Vasp Job Scripts

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/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

---

   #!/bin/bash
   #SBATCH --job-name=vasp_job
   #SBATCH --output=stdout
   #SBATCH --error=stderr
   #SBATCH --partition=gpu
   #SBATCH --gpus=a100:10
   #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=pmix_v3 $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.