What is GAMESS?

The General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab-initio molecular quantum chemistry. GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. A more detailed list of quantum chemistry computations supported by GAMESS is available at http://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/intro.pdf

The design of GAMESS is quite special as compared to the other Quantum Chemistry packages. A special Distributed Data Interface (DDI) that supports parallel execution of GAMESS has been designed, instead of just splitting the intense computation to a number of processors.

GAMESS at HKU HPC system

In our gridpoint system for a sample data set, calculation using just 1 core (i.e. serial computing) takes 84.5 minutes, but using the full 8 cores in a node just takes 5.25 minutes, a speedup of more than 15 times. This clearly indicates the beauty of GAMESS to its elegant design of the underneath DDI system. The GAMESS authors claimed that the more CPUs they have, the less will be the computation.

Certainly our Quantum Chemistry users would not be recommended to switch everything to GAMESS from Gaussian that they already have accumulated so much experience and wisdom. It is suggested that users should CONSIDER exploring GAMESS as an alternative, especially for those routines/links in Gaussian that is known to be inefficient and not well parallelized.

Using GAMESS at HPC system

User MUST read and agree the GAMESS User License Agreement before using the software at our HPC systems.

To load the GAMESS and the corresponding modules:

System GAMESS version Command
HPC2015 20170420R1 module load gamess/impi/20170420R1
20180214R1 module load gamess/impi/20180214R1

Sample PBS script and GAMESS input files are available at /share1/gamess/sample/.

You can copy these sample files and submit the GAMESS sample test by command:

qsub pbs-gamess.cmd -v INFILE=[input file]

For GAMESS input file ‘exam01.inp’, you can submit job by command: qsub pbs-gamess.cmd -v INFILE=exam01

If your simulation do not support parallel run (e.g. exam05.inp – CI gradient), you should submit job either by:

qsub pbs-gamess_serial.cmd -v INFILE=exam05 orqsub pbs-gamess.cmd -v INFILE=exam05 -l nodes=1:ppn=1


If results obtained with GAMESS are published in the scientific literature, you have to reference the program from the article:
“General Atomic and Molecular Electronic Structure System” 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 J. Comput. Chem. 14, 1347-1363 (1993)

Additional Information

GAMESS Website: http://www.msg.chem.iastate.edu/gamess/
GAMESS documentation: http://www.msg.chem.iastate.edu/gamess/documentation.html
GAMESS tutorial: http://www.msg.chem.iastate.edu/tutorials/tutorials.html