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Information

Purpose: ab initio Molecular Dynamics
Latest version: 5.4.4
License: Proprietary
Website: https://www.vasp.at/ extlink-icon

Vienna Ab-Initio Simulation Package (VASP) is a program for plane-wave ab initio molecular dynamics.

VASP is a package to perform Born-Oppenheimer ab initio molecular dynamics (MD) simulations, employing a plane-wave DFT approach (LDA, GGA, meta-GGA, hybrids) to electronic structure. It implements either Vanderbilt pseudopotentials or the projector-augmented wave (PAW) method and Pulay-Broyden convergence to compute the ground electronic state at each step, as opposed to Car-Parrinello molecular dynamics.

 

 

SLURM Submit script example

For more information use the Job Script Generator.

vasp_example.slm
#!/bin/bash
#SBATCH -J vasp_example
#SBATCH -e vasp_example.err
#SBATCH -o vasp_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=8
#SBATCH --mem=3G

module load apps/vasp/5.4.4
 
INPUT_DIR=${PWD}
OUTPUT_DIR=${PWD}
INPUT_FILES=$(ls ${INPUT_DIR}/{INCAR,KPOINTS,POTCAR,POSCAR})

cp $INPUT_FILES $SCRATCH
cd $SCRATCH
 
mpirun `which vasp_std`

cp ./* $OUTPUT_DIR

Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.

  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • --nodes: Number of nodes requested for allocation.
  • --ntasks: Number of processes requested for allocation.
  • --mem: Total amount of memory allocated.

 

 

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