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.

References:

• M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery General Atomic and Molecular Electronic Structure System J. Comput. Chem. 14, 1347-1363 (1993).

• https://www.msg.chem.iastate.edu/gamess/documentation.html

• Module Name: GAMESS (see the modules page for more information)
• Multithreaded
• environment variables set
  • GAMESS_HOME
• Example files in $GAMESS_HOME/tests

The arguments to the rungms command are:

rungms inp [version] [nprocs]

where,

• inp - input file name (.inp extension assumed)
• version - GAMESS version number (optional, defaults to system default which is always 00)
• nprocs - total number of processes to run (optional, defaults to 1)

Allocate an interactive session and run the program. Sample session:

[user@biowulf]$ sinteractive --cpus-per-task=16 --mem-per-cpu=1024
salloc.exe: Pending job allocation 46116226
salloc.exe: job 46116226 queued and waiting for resources
salloc.exe: job 46116226 has been allocated resources
salloc.exe: Granted job allocation 46116226
salloc.exe: Waiting for resource configuration
salloc.exe: Nodes cn3144 are ready for job

[user@cn3144 ~]$ module load GAMESS
[user@cn3144 ~]$ rungms mystuff 00 16

[user@cn3144 ~]$ exit
salloc.exe: Relinquishing job allocation 46116226
[user@biowulf ~]$

Create a batch input file (e.g. GAMESS.sh). For example:

#!/bin/bash
module load GAMESS
rungms scf_44 00 $SLURM_CPUS_PER_TASK

Submit this job using the Slurm sbatch command.

sbatch [--cpus-per-task=#] [--mem=#] GAMESS.sh