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The email addresses for the accounts must match the email em[Dev]VASPail addresses that are used on the VASP licensing portal.

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Generally, up to 6 users can be on a single licence.  Note that licences are restricted to particular versions of VASP.

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Using VASP on Setonix

VASP is installed for the GNU programming environment on Setonix.

#!/bin/bash -l
#SBATCH --job-name=something
#SBATCH --ntasks=128
#SBATCH --ntasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --partition=work
#SBATCH --exclusive
#SBATCH --account=[your-account]
#SBATCH --time=02:00:00
#SBATCH --nodes=1
 
#Swap programming environments
as required
module load vasp/5.4.4
 
ulimit -s unlimited
 
srun -N 1 -c 1 -n 128 vasp_std > vasp.log

The ulimit command is required because VASP uses a large amount of stack memory in addition to heap memory.  This does not unlock more physical memory or change the amount of memory allocated to the job.

In VASP versions 5.4.4, 6.2.1 and 6.3.0 there are three default binaries created:

• vasp_std
• vasp_gam
• vasp_ncl

GPU-enabled builds of VASP are not available on Setonix.

Install a custom build of VASP

Pawsey staff does not install any VASP customisations globally. If you need a modified version of VASP, you can install it from a source archive using Spack. Note that you must have a valid VASP license and be able to download the VASP source code from the VASP portal before you can build a custom VASP installation.

Install VASP with support for VASPsol and VTST

VASPsol is a and VTST are popular customisation package packages for VASP, that ; VASPsol enables calculations using an implicit solvation model, while VTST is a utility for finding saddle points and evaluating transition state theory (TST) rate constants.

Users with a valid VASP license can use Spack to install VASP with VASPsol support, VTST, or both. Note how the Spack installation command needs to be run from a directory containing the VASP source archive for the requested version.

The example below shows the procedure to install VASP 65.4.34.0 pl2 with VASPsol and VTST using Spack:

$ ls 
vasp.5.64.34.0pl2.tgz

$ module load spack/0.1719.0
Note: when this module is unloaded, the shell environment will NOT revert to its original state, and retain
some Spack settings. If you need the original shell environment, start a new shell session instead. 

$ spack install vasp@6vasp@5.4.34.0pl2 +scalapack +vaspsol +vtst
==> Installing vasp-65.4.34.0pl2-2nqaekvuhww47frmxtu7ui32a3mpnzo27p4vkc6ncmxw7ceochhxbqla36fvecfe
==> No binary for vasp-65.4.34.0pl2-2nqaekvuhww47frmxtu7ui32a3mpnzo27p4vkc6ncmxw7ceochhxbqla36fvecfe found: installing from source
[..]
==> vasp: Successfully Fetching file:///software/setonix/2022.05/pawsey-spack-config/setonix/environments/env_apps/vasp.6.3.0.tgz
[..]installed vasp-5.4.4.pl2-7p4vkc6ncmxw7ceochhxbqla36fvecfe
  Fetch: 1.49s.  Build: 20m 50.73s.  Total: 20m 52.22s.
==> vasp: Successfully installed vasp-65.4.34.0pl2-2nqaekvuhww47frmxtu7ui32a3mpnzo27p4vkc6ncmxw7ceochhxbqla36fvecfe
  Fetch: 19.49s56s.  Build: 20m12m 5028.73s45s.  Total: 20m12m 5238.22s01s.
[+] /software/projects/your_project/your_username/setonix/20222023.0508/software/craylinux-sles15-zen3/gcc-1112.2.0/vasp-65.4.34.0pl2-2nqaekvuhww47frmxtu7ui32a3mpnzo27p4vkc6ncmxw7ceochhxbqla36fvecfe

$ spack module lmod refresh -y vasp
==> Regenerating lmod module files

Note that this procedure has currently been tested with the following versions and options:

• vasp@5.4.4 +scalapack +vaspsol +vtst
• vasp@5.4.4.pl2 +scalapack +vaspsol +vtst
• vasp@6.2.1 +scalapack +vaspsol
• vasp@6.3.0 +scalapack +vaspsol

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External links

• Peter Larsson's work on optimising VASP performance may be useful

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• https://www.nsc.liu.se/~pla/blog/2015/01/12/vasp-how-many-cores/
• https://www.pdc.kth.se/software/software/VASP/beskow/5.3.5-31Mar14/index.html

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• when choosing the number of cores, cores per node, and VASP parameters such as NPAR, KPAR, NCORE and NSIM: Selecting the Right Number of Cores for a VASP Calculation.
• The VASP user manual has information on parallelisation and performance which may also be useful when choosing parameters for a VASP calculation: VASP User Manual: Parallelisation.