Vasp Job Scripts

Sample slurm script for parallel (CPU only) vasp calculation:

---

1. !/bin/bash
2. SBATCH --job-name=vasp_job
3. SBATCH --output=stdout
4. SBATCH --error=stderr
5. SBATCH --ntasks=64
6. SBATCH --cpus-per-task=1
7. SBATCH --ntasks-per-socket=8
8. SBATCH --distribution=cyclic:cyclic
9. SBATCH --time=72:00:00
10. SBATCH --mem-per-cpu=3600mb
11. SBATCH --exclusive
12. SBATCH --mail-type=ALL

module load intel/2020 module load openmpi/4.1.5 module load vasp/6.4.1

VASP=vasp_std

export OMP_NUM_THREADS=1 echo "VASP = $VASP" echo "BINARY = $(which $VASP)"

echo Host = `hostname` echo Start = `date` srun --mpi=pmix_v3 $VASP > vasp.log 2>&1

Sample slurm script for parallel with GPU support (CPU/GPU) vasp calculation

---

1. !/bin/bash
2. SBATCH --job-name=vasp_job
3. SBATCH --output=stdout
4. SBATCH --error=stderr
5. SBATCH --partition=gpu
6. SBATCH --gpus=a100:10
   1. SBATCH --nodes=10
7. SBATCH --ntasks=320
8. SBATCH --cpus-per-task=1
9. SBATCH --ntasks-per-socket=4
10. SBATCH --ntasks-per-node=32
11. SBATCH --distribution=cyclic:cyclic
12. SBATCH --time=72:00:00
13. SBATCH --mem-per-cpu=50gb
14. SBATCH --exclusive
15. SBATCH --mail-type=ALL

module load nvhpc/23.7 module load openmpi/4.1.5 module load cuda/12.2.2

VASP=vasp_std

export OMP_NUM_THREADS=1 echo "VASP = $VASP" echo "BINARY = $(which $VASP)"

echo Host = `hostname` echo Start = `date` srun --mpi=pmix_v3 $VASP > vasp.log 2>&1