Vasp Job Scripts

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Sample slurm script for parallel (CPU only) vasp calculation is as follows.

  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

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