V
#PBS -l select=128
#PBS -l walltime=3:0:0

# Change this to your account code
#PBS -A budget

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

module add gamess

# You must set the SCRATCH environment variable for the job to run
export SCRATCH=$PBS_O_WORKDIR/scratch

# "rungms" takes up to five options:
#     1) The name of your input file (without ".inp")
#     2) The type of binary (use "00" on ARCHER)
#     3) The number of cores in total
#     4) The number of cores per node (24 or less)
#     5) The number of cores per NUMA region (12 or less)
#
# Only the first three options are required - the last two can be specified if needed.

rungms my_job asis 3072 24 12

If you wish to keep the files in $SCRATCH when your job completes (for debugging or to use to continue runs) you should substitute the rungms script for rungms-keepscr.

Compilation