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Prerequisites/Before you begin

Proof of a licence license is required before being granted access to VASP.

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The email addresses for the accounts must match the em[Dev]VASPail email 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 licenses are restricted to particular versions of VASP.

Note

If you haven't explcitly requested access to VASP, then, when you try to do anything VASP-related,
including just copying-and-pasting the example scripts on this page, you may see the following

slurmstepd: error: execve(): vasp_std: No such file or directory
slurmstepd: error: execve(): vasp_std: No such file or directory”

so, before contacting Pawsey to say that "VASP isn't working", check that you have,
or your PI, on your behallf, has, requested that you be added into the VASP groups.

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
 
module load vasp/5.4.4
 
ulimit -s unlimited
 
srun -N 1 -c 1 -n 128 vasp_std > vasp.log

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

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