Jobscript

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

#!/bin/bash
#SBATCH --job-name=vasp_job
#SBATCH --output=stdout
#SBATCH --error=stderr
#SBATCH --ntasks=64
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-socket=8
#SBATCH --distribution=cyclic:cyclic
#SBATCH --time=72:00:00
#SBATCH --mem-per-cpu=3600mb
#SBATCH --exclusive
#SBATCH --mail-type=ALL

module load intel/2025.1.0
module load openmpi/5.0.7
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=${HPC_PMIX} $VASP > vasp.log 2>&1

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

#!/bin/bash
#SBATCH --job-name=vasp_job
#SBATCH --output=stdout
#SBATCH --error=stderr
#SBATCH --gpus=10
#SBATCH --nodes=10
#SBATCH --ntasks=320
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-socket=4
#SBATCH --ntasks-per-node=32
#SBATCH --distribution=cyclic:cyclic
#SBATCH --time=72:00:00
#SBATCH --mem-per-cpu=50gb
#SBATCH --exclusive
#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=${HPC_PMIX} $VASP > vasp.log 2>&1

Disclaimer: The above slurm configurations are hypothetical. The user must customize it based on the size of the calculation, available resources etc.