Personal computer installation

From VASP Wiki

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 of the operating systems in the following table:

Operating system VASP
Name Version 6.3.0
Debian 11.3 Link
Ubuntu 20.04 Link
22.04 Link
Fedora 35 Link
Rocky Linux 8.5 Link

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.

Debian

Building VASP 6.3.0 on Debian 11.3

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]

Please install required software packages with the package manager: 

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

Change into the VASP 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 on Ubuntu 20.04

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 -

Please install the required software packages with the package manager: 

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

Change into the VASP 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 6.3.0 on Ubuntu 22.04

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 -

Please install the required software packages with the package manager: 

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

Change into the VASP 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 on Fedora 35

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 -

Please install the required software packages with the package manager: 

sudo yum install automake gcc gcc-c++ gcc-gfortran lapack-devel 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

Change into the VASP 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 on Rocky Linux 8.5

Please install the required software packages with the package manager. First, some 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 lapack-devel 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.

Change into the VASP 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

<references> [1]

  1. ↑ a b 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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