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.
VASP 5.4.1 or 5.4.4 can be activated using one of the module load commands below:
module load VASP/5.4.1-intel-2019b module load VASP/5.4.4-intel-2019b
The VASP executables are
Only licensed users of VASP are entitled to use the code; refer to VASP’s website for license details: https://www.vasp.at/registration_form/ . Access to VASP on Bessemer is restricted to members of the unix group
To be added to this group, please contact
email@example.com and provide evidence of your eligibility to use VASP.
VASP Pseudopotentials can be found in the
$VASP_ROOT directory in versioned
potpaw sub-directories after loading the module, e.g. :
$ module load VASP/5.4.1-intel-2019b $ ls $VASP_ROOT bin easybuild potpaw_LDA potpaw_PBE
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,
my_job.sh, to run
vasp_std and which is submitted to the queue with the command
#!/bin/bash #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --mem=4000 #SBATCH --time 00:30:00 #SBATCH --job-name=VASPTEST #SBATCH --output=VASPTEST.job #SBATCH --firstname.lastname@example.org #SBATCH --mail-type=ALL module load VASP/5.4.4-intel-2019b srun --export=ALL vasp_std
The script requests 4 cores using Intel MPI with a runtime of 30 mins and 4 GB of real memory.
VASP 5.4.1 and 5.4.4 were installed using Easybuild, build details can be found in
Module files have been modified to include the VASP Pseudopotentials directory environment variables. Installations have also been modified and had
correctly versioned Pseudopotentials folders symlinked into their
$VASP_ROOT directory from the main Pseudopotentials storage directory as indicated by
VASP Pseudopotential files downloaded from the VASP portal and/or license holders can provide future versions as these are provided under the same license as the program.
The module files are:
These installations were tested by running a batch job using the
my_job.sh batch script above with the input for the “O atom” example (https://www.vasp.at/wiki/index.php/O_atom) from the online VASP tutorials (https://www.vasp.at/wiki/index.php/Category:Tutorials).