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.
To run VASP you need to add the correct module to your environment.
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.
You can access the LDA and PBE pseudopotentials for VASP 5 here:
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
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 VASP 5.4.1 on ARCHER using GCC 5 (on GitHub)
- Compiling VASP 5.4.1 on ARCHER (Cray XC30, Ivy Bridge)
Compilation instructions for older VASP versions: