Introduction

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Official Website for VASP®: https://vasp.at

Getting VASP Source Code

VASP® is copyright-protected software, users need to purchase a VASP license to access the software package. Hence, a manual download is required for VASP.  Spack will search your current working directory for the download files.

Steps to download VASP is available at: FAQs (vasp.at)

Build VASP using Spack

Please refer to this link for getting started with spack using AMD Zen Software Studio

    # Building VASP with AOCC
$ spack install vasp +openmp +fftlib %aocc ^amdfftw ^amdblis threads=openmp ^amdlibflame ^amdscalapack ^openmpi fabrics=cma,ucx

Explanation of the command options

Symbol
 Meaning
%aocc Build VASP using the AOCC compiler.
+openmp Build VASP with OpenMP support enabled.
^amdfftw Use amdfftw as the FFTW implementation.
^amdscalapack Use amdscalapack as the SCALAPACK implementation. 
^amdblis threads=openmp Use amdblis as the BLAS implementation with OpenMP support.
^amdlibflame Use amdlibflame as the LAPACK implementation.
^openmpi fabrics=cma,ucx

Use OpenMPI as the MPI provider and use the CMA network for efficient intra-node communication, falling back to the UCX network fabric, if required. 

Note: It is advised to specifically set the appropriate fabric for the host system if possible. Refer to Open MPI with AMD Zen Software Studio for more guidance.

Running VASP

The following example illustrates the running of VASP with Si256_VJT_HSE06 dataset. 

Run Script for AMD EPYC™ Processors

    #!/bin/bash
# Loading vasp build with AOCC
spack load vasp %aocc

# Si256 dataset is available with VASP source at testsuite/tests/Si256_VJT_HSE06
VASP_SOURCE=<Path to the VASP source file>
cd ${VASP_SOURCE}/testsuite/tests/Si256_VJT_HSE06

# Steps to setup the input files for run
cp INCAR.1.STD INCAR
cp ${VASP_SOURCE}/testsuite/POTCARS/POTCAR.Si256_VJT_HSE06 POTCAR

# Mapping of process to hardware resources
# For AMD EPYC processors it is recommended to use a single rank per L3 cache
# and set OMP_NUM_THREADS to the number of cores per L3 cache. Below is the example
# for processors with 8 cores per L3 cache, hence using OMP_NUM_THREADS=8
CORES_PER_L3CACHE=8
NUM_CORES=$(nproc)
export OMP_NUM_THREADS=${CORES_PER_L3CACHE}  # 8 threads per MPI rank. Recommended OMP_NUM_THREADS= #cores per L3 cache

MPI_RANKS=$(( $NUM_CORES / $OMP_NUM_THREADS ))
RANKS_PER_L3CACHE=$(( $CORES_PER_L3CACHE / $OMP_NUM_THREADS ))
MPI_OPTS=”-np $MPI_RANKS --map-by ppr:$RANKS_PER_L3CACHE:l3cache:pe=$OMP_NUM_THREADS”

# Running VASP
mpirun $MPI_OPTS vasp_std

Note: The above build and run steps are tested with VASP-6.4.3, AOCC-5.0.0, AOCL-5.0.0, and OpenMPI-5.0.5 on Red Hat Enterprise Linux release 8.9 (Ootpa) using Spack v0.23.0.dev0 (commit id : 2da812cbad ).

For technical support  on the tools, benchmarks and applications that AMD offers on this page and related inquiries, reach out to us at toolchainsupport@amd.com.