VASP
Description
VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous ground state.
Special Note:
VASP is licensed software and only available to licensed users. The licenses are available in increments of six at a time. Please see the VASP Licensing FAQ for more details. Licensed researchers should notify the VASP developers of changes to their allowed user list and then copy us on the response so that we can adjust access accordingly.
Required Modules
Parallel
Version built with Intel compilers
- intel/2018.1.163
- openmpi/3.0.0
- vasp
System Variables
- HPC_VASP_DIR - installation directory
- HPC_VASP_BIN - executable directory
- HPC_VASP_LIB - library directory
Building VASP
See the VASP_make page for VASP Sample Makefile
JOB Script Examples
Expand to see a script example.
Sample Job Script for Parallel Run
#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=ALL
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-socket=8
#SBATCH --distribution=cyclic:cyclic
#SBATCH --mem-per-cpu=2G
#SBATCH --time=04:00:00
module purge
module load intel/2018 openmpi/3.0.0 vasp/5.4.4
srun --mpi=${HPC_PMIX} vasp_std