gamess

Description

The General Atomic and Molecular Electronic Structure Systems GAMESS program simulates molecular quantum chemistry, allowing users to calculate various molecular properties and dynamics.

Versions

• Scholar: 17.09-r2-libcchem

• Gilbreth: 17.09-r2-libcchem

• Anvil: 17.09-r2-libcchem

Module

You can load the modules by:

module load ngc
module load gamess

Example job

Warning

Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.

To run gamess on our clusters:

#!/bin/bash
#SBATCH -A myallocation     # Allocation name
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=gamess
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out

module --force purge
ml ngc gamess