Personal computer installation: Difference between revisions

Latest revision as of 10:10, 10 June 2024

Here you will find instructions on how to install VASP on some widely-used Linux distributions. For the sake of simplicity the suggested build processes rely as much as possible on compilers and libraries provided by the operating system's package manager. The focus is on minimizing the effort to obtain working VASP binaries with only little changes required to the provided makefile.include templates in the arch directory.

Warning: These short and convenient installation instructions may come at the cost of performance. They are not optimized with respect to compilers, libraries and hardware. Please consider benchmarking and optimizing your build process prior to large-scale production runs.

In order to verify each build we run the FAST category tests of the testsuite.

Tip: All build instructions presented here include HDF5 support to allow post-processing of results with py4vasp.

The build instructions have been tested on clean installations (virtual machines or docker images) of the operating systems in the following table. Search for your desired combination of OS and VASP and click on the provided link to get directly to the corresponding section on this page:

Operating system		VASP
Name	Version	6.3.0 - 6.3.1	6.3.2	6.4.X
Debian	11	Link
	12			Link
Ubuntu	20.04	Link
	22.04	Link
Fedora	35	Link
	37 - 38			Link
Rocky Linux	8.5	Link
	9.0		Link
	9.2			Link

A red box background indicates that there are known issues with the used compiler/library versions (see the individual instructions for details). The table and corresponding instructions will be updated when either a new version of VASP or a major release of the operating systems is available. However, not all combinations will be tested and hence some fields will stay blank. In these cases it may still be helpful to start from instructions for close-by tested combinations.

Debian

Building VASP 6.3.X to 6.4.X on Debian 11

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-10.2.1	openmpi-4.1.0	fftw-3.3.8	openblas-0.3.13		netlib-scalapack-2.1.0	hdf5-1.10.6	Memory-leak^[1]

These packages can be installed directly from the command line like this:

sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack-openmpi

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -L/usr/lib/x86_64-linux-gnu/hdf5/openmpi/ -lhdf5_fortran
INCS       += -I/usr/include/hdf5/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Building VASP 6.4.X on Debian 12

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-12.2.0	openmpi-4.1.4	fftw-3.3.10	openblas-0.3.21		netlib-scalapack-2.2.1	hdf5-1.10.8

These packages can be installed directly from the command line like this:

sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack-openmpi

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -L/usr/lib/x86_64-linux-gnu/hdf5/openmpi/ -lhdf5_fortran
INCS       += -I/usr/include/hdf5/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Ubuntu

Building VASP 6.3.0 - 6.3.1 on Ubuntu 20.04

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-9.4.0	openmpi-4.0.3	fftw-3.3.8	openblas-0.3.8		netlib-scalapack-2.1.0	hdf5-1.10.4	-

These packages can be installed directly from the command line like this:

sudo apt install make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the line adding -fallow-argument-mismatch to the variable FFLAGS:

# For gcc-10 and higher (comment out for older versions)
#FFLAGS     += -fallow-argument-mismatch

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack-openmpi

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -L/usr/lib/x86_64-linux-gnu/hdf5/openmpi/ -lhdf5_fortran
INCS       += -I/usr/include/hdf5/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Building VASP 6.3.X to 6.4.X on Ubuntu 22.04

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-11.2.0	openmpi-4.1.2	fftw-3.3.8	openblas-0.3.20		netlib-scalapack-2.1.0	hdf5-1.10.7	-

These packages can be installed directly from the command line like this:

sudo apt install rsync make build-essential g++ gfortran libopenblas-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-dev libhdf5-openmpi-dev

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack-openmpi

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -L/usr/lib/x86_64-linux-gnu/hdf5/openmpi/ -lhdf5_fortran
INCS       += -I/usr/include/hdf5/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Fedora

Building VASP 6.3.0 - 6.3.1 on Fedora 35

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-11.2.1	openmpi-4.1.1	fftw-3.3.8	openblas-0.3.19		netlib-scalapack-2.1.0	hdf5-1.10.7	Memory-leak^[1]

These packages can be installed directly from the command line like this:

sudo yum install gcc gcc-c++ gcc-gfortran openblas-devel openmpi-devel scalapack-openmpi-devel fftw-devel hdf5-openmpi-devel

Add the following lines to your .bashrc file located in your home directory:

export PATH=${PATH}:/usr/lib64/openmpi/bin/
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib

and either open a new shell or run this command to activate the lines above:

source ~/.bashrc

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -lhdf5_fortran
INCS       += -I/usr/lib64/gfortran/modules/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Building VASP 6.4.X on Fedora 37 to 38

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

OS version	Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
37	gcc-12.3.1	openmpi-4.1.4	fftw-3.3.10	openblas-0.3.21		netlib-scalapack-2.2.0	hdf5-1.12.1
38	gcc-13.2.1	openmpi-4.1.4	fftw-3.3.10	openblas-0.3.21		netlib-scalapack-2.2.0	hdf5-1.12.1

These packages can be installed directly from the command line like this:

sudo yum install rsync gcc gcc-c++ gcc-gfortran openblas-devel openmpi-devel scalapack-openmpi-devel fftw-devel hdf5-openmpi-devel

Add the following lines to your .bashrc file located in your home directory:

export PATH=${PATH}:/usr/lib64/openmpi/bin/
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib

and either open a new shell or run this command to activate the lines above:

source ~/.bashrc

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -lhdf5_fortran
INCS       += -I/usr/lib64/gfortran/modules/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Rocky Linux

