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.
After connecting to Stanage (see section Connecting with SSH), you can start an interactive graphical session.
VASP 5.4.4 can be activated using one of the module load command below:
module load VASP/5.4.4-intel-2022b
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 directory pointed to by the
$PSEUDOPOTENTIAL_DIR in versioned
$ ls $PSEUDOPOTENTIAL_DIR/5.4 potpaw_LDA potpaw_PBE
Note that the
$PSEUDOPOTENTIAL_DIR environment variable is only defined after you have loaded a VASP environment module.
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,
run.sh, to run
vasp_std and which is submitted to the queue with the command
#!/bin/bash #SBATCH --nodes 16 #SBATCH --ntasks-per-node 1 #SBATCH --mem=16000 #SBATCH --time 00:30:00 #SBATCH --firstname.lastname@example.org #SBATCH --mail-type=ALL module load VASP/5.4.4-intel-2022b rm results.dat drct=$(pwd) for i in std_relaxation constrMD_microcanonical constrMD_canonical do cd $drct/$i ln -sf ../POTCAR . ln -sf ../POSCAR . ln -sf ../KPOINTS . srun --export=ALL vasp_std /bin/rm CHG* WAVECAR done
The script requests 16 cores (one core per node) using Intel MPI with a runtime of 30 mins and 16 GB of real memory. The batch script above with the input for the “Adsorption of H2O on TiO2” example (https://www.vasp.at/wiki/index.php/Adsorption_of_H2O_on_TiO2) from the online VASP tutorials (https://www.vasp.at/wiki/index.php/Category:Tutorials).
Not relevant for Pilot User phase.