Below are the various sample job scripts and tutorial:
Sample job script for 32 tasks and 16 GB memory on one node:
#!/bin/env bash
#SBATCH --job-name=vasp_sample
#SBATCH --time=72:00:00
#SBATCH --mem=16384
#SBATCH --ntasks=32
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=1
#SBATCH --partition=cpu1,cpu2
module load vasp/5.4.4
srun vasp_std
Sample job script for 4 MPI tasks with 4 OpenMP thread per MPI task and 1 large GPU slice.
#!/bin/bash
#SBATCH --job-name=lammps_sample
#SBATCH --ntasks=4
#SBATCH --tasks-per-node=4
#SBATCH --cpus-per-task=4
#SBATCH --partition=gpu.large
#SBATCH --time=7-00:00:00
#SBATCH --mem=32G
#SBATCH --gres=gpu:3g.40gb:1
module load lammps/2022.6
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
srun lmp -sf gpu -pk gpu 1 -in sample.in > sample.out
Parallel laminarSMOKE script for 4 tasks and 8GB memory
#!/bin/bash
#SBATCH --job-name=openfoam_sample
#SBATCH --time=01:00:00
#SBATCH --mem=8192
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-node=4
module load openfoam/6-icc
blockMesh
decomposePar
srun laminarBuoyantPimpleSMOKE -parallel