General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
GAMESS is available on the TCHPC clusters (lonsdale, parsons and iitac).
Loading the module
To enable GAMESS in your path, run the following:
module load apps gamess
Submitting a GAMESS job
The following SLURM script can be used to submit a GAMESS job on lonsdale, parsons or iitac.
#!/bin/sh #SBATCH -n 16 #SBATCH -t 00:10:00 #SBATCH -p compute #SBATCH -U physics #SBATCH -J gamess_test . /etc/profile.d/modules.sh module load apps gamess cd my_gamess_input_directory # execute gamess with the following input file rungms.slurm exam20.inp
Note in particular that we have provided a rungms.slurm script for running GAMESS, rather than the default