VASP¶

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 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.

Licensing¶

VASP is available only to users who already have an existing VASP license. If you need to use VASP, please, send your license information to support-cc@dipc.org.

Once we confirm the validity of the license we grant you access to VASP binaries.

Usage¶

VASP Module¶

VASP has to be loaded using Lmod to running it.

$ module load VASP

Once the module has been loaded you will need to set some enviroment variables:

You can also list all available versions using Lmod's spider command:

$ module spider VASP

----------------------------------------------------------
VASP:
----------------------------------------------------------
Versions:
     VASP/5.4.1-05Feb16-OMC-intel-2018b
     VASP/5.4.4-intel-2017b
     VASP/5.4.4-intel-2018a
     VASP/5.4.4-intel-2018b-debug
     VASP/5.4.4-Wannier90-1.2-intel-2017b
     VASP/5.4.4-Wannier90-1.2-intel-2018a
     VASP/5.4.4-Wannier90-1.2-modified-Z2Pack-intel-2017b

Each VASP module can provide up to four different binaries:

• vasp_std : standard binary that can also be invoked as vasp.
• vasp_ncl : non-collinear spin or spin-orbit binary. Can also be invoked as vasp-spin-orbit.
• vasp_gam : gamma point.
• vasp_gpu : GPU capable VASP binary.
• vasp_gpu_ncl: non-collinear spin or spin-orbit binary with GPU acceleration.

How to run VASP on Atlas FDR¶

Running through TORQUE¶

Submission scripts should contain the following lines to run VASP:

#!/bin/bash
#PBS -q parallel
#PBS -l nodes=1:ppn=24
#PBS -l mem=192gb
#PBS -l cput=1000:00:00
#PBS -N JOB_NAME

module load VASP/5.4.4-intel-2018a

cd $PBS_O_WORKDIR

export NPROCS=`wc -l < $PBS_NODEFILE`

mpirun -np $NPROCS vasp > vasp.log

Running through SLURM¶

Submission scripts should contain the following lines to run VASP:

#!/bin/bash
#SBATCH --partition=test
#SBATCH --job-name=Pd3Ti_60
#SBATCH --cpus-per-task=1
#SBATCH --mem=50gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err

module load VASP/5.4.4-intel-2017b

srun --cpu_bind=cores vasp

How to run VASP on Atlas EDR¶

To run batch jobs on Atlas EDR you need to prepare a batch script and submit it to the batch system with the sbatch command.

$ sbatch batch_script.slurm

Here some samples to submit VASP jobs to Atlas EDR:

#!/bin/bash
#SBATCH --partition=regular
#SBATCH --job-name=VASP_job
#SBATCH --cpus-per-task=1
#SBATCH --mem=200gb
#SBATCH --nodes=8
#SBATCH --ntasks-per-node=48
#SBATCH --output=%x.out
#SBATCH --error=%x.err

module load VASP/<version>

srun --cpu_bind=cores vasp

#!/bin/bash
#SBATCH --partition=regular
#SBATCH --job-name=VASP_job
#SBATCH --gres=gpu:p40:2
#SBATCH --mem=200gb
#SBATCH --cpus-per-task=1
#SBATCH --nodes=8
#SBATCH --ntasks-per-node=48
#SBATCH --output=%x.out
#SBATCH --error=%x.err

module load VASP/<version>

srun --cpu_bind=cores vasp_gpu

Links¶

• VASP site
• VASP manual