VASP

Overview

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Available Versions

  • 6.3.0 – compiled with the INtel 19.1 compiler – Apr 2022
  • 6.1.2 – compiled with the Intel 19.1 compiler – Oct 2021 – to fix a problem with MKL.
  • 6.1.2 – compiled with the Intel 18 compiler
  • 5.4.4 – compiled with the Intel 19.1 compiler – Oct 2021 – to fix a problem with MKL.
  • 5.4.4 – compiled with the Intel 17 compiler

Some common modifications/plugins are available in some of the above. Please see the ‘Running the Application’ section for more details. Note: All users are responsible for checking their results, VASP do not necessarily endorse or recommend the modifications that have been included.

Restrictions on use

  • Only users from a Research Group that have purchased a license for VASP may use the software. You may only use the versions for which you have a license.
  • The software cannot be accessed unless you are added to the correct unix group.
  • All access must be authorised by the license holder. Please ask the license holder (usually you PI / supervisor) to send a screenshot of the VASP online portal showing who is registered on their license.
  • All users must be registered against the correct license with the VASP code developers in Vienna. Maximum 6 users per license.
  • Use of VASP is “exclusively for non-profit research”. It is not to be “used in contractual research in co-operation with or for industry or for military insitutions.”
  • Visitors and collaborators from other organisations are not permitted to access the software.

Set up procedure

We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.

Load ONE of the following modulefiles:

module load apps/intel-19.1/vasp/5.4.4
        # Parallel only
        # includes a modification to constr_cell_relax.F
        # Watson Group occupation matrix control added Dec 2021
module load apps/intel-17.0/vasp/5.4.4
        # Some serial
        # includes VASPSOL, VTST, Wannier90

module load apps/intel-19.1/vasp/6.3.0
        # Parallel only
module load apps/intel-19.1/vasp/6.1.2
        # Parallel only
module load apps/intel-18.0/vasp/6.1.2
        # Parallel only
        # includes VTST

Running the application

Please do not run VASP on the login node. Jobs should be submitted to the compute nodes via batch.

VASP components

All installs contain:

std – multi k-point
gam – gamma point only
ncl – non-co-linear magnetism

and these are reflected in the naming of the executables (see below).

VASP 5.4.4 (Intel 17), inc VASPSOL & VTST & Wannier90

This version has serial and parallel components accessed via the following executable names:

vasp_std_serial
vasp_std_par

vasp_gam_serial
vasp_gam_par

vasp_ncl_serial
vasp_ncl_par

VASPsol is also available (parallel only) for which the executable names are:

vasp_std_par_vaspsol
vasp_gam_par_vaspsol
vasp_ncl_par_vaspsol

VTST Tools exceutables (Installed 7th July 2020, vtstcode-179):

vasp_std_serial_vtst
vasp_gam_serial_vtst
vasp_ncl_serial_vtst

vasp_std_par_vtst
vasp_gam_par_vtst
vasp_ncl_par_vtst

Wannier90 exectuables (Parallel only, installed 10th June 2021)

vasp_std_par_w90
vasp_gam_par_w90
vasp_ncl_par_w90

VASP 5.4.4 (Intel 19.1), inc. modified constr_cell_relax.F and Watson Group occupation matrix control

Only parallel versions are available with the following executable names:

vasp_std_par
vasp_gam_par
vasp_ncl_par

At the request of a researcher the constr_cell_relax.F file was modified to enable relaxing of only the a and b axes of a supercell while keeping the c-axis fixed in length. Executable names (parallel only):

vasp_std_par_ccrmod
vasp_gam_par_ccrmod
vasp_ncl_par_ccrmod

Related VASP community discussion.

Dec 2021 – the Watson Group occupation matrix control was added. Executable names (parallel only):

vasp_std_par_omc
vasp_gam_par_omc
vasp_ncl_par_omc

VASP 6.1.2 (with VTST)

Only parallel versions are available with the following executable names:

vasp_std_par
vasp_gam_par
vasp_ncl_par

VTST Tools exceutables (Installed 8th March 2021, vtstcode-180):

vasp_std_par_vtst
vasp_gam_par_vtst
vasp_ncl_par_vtst

You will need to consult the VASP manual and decide which of the above is most appropriate to your work and if necessary change the executable name used in the examples below in your job script.

Serial batch job submission

Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).

Create a batch submission script (which will load the modulefile in the jobscript), for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
                    # NO -V line - we load modulefiles in the jobscript

module load apps/intel-17.0/vasp/5.4.4

vasp_std_serial

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel batch job submission – 2 to 32 cores – single compute node

Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).

Create a batch submission script, for example:

#!/bin/bash --login
#$ -cwd             # Job will run from the current directory
#$ -pe smp.pe 4
                    # NO -V line - we load modulefiles in the jobscript
module load apps/intel-17.0/vasp/5.4.4

mpirun -n $NSLOTS vasp_std_par
                        #
                        # Use the correct executable for your calculations
                        # (see above). For example, if doing non-colinear 
                        # calculations, use the vasp_ncl_par executable.

where $NSLOTS automatically picks up the number of cores requested on the -peline
Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel batch job submission – 48 or more cores in multiple of 24 – multiple compute nodes

Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).

Create a batch submission script, for example:

#!/bin/bash --login
#$ -cwd                       # Job will run from the current directory
#$ -pe mpi-24-ib.pe 48
                              # NO -V line - we load modulefiles in the jobscript
module load apps/intel-17.0/vasp/5.4.4

mpirun -n $NSLOTS vasp_std_par
                        #
                        # Use the correct executable for your calculations
                        # (see above). For example, if doing non-colinear 
                        # calculations, use the vasp_ncl_par executable.

where $NSLOTS automatically picks up the number of cores requested on the -peline

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Pseudopotentials

The path to these is as follows:

$VASP_HOME/pseudopotentials

Further info

Updates

6.1.2 & 5.4.4 were both recompiled with the Intel Compiler 19.1 in Oct 2021 due to some users reporting the following error:

Intel MKL ERROR: Parameter 4 was incorrect on entry to DSTEIN2

with some simulations/batch jobs. The MKL version in the Intel 17 compiler used for the original install had a known fault in certain situations, which was fixed by using a newer compiler. We have not recompiled all the plugins (e.g vaspsol, w90) as were are not aware of the issue affecting any of those jobs.

5.4.4 with modified constr_cell_relax.F installed Oct 2021.

6.1.2 Added Nov 2020

Last modified on October 6, 2022 at 10:16 am by George Leaver