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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 |
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