gamess 

Description

General Atomic and Molecular Electronic Structure System (GAMESS (US)) is a general ab initio quantum chemistry package. GAMESS Manual: Refer to $GMSPATH/docs after loading the module.

Restricted use

Apply for access: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software

More information

- Homepage: https://www.msg.chem.iastate.edu/gamess/

Available Versions of gamess

Version

Module

Available on

Version

Module

Available on

2020R2

chem/gamess/2020R2

Noctua 1, Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for gamess

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

Noctua 1 and Noctua 2

Access is restricted. Please apply for access.

After loading any of the above GAMESS modules you can submit computation by:

gamess.sh mol.inp nprocs walltime
  • gamess.sh is the GAMESS job script

  • mol.inp is the name of GAMESS input file

  • nprocs is the number of MPI processes

  • walltime is the requested compute walltime

For example, the following command submits a GAMESS calculation for caffeine.inp using 16 MPI processes for 2 hours:

gamess.sh caffeine.inp 16 2:00:00

Further information

After loading the GAMESS module, you can find

  • official GAMESS User’s Guide in $GMSPATH/docs

  • more GAMESS examples in $GMSPATH/examples