VASP

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

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 on Niagara

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

 module purge
 module load CCEnv
 module load StdEnv
 module --show_hidden spider vasp

You will only be able to load the VASP module if you are part of the 'vasp' group. 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 load CCEnv
module load StdEnv
module load vasp/5.4.4

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

mpirun vasp

The input files must be named

Running using the CC installation

Ansys 19.0

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

module load CCEnv
module load ansys/19.0

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