VASP

*NOTE* You must be listed on the VASP licence in order to use the software! Contact an admin to get on the list.

VASP resources:

VASP Homepage

VASP Manual Wiki

Phonon calculations: Phonopy

Charge analysis: Bader charge

Structure database: Materials Project

Transition State Tools for VASP (VTST)

Alloy Theoretic Automated Toolkit (ATAT)

On Demeter:

~~Versions 5.3.5 and 5.4.1~~

~~Potential files can be found in: /share/apps/vasp/POTENTIALS/~~

~~5.3.5 submission script:~~

#!/bin/bash

#$ -N <job_name>

#$ -cwd

#$ -pe mpi <no._of_proc>

#$ -S /bin/bash

#$ -q <queue_name>

#$ -e vasp.err

#$ -o vasp.out

module purge

module load compilers/intel_16.0.3

module load apps/vasp_5.3.5

VASP=vasp_std

MPIRUN=mpiexec.hydra

$MPIRUN $VASP > job.log

5.4.1 submission script:

#!/bin/bash

#$ -N <job_name>

#$ -cwd

#$ -pe mpi <no._of_proc>

#$ -S /bin/bash

#$ -q <queue_name>

#$ -e vasp.err

#$ -o vasp.out

module purge

module load compilers/intel_16.0.3

module load apps/vasp_5.4.1

VASP=vasp_std

MPIRUN=mpiexec.hydra

$MPIRUN $VASP > job.log

In addition to the standard VASP binary we also have "vasp_gam", "vasp_ncl" and "vasp-vtst_std".

On Loren:

Version ~~5.3.5~~ and 5.4.1.

Potential files can be found in: /share/apps/vasp/POTENTIALS/

Submission script: same as Demeter's scripts

On Hermes:

Versions 5.3.5 only.

Potential files can be found in: /opt/VASP-resources/Potentials/

To use VASP follow these steps:

1) Add the following lines to .bashrc and .bash_profile under “# User specific aliases and functions” (eg. ‘nano ~/.bashrc’ and ‘nano ~/.bash_profile’)

export PATH=/opt/intel/openmpi-1.4.4/bin:$PATH

export LD_LIBRARY_PATH=/opt/intel/openmpi-1.4.4/lib:$LD_LIBRARY_PATH

2) Create a bin folder in your home directory (eg. ‘mkdir ~/bin’)

3) Copy vasp5.3.5_openmpi_1.4.4 from opt/VASP-resources to the bin folder (eg. ‘cp /opt/VASP-resources/vasp5.3.5_openmpi_1.4.4 ~/bin’)

Submission script:

#!/bin/bash

#$ -N <job_name>

#$ -cwd

#$ -pe mpi <no._of_proc>

#$ -S /bin/bash

#$ -q <queue_name>

#$ -e vasp.err

#$ -o vasp.out

export LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.8.273/mkl/lib/intel64

/opt/intel/openmpi-1.4.4/bin/mpirun /home/<username>/bin/vasp5.3.5_openmpi_1.4.4 > job.log

On HiPerGator:

#!/bin/bash

#SBATCH --job-name=<job_name>        # Job name

#SBATCH --mail-type=END              # Mail events (NONE, BEGIN, END, FAIL, ALL)

#SBATCH --mail-user=<email_address>  # Where to send mail

#SBATCH --ntasks=<eg. 16>            # Number of MPI ranks

#SBATCH --cpus-per-task=<eg. 1>      # Number of cores per MPI rank

#SBATCH --nodes=<eg. 2>              # Number of nodes

#SBATCH --ntasks-per-node=<eg. 8>    # How many tasks on each node

#SBATCH --ntasks-per-socket=<eg. 4>  # How many tasks on each CPU or socket

#SBATCH --distribution=cyclic:cyclic # Distribute tasks cyclically on nodes and sockets

#SBATCH --mem-per-cpu=<eg. 3600mb>   # Memory per processor (max 3600mb on burst queue)

#SBATCH --time=<eg. 00:30:00>        # Time limit hrs:min:sec

#SBATCH --output=<output_file_name>  # Standard output and error log

#SBATCH --qos=<queue_name>           # group name, add '-b' for burst queue

pwd; hostname; date

module load intel/2018 openmpi/3.0.0 vasp/5.4.4

VASP=vasp_std

srun --mpi=pmix $VASP > vasp.log 2>&1

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