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 can be activated using the module file:
module load VASP/5.4.1-intel-2019b module load VASP/5.4.4-intel-2019b
The VASP executables are
Important note: 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.
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 by typing
#!/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/5.4.1-intel-2019b mpirun -np 4 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
These installations were tested by running a batch job using the
my_job.sh batch script above, and the input for the “O atom” example (https://cms.mpi.univie.ac.at/wiki/index.php/O_atom) from the online VASP tutorials (https://cms.mpi.univie.ac.at/wiki/index.php/VASP_tutorials).