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 |
---|---|---|
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 scriptmol.inp
is the name of GAMESS input filenprocs
is the number of MPI processeswalltime
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