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GAMESS on Biowulf & Helix

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.

Citation and License Agreement

Our license for GAMESS requires that if results obtained with GAMESS are published in the scientific literature, you reference the program from the article

Using specific methods included in GAMESS may require citing additional articles, as described in the manual.

Environment Module

module load GAMESS
Running GAMESS on Helix

The arguments to the rungms command are:

rungms inp [version] [nprocs]

where,

After loading the module, a GAMESS process can be started like this (assuming the GAMESS input file scf_44.inp exists):

rungms scf_44 00 1
Running a single GAMESS batch job on Biowulf

Create a batch script, for example gms.bat:

#---------------------------file gms.bat-----------------------------
#!/bin/bash
#SBATCH -J GMSscf_44
module load GAMESS
rungms scf_44 00 16

To submit a 16-core job, as dictated by the third argument to the rungms command, you would use the following sbatch command:

sbatch --cpus-per-task=16 gms.bat
Documentation