VASP

The Vienna Ab initio Simulation Package is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Niagara and Compute Canada software stacks.

Licensing

If you wish to use the pre-built CC VASP binaries on Niagara, you must first write to Compute Canada support requesting access to VASP with the following information:

• Include license holder (your PI) information:
  1. Name
  2. Email address
  3. Department and institution (university).
• Include license information:
  1. Indicate the version of VASP license (VASP version 4 or version 5).
  2. The license number.

If you are licensed for version 5 you may also use version 4, but a version 4 license does not permit you to use version 5.

Running using the Niagara installation

Because VASP is commercial software it is hidden in the Niagara software stack by default. To see which modules are available, perform the following steps from a Niagara login node.

module use /scinet/niagara/software/commercial/modules
module spider vasp

Membership in this group is administered by Compute Canada. See the licensing section above.

VASP 5.4.4

Example submission script for a job running on 2 nodes, with max walltime of 11 hours:

#!/bin/bash
#SBATCH --nodes=2
#SBATCH --ntasks=80
#SBATCH --time=11:00:00
#SBATCH --job-name test

module use /scinet/niagara/software/commercial/modules
module load intel/2018.2 intelmpi/2018.2
module load vasp/5.4.4

# DIRECTORY TO RUN - $SLURM_SUBMIT_DIR is directory job was submitted from
cd $SLURM_SUBMIT_DIR

mpirun vasp

VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.

Running using the CC installation

VASP 5.4.4

To access the CC software stack you must unload the Niagara stack.

module load CCEnv
module load vasp/5.4.4

You can run the script given in the previous section by substituting the previous module commands with the above two.