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Excerpt
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Purpose: ab initio Molecular Dynamics
Latest version: 56.41.42
License: (warning) Must be provided by the user 
                 Proprietary
Website: https://www.vasp.at/_ext-link

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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.


Code Block
languagebash
themeEmacs
titlevasp_example.slm
#!/bin/bash
#SBATCH -J vasp_example
#SBATCH -e vasp_example.err
#SBATCH -o vasp_example.out
#SBATCH -p std
#SBATCH -n 8
#SBATCH -t 0-01:00

module load apps/vasp/5.4.4
ulimit -s unlimited
 
##
#  Modify the input and output files!
INPUT_FILE={INCAR,KPOINTS,POTCAR,POSCAR}
OUTPUT_FILE=OUTCAR
 
##
#  You don't need to modify nothing more
cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH}
cd ${SCRATCH}
 
srun $(which vasp_std)
 
cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR}

Sbatch options:

The options shown in the example are detailed below. For more information and a more comprehensive list of available options, see the sbatch command page.

  • -J: Name for the job's allocation.
  • -e: Name of the stderr redirection filename.
  • -o: Name of the stdout redirection filename.
  • -p: Name of the partition (queue) where the job will be submitted.

  • -n: Number of tasks.

  • -c: Number of cores per task.
  • -t: Set the job's time limit. If the job don't finish before the time runs out, it will be killed.