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#!/bin/bash

#SBATCH --job-name="gamess"
#SBATCH --output="gamess.%j.out"
#SBATCH --time=2:00:00

cd ${SLURM_SUBMIT_DIR}

source /share/Apps/compilers/etc/lmod/zlmod.sh

module load gamess

# This script assumes that you have only copied the slurm script
# Example 1: Geometry Optimzation of a water hexamer
prefix=water-hexamer-cage-opt
cp /share/Apps/examples/gamess/${prefix}.inp .
rungms ${prefix} > ${prefix}-${SLURM_NTASKS}.out

# Example 2: Direct Dynamics of optimized water hexamer
prefix=water-hexamer-cage-drc
cp /share/Apps/examples/gamess/${prefix}.inp .
rungms ${prefix} > ${prefix}-${SLURM_NTASKS}.out

# Example 3: Direct Dynamics of ammonia molecule
prefix=nh3
cp /share/Apps/examples/gamess/${prefix}.inp .
rungms ${prefix} > ${prefix}-${SLURM_NTASKS}.out


exit