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 kelvin).
Please note that all users of GAMESS must read and adhere to the following license agreement:
Loading the module
To enable GAMESS in your path, run the following:
module load apps gamess/intel/14.0/2013.05.01
Submitting a GAMESS job
The following SLURM script can be used to submit a GAMESS job on lonsdale, parsons or kelvin.
#!/bin/sh #SBATCH -n 16 #SBATCH -t 00:10:00 #SBATCH -p compute #SBATCH -J gamess_test . /etc/profile.d/modules.sh module load apps gamess/intel/14.0/2013.05.01 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