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/
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.
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
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.
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 |
After loading the GAMESS module, you can find
official GAMESS User’s Guide in $GMSPATH/docs
more GAMESS examples in $GMSPATH/examples