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.

More information

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

Available Versions of gamess

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.

First Steps

Before you can access GAMESS-US on our HPC systems, you have to agree to the license conditions of GAMESS-US via https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software. Then we can enable access for you.

Noctua 2

Access is restricted. Please apply for access.

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

• 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:

Further information

After loading the GAMESS module, you can find

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

• more GAMESS examples in $GMSPATH/examples