VASP

VASP can be loaded using the following command:

$ module load VASP/5.4.4-intel-2023a

example of a batch script using VASP can be found here using 120 CPU cores, 4750mb of RAM and for one hour.

#!/usr/bin/env bash
#SBATCH --job-name=VASP_cpu_example     # Job name
#SBATCH --mail-type=BEGIN,END,FAIL      # Mail events (NONE, BEGIN, END, FAIL, ALL)
#SBATCH --mail-user=abc123@york.ac.uk   # where to send mail
#SBATCH --nodes=3-18                    # Node range
#SBATCH --spread-job                    # Evenly distribute cores
#SBATCH --ntasks=120                    # Num mpi tasks
#SBATCH --cpus-per-task=1               # Number of CPU cores per task
#SBATCH --mem-per-cpu=4750mb            # Memory per core
#SBATCH --time=01:00:00                 # Time limit hrs:min:sec
#SBATCH --output=%x.o%j                 # Archer style screen output
#SBATCH --error=%x.e%j                  # Archer style error output
#SBATCH --account=dept-proj-year        # Project account to use

# Abort if any command fails
set -e

module purge
module load VASP/5.4.4-intel-2023a
ulimit -s unlimited

mpirun -np 120 vasp_std

Note

VASP can take advantage of a GPU