VASP

2019-09-12T15:41:11Z

Kmills: vasp binary that module loads is vasp_std (or vasp_gam, or vasp_ncl), but NOT just vasp

The [https://www.vasp.at 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 [mailto:support@computecanada.ca write to Compute Canada support] requesting access to VASP with the following information:
* Include license holder (your PI) information:
*# Name
*# Email address
*# Department and institution (university).
* Include license information:
*# Indicate the version of VASP license ('''VASP version 4 or version 5''').
*# 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 [[#Licensing | the licensing section]] above.

==VASP 5.4.4==

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

<source lang="bash">
#!/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_std
</source>
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.

SciNet Users Documentation - User contributions [en]

VASP