Building VASP 6.3.0 - 6.3.1 on Rocky Linux 8.5

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-11.2.1	openmpi-4.1.1	fftw-3.3.5	openblas-0.3.12		netlib-scalapack-2.0.2	hdf5-1.10.5	Memory-leak^[1]

Some of these packages are available from the default package sources:

sudo dnf install openmpi-devel fftw-devel

Unfortunately the GCC version 8.5 provided by default is not suitable for compiling VASP. As an alternative we can use a newer version from the EPEL repositories:

sudo dnf install epel-release
sudo dnf install gcc-toolset-11-gcc gcc-toolset-11-gcc-c++ gcc-toolset-11-gcc-gfortran

Furthermore, some required libraries are available within the "PowerTools" repositories:

sudo dnf install dnf-plugins-core
sudo dnf config-manager --set-enabled powertools
sudo dnf install openblas-devel scalapack-openmpi-devel hdf5-openmpi-devel

Add the following lines to your .bashrc file located in your home directory:

export PATH=/opt/rh/gcc-toolset-11/root/bin/:/usr/lib64/openmpi/bin/:${PATH}

and either open a new shell or run this command to activate the lines above:

source ~/.bashrc

Mind: As long as the path /opt/rh/gcc-toolset-11/root/bin/ is in the PATH variable the system's default compiler binaries (gcc, g++, gfortran,...) are "hidden" behind the newer ones.

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -lhdf5_fortran
INCS       += -I/usr/lib64/gfortran/modules/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Building VASP 6.3.2 on Rocky Linux 9.0

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-11.2.1	openmpi-4.1.1	fftw-3.3.8	openblas-0.3.15		netlib-scalapack-2.2.0	hdf5-1.12.1	Memory-leak^[1]

Some of these packages are available from the default package sources:

sudo dnf install gcc gcc-c++ gcc-gfortran openmpi-devel fftw-devel

Some required libraries are available within the "CRB" ("Code Ready Builder") and EPEL repositories repositories:

sudo dnf config-manager --set-enabled crb
sudo dnf install openblas-devel
sudo dnf install epel-release
sudo dnf install scalapack-openmpi-devel hdf5-openmpi-devel

Add the following lines to your .bashrc file located in your home directory:

export PATH=${PATH}:/usr/lib64/openmpi/bin/
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib

and either open a new shell or run this command to activate the lines above:

source ~/.bashrc

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -lhdf5_fortran
INCS       += -I/usr/lib64/gfortran/modules/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Building VASP 6.4.X on Rocky Linux 9.2

First, we need to make sure that the prerequisites for building VASP are met. Here, we install the following compiler and libraries from the system's package manager:

Compiler	MPI	FFT	BLAS	LAPACK	ScaLAPACK	HDF5	Known issues
gcc-11.3.1	openmpi-4.1.1	fftw-3.3.8	openblas-0.3.21		netlib-scalapack-2.2.0	hdf5-1.12.1	Memory-leak^[1]

Some of these packages are available from the default package sources:

sudo dnf install rsync gcc gcc-c++ gcc-gfortran openmpi-devel fftw-devel

Some required libraries are available within the "CRB" ("Code Ready Builder") and EPEL repositories repositories:

sudo dnf install 'dnf-command(config-manager)'
sudo dnf config-manager --set-enabled crb
sudo dnf install openblas-devel
sudo dnf install epel-release
sudo dnf install scalapack-openmpi-devel hdf5-openmpi-devel

Add the following lines to your .bashrc file located in your home directory:

export PATH=${PATH}:/usr/lib64/openmpi/bin/
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/lib64/openmpi/lib

and either open a new shell or run this command to activate the lines above:

source ~/.bashrc

Next, unpack the VASP source code to a location of your choice. Then change into the VASP base directory and use the arch/makefile.include.gnu_omp template as basis for the makefile.include:

cp arch/makefile.include.gnu_omp makefile.include

Search for the paragraph in makefile.include starting with ## Customize as of this point! and apply the following changes below:

Comment out the OPENBLAS_ROOT variable (not needed) and set BLASPACK:

# BLAS and LAPACK (mandatory)
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation
BLASPACK    = -lopenblas

Comment out the SCALAPACK_ROOT variable (not needed) and set SCALAPACK:

# scaLAPACK (mandatory)
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
SCALAPACK   = -lscalapack

Comment out the FFTW_ROOT variable (not needed). Set LLIBS and INCS in the FFTW section:

# FFTW (mandatory)
#FFTW_ROOT  ?= /path/to/your/fftw/installation
LLIBS      += -lfftw3 -lfftw3_omp
INCS       += -I/usr/include

Enable HDF5 support by adding -DVASP_HDF5 to the CPP_OPTIONS variable. Leave HDF5_ROOT variable commented out (not needed). Set LLIBS and INCS in the HDF5 section:

# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
LLIBS      += -lhdf5_fortran
INCS       += -I/usr/lib64/gfortran/modules/openmpi/

Save your makefile.include and compile VASP:

make DEPS=1 -j

Once the build process is complete the binaries are located in the VASP bin subfolder. They were compiled with OpenMP-threading support. Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add

export OMP_NUM_THREADS=1

in your ~/.bashrc file.

Footnotes and references

↑ ^a ^b ^c ^d ^e A bug in OpenMPI versions 4.0.4-4.1.1 causes a memory leak in some ScaLAPACK calls. This mainly affects long molecular-dynamics runs. This issue is fixed as of openmpi-4.1.2.

[ompi-bug-1-1] A bug in OpenMPI versions 4.0.4-4.1.1 causes a memory leak in some ScaLAPACK calls. This mainly affects long molecular-dynamics runs. This issue is fixed as of openmpi-4.1.2.

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