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VASP on Lawrencium

The Vienna Ab initio Simulation Package (VASP) is a suite for quantum-mechanical molecular dynamics (MD) simulations and electronic structure calculations. VASP is a licensed package and the license is sold on a research group basis. HPCS group has compiled a VASP 6.4.1 version of the package on Lawrencium. License holder users or group of users can get access to package on request. New licensees need to complete the VASP: Access Request form to be added to the linux groups authorized to use VASP. Please, provide the proof of purchase with this request. Please feel free to reach out to us at hpcshelp@lbl.gov if you would like us to update the version of the package.

VASP binaries provided on Lawrencium are compiled targeting CPU or GPU partitions. Following guidelines can help users to run vasp calculation.

VASP CPU Binary (Intel Compiler)

The vasp/6.4.1-cpu-intel module is compiled using the intel compiler and mpi modules. To load the module:

module load intel-oneapi-compilers/2023.1.0
module load intel-oneapi-mpi/2021.10.0
module load vasp/6.4.1-cpu-intel

Sample VASP CPU slurm script

Please modify the account, qos, ntasks, time and other variables in the sample job scripts below appropriately before running your job. 

#!/bin/bash
#SBATCH --job-name="check"
#SBATCH --ntasks=14
#SBATCH --cpus-per-task=4
#SBATCH --output=%x.out
#SBATCH --error=%x.err
#SBATCH --time=1:00:00
#SBATCH --partition=lr7
#SBATCH --account=<account>
#SBATCH --qos=lr_normal

module load intel-oneapi-compilers/2023.1.0
module load intel-oneapi-mpi/2021.10.0
module load vasp/6.4.1-cpu-intel

export OMP_NUM_THREADS=4

srun --mpi=pmi2 vasp_std

VASP GPU Binary (NVHPC SDK)

The vasp/6.4.1-gpu module is compiled using NVHPC SDK. To load the module:

module load nvhpc/23.11
module load vasp/6.4.1-gpu

Sample VASP GPU slurm script

The following sample script runs VASP on a H100 es1 node using 2 H100 GPUs.

#!/bin/bash
#SBATCH --job-name="rfm_VASPCheck_1401ba9b"
#SBATCH --ntasks=2
#SBATCH --cpus-per-task=14
#SBATCH --output=vasp_job.out
#SBATCH --error=vasp_job.err
#SBATCH --time=1:00:00
#SBATCH --partition=es1
#SBATCH --account=<account>
#SBATCH --qos=es_normal
#SBATCH --gres=gpu:H100:2

module load nvhpc/23.11
module load vasp/6.4.1-gpu

export PMIX_MCA_psec=native
export OMP_NUM_THREADS=1

mpirun -np 2 vasp_std

Compiling VASP

Users can also compile the package on their own in their home or group space. Please reach out to us if you help setting up makefile for GNU, intel or nvhpc compilers.