VASP¶

What is VASP?¶

The Vienna Ab initio Simulation Package (VASP) is a software package for performing electronic structure calculations with periodic boundary conditions. It is most commonly used to perform density functional theory (DFT) calculations in a plane wave basis using the projector augmented wave (PAW) method.

For a full documentation of VASP, visit: https://www.vasp.at

Using VASP at ALCF¶

VASP is commercial software. Access to binaries compiled by ALCF can only be granted after the user requesting access has been verified to be on the VASP license by an official VASP license distributor.

To access the VASP binary at ALCF, please email the details listed directly below to support@alcf.anl.gov. It can take up to 5–10 business days to verify a VASP license.

Information to provide:

User’s full name:
User’s ALCF username:
Name of the organization that purchased the VASP license:
VASP license purchased from (University of Vienna or MaterialsDesign):
Principal investigator who is the POC for the VASP license:
VASP license number:
Version of VASP requested (VASP 6.x):

Support policy¶

ALCF suport team compiles the latest release of VASP on a per-request basis. We do not offer support for compiling customized versions of VASP or with plugins. Support for scientific runs that encounter performance or numerical issues should be directed to the official VASP support mailing list or the VASP user forum. ALCF can provide limited help with fatal runtime errors encountered on ALCF systems.

Once the user licence is validated, ALCF will add the user to the UNIX groups: vasp65 or vasp6 , and grant access to the subdirectories in /soft/applications/vasp.

How to obtain the code¶

The VASP source can only be obtained from an official license reseller of VASP. This is either the University of Vienna or Material Designs, Inc.

Building VASP 6.6.x on Aurora¶

This section describes a VASP 6.6.x build configuration for Aurora using:

oneAPI
OpenMP offload
Cray MPI

General compiling/installing instructions provided by VASP support¶

Instructions and samples of makefile.include can be found on the vasp.at wiki page.

The example below was adapted for Polaris from the VASP wiki page for makefile.include found here.

makefile.include
# Precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Dtbdyn \
              -Dfock_dblbuf \
              -D_OPENMP \
              -DINTELMKL

CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC          = mpif90 -fc=ifx -fiopenmp
FCL         = mpif90 -fc=ifx
FREE        = -free -names lowercase

FFLAGS      = -assume byterecl -w

OFLAG       = -O2
OFLAG_IN    = $(OFLAG)
DEBUG       = -O0

# For what used to be vasp.5.lib
CPP_LIB     = $(CPP)
FC_LIB      = $(FC)
CC_LIB      = icx
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS    = icpx
LLIBS       = -lstdc++

LIB        += oneapi
LLIB       += -Loneapi -lZeInterface

# OMP offloading
CPP_OPTIONS+= -DOMP_OFFLOAD
# this enables offloading plus AoT compiling of target device code
FFLAGS     += -fopenmp-targets=spir64_gen -Xs "-device pvc"


# Workarounds for problems with fpp and ifx
FFLAGS     += -switch no-use-host-usm-for-implicit-reduction-map
IFX_BUILD_DATE = $(shell ifx --version | grep ifx | awk '{print $$4}')
CPP_OPTIONS+= -D__INTEL_COMPILER_BUILD_DATE=$(IFX_BUILD_DATE)

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS     += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
FCL        += -qmkl -fiopenmp -fopenmp-targets=spir64_gen -Xs "-device pvc" -fopenmp-device-code-split=per_kernel -fopenmp-max-parallel-link-jobs=8 -lze_loader
MKLROOT    ?= /path/to/your/mkl/installation
LLIBS      += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_sycl
INCS        =-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw

# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS       += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS    += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
#FCL         = mpiifort fftlib.o -qmkl
#CXX_FFTLIB  = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS       += fftlib

# For machine learning library VASPml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CXX_ML       = mpiicpc -cxx=icpx -qopenmp
#CXXFLAGS_ML  = -O3 -std=c++17 -Wall
#INCLUDE_ML   =
## This may be required for the C++17 filesystem library if the underlying
## system compiler is older than GNU 9.1. For newer versions this can be removed.
#LLIBS       += -lstdc++fs

Setting up compiler and libraries with `module`¶

The following modules will update the include and library paths used by the Cray compiler wrapper mpif90 to load additional math libraries for the CPU and GPU.

module restore
module load oneapi/release/2025.3.1

Compiling VASP¶

After loading the modules and placing makefile.include in the vasp source folder, compiling all the object files and binaries is done with:

1	`make -j1`

Running VASP on Aurora¶

An example of a submission script can be found here /soft/applications/vasp/example.script.sh.

A typical submission script looks like this:

script.sh
#!/bin/bash -l
#PBS -N AFFINITY
#PBS -l select=4
#PBS -l place=scatter
#PBS -l walltime=0:10:00
#PBS -l filesystems=<fs1:fs2>
#PBS -q debug-scaling
#PBS -A <MYPROJECT>

export TZ='/usr/share/zoneinfo/US/Central'
cd ${PBS_O_WORKDIR}

NNODES=`wc -l < $PBS_NODEFILE`
NRANKS=12 # Number of MPI ranks to spawn per node
NDEPTH=4 # Number of hardware threads per rank (i.e. spacing between MPI ranks)
NTHREADS=4 # Number of software threads per rank to launch (i.e. OMP_NUM_THREADS)

NTOTRANKS=$(( NNODES * NRANKS ))

echo "NUM_OF_NODES= ${NNODES} TOTAL_NUM_RANKS= ${NTOTRANKS} RANKS_PER_NODE= ${NRANKS} THREADS_PER_RANK= ${NTHREADS}"

export OMP_NUM_THREADS=${NTHREADS}
export OMP_PLACES=cores
export OMP_PROC_BIND=close
export OMP_STACKSIZE=1G


# keep both for the test
export MPIR_CVAR_ENABLE_GPU=1 #enables GPU-aware MPI support 
export MPICH_GPU_SUPPORT_ENABLED=1

export I_MPI_OFFLOAD=1 #enable GPU to GPU comm

export CPU_BIND_SCHEME="--cpu-bind=list:1-8:9-16:17-24:25-32:33-40:41-48:53-60:61-68:69-76:77-84:85-92:93-100"
export AFFINITY=$(which gpu_tile_compact.sh)

bin=/soft/applications/vasp/vasp.6.6.0/bin/vasp_std

mpiexec -n ${NTOTRANKS} -ppn ${NRANKS} --depth=${NDEPTH} --cpu-bind depth --env OMP_NUM_THREADS=${NTHREADS} --env OMP_PLACES=cores --env OMP_STACKSIZE=1G $AFFINITY $bin

Submission scripts should have executable attributes to be used with qsub script mode:

chmod +x script.sh
qsub script.sh