VASP

Last Update: 27 Nov. 2024

VASP (Vienna Ab-initio Simulation Package) is the first-principles electronic structure calculation program package using plane wave/pseudopotential basis using density functional theory. Calculations using periodic boundary conditions for crystals and inorganic solids are possible.

Available users

• About VASP usage license
  To use VASP on Genkai, users need obtain a VASP license themselves. If you wish to use this service, please let us know the following information by email.

• Target account on Genkai

• Email address applied to VASP Group

• VASP license certificate

Contact information

For purchasing and inquiries regarding licenses, please contact the following (VASP Group).
VASP Group

How to check execution privileges

After providing the VASP usage license information, we will grant you execution privileges so that you can use the appropriate version of VASP at our center.
For execution privileges, check whether “vasp6 (vasp6 series)” is included in “groups=” as shown below.

$ id
　uid=12345(a12345a) gid=31234(gr991234) groups=31234(gr991234),…40012(vasp6)…

Module

Usage

For information on how to create VASP input files, please refer to the VASP Workshop Lectures on the Documentation page of the official website.

• VASP Workshop Lectures

Setup Environment (module)

VASP 6.4.3（CPU）

$ module load intel
$ module load impi
$ module load vasp

VASP 6.4.3（GPU）

$ module load nvidia
$ module load nvompi
$ module load vasp-gpu

Execution

Batch processing script description example (CPU)

#!/bin/bash

#PJM -L rscgrp=a-batch
#PJM -L node=1
#PJM --mpi proc=8
#PJM -L elapse=2:00:00
#PJM -j

module load intel
module load impi
module load vasp

mpiexec vasp_std

• Execution in subsystem A.
• VASP executes by occupying the allocated physical node. We recommend setting the node to be exclusive, such as node=1.

Batch processing script description example (GPU)

#!/bin/bash

#PJM -L rscgrp=b-batch
#PJM -L node=1
#PJM --mpi proc=4
#PJM -L elapse=2:00:00
#PJM -j

module load nvidia
module load nvompi
module load vasp-gpu

mpirun vasp_std

• Execution in subsystem B.
• VASP executes by occupying the allocated physical node. We recommend setting the node to be exclusive, such as node=1.
• One node is used and the number of MPI parallels per node is set as 4. Please pay attention to the messages output as there is a limit to the number of MPI parallels in the GPU version.