Gamess

Program description:
This is a generic package used
quantum chemistry Versions:

Name: GAMESS
version:
Platform: x86_64
Category: Applications/Scientific
URL http://www.msg.ameslab.gov/gamess/

Below is how to load the module into the software:
Module loading reference

Sample SLURM runtime script:

#!/bin/bash
#SBATCH -N 2
#SBATCH -n 56
#SBATCH --mem=4gb
#SBATCH --time=01:00:00
#SBATCH -p standard

# Set paths or load appropriate modules
module load games/2014.R1
module load python/2.7.3

export NNODES=$SLURM_NNODES

# Set the $TMPDIR variable
export TMPDIR=$HOME/grant_$SLURM_JOB_ACCOUNT/scratch/$USER/$SLURM_JOB_ID

# We set application variables
export SCR=${TMPDIR}


# We set auxiliary variables
INPUT_DIR="input"
OUTPUT_DIR="output"
OUTPUT_FILE="OUTPUT"

# Create a temporary directory
mkdir -p ${TMPDIR}

# Copy input to directory pointed to by $TMPDIR variable
cp ${SLURM_SUBMIT_DIR}/${INPUT_DIR}/* ${TMPDIR}

# Go to the $TMPDIR directory
cd $TMPDIR


# We do the calculations
rungms.slurm 1L2Y_singlet.inp


# We finish the calculations, copy the contents of the $TMPDIR/output directory
# to the directory from which the job was queued.
mkdir $SLURM_SUBMIT_DIR/${OUTPUT_DIR}
cp -r $TMPDIR/* $SLURM_SUBMIT_DIR/${OUTPUT_DIR}/

# Clear working directory
rm -rf $TMPDIR

Below are the files that should be placed in the input directory.
File:Example.zip