Benchmark
SLURM Submit script example
For more information use the Job Script Generator.
adf_example.slm
#!/bin/bash #SBATCH -J amber_example #SBATCH -e amber_example.err #SBATCH -o amber_example.out #SBATCH -p std #SBATCH --nodes=1 #SBATCH --ntasks=1 #SBATCH --cpus-per-task=1 #SBATCH --mem=4G module load apps/amber/14 INPUT_DIR=${PWD} OUTPUT_DIR=${PWD} cd $TMPDIR cp -r $INPUT_DIR $TMPDIR mpijob amber_example.MPI -O -i amber_example.inp -p amber_example.top -c amber_example.crd -o amber_example.out cp ./* $OUTPUT_DIR