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More information about the submit script can be found using the Job Script Generator.
#!/bin/bash #SBATCH -J namd_example #SBATCH -e namd_example.%j.err #SBATCH -o namd_example.%j.out #SBATCH -p std #SBATCH -n 4 #SBATCH -t 02-00:00 module load apps/namd/2.13 ## # Modify the input and output files! INPUT_FILE=namd_example.com OUTPUT_FILE=namd_example.log cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH} cd ${SCRATCH} srun `which namd2` ${INPUT_FILE} > ${OUTPUT_FILE} cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR} |
The options shown in the example are detailed below. For more information and a more comprehensive list of available options, see the sbatch command page.
-n: Number of tasks.
Fig: Comparison between jobs with and without GPGPUs.