Benchmark
SLURM Submit script example
For more information use the Job Script Generator.
namd_example.slm
#!/bin/bash #SBATCH -J namd_example #SBATCH -e namd_example.err #SBATCH -o namd_example.out #SBATCH -p std #SBATCH --nodes=1 #SBATCH --ntasks=1 #SBATCH --cpus-per-task=1 #SBATCH --mem=4G module load apps/namd/2.12 INPUT_DIR=${PWD} OUTPUT_DIR=${PWD} cd $TMPDIR cp -r $INPUT_DIR $TMPDIR namd2 +p4 namd_example.namd > namd_example.out cp ./* $OUTPUT_DIR