Purpose: ab initio Molecular Dynamics
Latest version: 6.1.2
License: Must be provided by the user
Proprietary
Website: https://www.vasp.at/
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.
#!/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.