VASP

Licensing and Access

VASP is licensed software. You need a separate licence for VASP 4 and VASP 5. All users wishing to access the VASP package should have a valid VASP licence (see the VASP Web Page). Once you have a valid licence please submit a request via SAFE to request access on ARCHER.

Running

To run VASP you need to add the correct module to your environment.

VASP 5

To access VASP 5 you should load the vasp5 module in your job submission scripts:

module add vasp5

Once loaded, the executables are called:

  • vasp_std - Multiple k-point version
  • vasp_gam - GAMMA-point only version
  • vasp_ncl - Non-collinear version

All 5.4.* executables include the additional MD algorithms accessed via the MDALGO keyword.

Pseudopotentials

You can access the LDA and PBE pseudopotentials for VASP 5 here:

/work/y07/y07/vasp5/pot

Example Job Submission Script

The VASP job should be run from the directory in which the input files are stored. An example VASP 5 job submission script is shown below.

#!/bin/bash --login
#PBS -N vasp_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128
#PBS -l walltime=1:0:0

# Replace this with your budget code
#PBS -A budget

module add vasp5

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

aprun -n 3072 vasp_std

VASP 4

The default version of VASP 4 on ARCHER is currently 4.6.36 so

module add vasp4

will give you access to VASP 4.6.36.

The executables are called:

  • vasp4 - Multiple k-point version
  • vasp4.gamma - Gamma-point version
  • vasp4.noncollinear - Non-collinear version

The Gamma-point version generally runs around 30-50% faster than the multiple k-point version.

Compiling

Compilation instructions for older VASP versions: