The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

How to access the software

You have to load additional modules until you can load GAMESS:

module load intel-compilers/2022.1.0
module load impi/2021.6.0
module load GAMESS-US/20220930-R2

Available GAMESS versions can be listed with module spider GAMESS-US. Specifying a version will list the needed modules: module spider GAMESS-US/20220930-R2

Example batch script

#!/usr/bin/zsh

### Job name
#SBATCH --job-name=GAMESS_OMP

### Request the time you need for execution in minutes
#SBATCH --time=80

### Request vitual memory you need for your job in MB
#SBATCH --mem-per-cpu=3900M

### Request the number of threads you want to use
#SBATCH --cpus-per-task=8

### Change to the work directory
cd "$HOME/workdirectory"

### load modules and execute
module load intel-compilers/2022.1.0
module load impi/2021.6.0
module load GAMESS-US/20220930-R2

### start non-interactive batch job
rungms job 01 $OMP_NUM_THREADS