GAMESS(US)

Description

GAMESS is a computational chemistry software program. GAMESS stands for "General Atomic and Molecular Electronic Structure System" and split years ago into GAMESS-US and GAMESS-UK variants, of which we havethe US package. Both can perform a number of general computational chemistry calculations, including Hartree-Fock, density functional theory (DFT), configuration interaction (CI), and other advanced electronic structure methods.

GAMESSPLUS is a module for the incorporation of charge models, generalized Born solvation models, electrostatic potential hessians for site-site representation of electrostatic embedding, QM/MM geometry optimization, internal-coordinate-constrained Cartesian geometry optimization, combined QM/MM with the generalized hybrid orbital (GHO) boundary treatment at the ab initio HF level (GHO-AIHF) into the GAMESS code. GAMESSPLUS was formerly known as GAMESOL.

Version

1 May 2013 (R1)

12 JAN 2009 (R1)

GAMESSPLUSS v2010-2 (based on GAMESS 11 APR 2008)

Modulefile

gamess

gamessplus

Documentation

GAMESS homepage

GAMESSPLUS homepage

GAMESSPLUS Users Guide

License for GAMESSPLUS

Please read the license conditions here.

Notes

Debugging

Please use the following directive in your input file to "debug" its syntax:

$CONTROL EXETYP=CHECK

Input file names

GAMESS assumes the .inp extension for the input files. For example, if your input file has a name exam01.inp, then it should be run like so:

rungms exam01

Note that if you have an incorrect input file, the following misleading message will probably appear near the bottom of your output:

ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.

You should look earlier in the output file and check for input errors and memory problems before contacting technical support about application bugs!

Memory

• If you obtain errors involving memory, please check your settings in your input file, $SYSTEM TIMLIM=2 MEMORY=100000 $END and adjust h_vmem and h_stack accordingly. You may see the same error message as above when your job lack memory.
• GAMESS 2013 tends to require more memory than GAMESS 2009, you may need to double or quadruple your h_vmem in the submission script.

Gamess scratch directories

By default, both variables SCR and USERSCR point to your NQS directory. So it is expected that you have requested and been given access to it. If you want to modify this behaviour then you need to set these variables explicitly in your submission script before calling rungms.

GAMESS Usage

Here is an example of a submission script to run a serial GAMESS job (comment/uncomment the relevant modulefile line):

#$ -cwd
#$ -l h_rt=01:00:00
#$ -l h_vmem=1G

# export SCR=/somedir
# module load gamess/1may2013

module load gamess
rungms inputfile 01 $NSLOTS

Here is an example of a submission script to run GAMESS in parallel with four processes (comment/uncomment the relevant modulefile line):

#$ -cwd
#$ -l h_rt=01:00:00
#$ -l h_vmem=1G
#$ -pe ompi* 4

# export SCR=/somedir
# module load gamess/1may2013

module load gamess
rungms inputfile 01 $NSLOTS

GAMESSPLUS Usage

Below is an example of a submission script for GAMESSPLUS. We recommend doubling the amount of requested memory for GAMESSPLUS jobs compared to GAMESS 2009.

#$ -cwd
#$ -l h_rt=01:00:00
#$ -l h_vmem=2G
#$ -pe ompi* 4

module load gamessplus
rungmsplus inputfile v2010-2 $NSLOTS