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VASP is a non-free, computational chemistry software package

You need a valid licence to use this software.

Table of Contents

  1. General information
  2. How to access the software
  3. Example batch scripts
  4. Further information / Known issues


General information

In the HPC Cluster, VASP is usually build in multiple versions (using Intel compilers, Intel MPI and setting numerous definitions). Following versions are available:

  • vasp_gam
  • vasp_ncl
  • vasp_std

These are all built with MPI and ScaLAPACK support.

How to access the software

Depending on the version, you might have to load additional modules until you can load VASP:

module load intel-compilers/2022.1.0
module load impi/2021.6.0
module load VASP/6.3.2

Available VASP versions can be listed with module spider VASP. Specifying a version will list the needed modules: module spider VASP/6.3.2

The pseudo-potentials distributed with VASP and the pre-calculated kernel for the vdW-DF functional are available in the $EBROOTVASP/pseudopotentials/ directories.

Example batch scripts

Parallel VASP Job using MPI

### Job name
#SBATCH --job-name=VASP_MPI
### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=20:00
###  12 processes, all on one node
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
### Request memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=3900M
### Load the required modulefiles
module load intel-compilers/2022.1.0
module load impi/2021.6.0
module load VASP/6.3.2
### start the VASP MPI binary


Further information / Known issues

  • VASP is known to consume a lot of stack space.

    Since move to Slurm the 'ulimit -s' is set to 'unlimited' by default and

    all ulimit values are automatically propagated to all nodes,

    so now you do not need to do any additional hacks.

    Please remove all 'ulimit -s NNN' commands for you batch jobs.

  • Performance and scalability of VASP depends on parameters in the input data set. See

zuletzt geändert am 12.09.2023

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