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Excerpt
Section
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titleInformation

Purpose: ab initio Molecular Dynamics
Latest version: 5.4.4
License:

Proprietary

 (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

. Warning
titleLicense
To run this program, the user/group must provide their own license

.

SLURM Submit script example

For more information use the Job Script Generator [old].


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 -Nn 18
#SBATCH -n 8t 0-01:00

module load apps/vasp/5.4.4
ulimit -s unlimited
 
INPUT_DIR=$SLURM_SUBMIT_DIR
OUTPUT_DIR=$SLURM_SUBMIT_DIR
INPUT_FILES=$(ls ${INPUT_DIR}/{##
#  Modify the input and output files!
INPUT_FILE={INCAR,KPOINTS,POTCAR,POSCAR})

cp $INPUT_FILES $SCRATCH
cd $SCRATCH

mpirun `which vasp_std`

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 ./* $OUTPUT${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:
 Specify a name
  •  Name for the job's allocation.
 The default is the name of the batch script.
  • -e:
Specify a name for the error output file
  •  Name of the stderr redirection filename.
  • -o:
 Specify a name for the output file
  •  Name of the stdout redirection filename.
  • -p:
Specify the name
  • Name of the partition (queue) where the job will be
submited
  • submitted.
The default is std.

  • -

N

  • n: Number of

nodes requested for allocation

  • tasks.

  • -
n, --ntasks
  • c: Number of
processes requested for allocation
  • cores per task.
  • -
-mem: Amount of memory allocated per node
  • t: Set the job's time limit. If the job don't finish before the time runs out, it will be killed.