Personal computer installation: Difference between revisions
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First, we need to make sure that the [[Installing_VASP.6.X.X#Requirements|prerequisites]] for building {{VASP}} are met. Here, we install the following compiler and libraries from the system's package manager: | First, we need to make sure that the [[Installing_VASP.6.X.X#Requirements|prerequisites]] for building {{VASP}} are met. Here, we install the following compiler and libraries from the system's package manager: | ||
{| class="wikitable" style="text-align: center; | |||
|- | |||
! Compiler | |||
! MPI | |||
! FFT | |||
! BLAS | |||
! LAPACK | |||
! ScaLAPACK | |||
! HDF5 | |||
! Known issues | |||
|- | |||
| gcc-11.2.1 | |||
| style="background-color:#f5d9da;" | openmpi-4.1.1 | |||
| fftw-3.3.5 | |||
| colspan="2" | openblas-0.3.12 | |||
| netlib-scalapack-2.0.2 | |||
| hdf5-1.10.5 | |||
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span> | |||
|} | |||
Some of these packages are available from the default package sources: | Some of these packages are available from the default package sources: | ||
| Line 331: | Line 350: | ||
sudo dnf install dnf-plugins-core | sudo dnf install dnf-plugins-core | ||
sudo dnf config-manager --set-enabled powertools | sudo dnf config-manager --set-enabled powertools | ||
sudo dnf install | sudo dnf install openblas-devel scalapack-openmpi-devel hdf5-openmpi-devel | ||
Add the following lines to your <code>.bashrc</code> file located in your home directory: | Add the following lines to your <code>.bashrc</code> file located in your home directory: | ||
Revision as of 08:50, 28 April 2022
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. |
Debian
Building VASP 6.3.0 on Debian 11.3
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 make build-essential rsync 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_ROOTvariable (not needed) and setBLASPACK:
# BLAS and LAPACK (mandatory) #OPENBLAS_ROOT ?= /path/to/your/openblas/installation BLASPACK = -lopenblas
SCALAPACK_ROOT variable (not needed) and set SCALAPACK:# scaLAPACK (mandatory) #SCALAPACK_ROOT ?= /path/to/your/scalapack/installation SCALAPACK = -lscalapack-openmpi
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
-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
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-mismatchto the variableFFLAGS:
# For gcc-10 and higher (comment out for older versions) #FFLAGS += -fallow-argument-mismatch
OPENBLAS_ROOT variable (not needed) and set BLASPACK:# BLAS and LAPACK (mandatory) #OPENBLAS_ROOT ?= /path/to/your/openblas/installation BLASPACK = -lopenblas
SCALAPACK_ROOT variable (not needed) and set SCALAPACK:# scaLAPACK (mandatory) #SCALAPACK_ROOT ?= /path/to/your/scalapack/installation SCALAPACK = -lscalapack-openmpi
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
-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
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 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_ROOTvariable (not needed) and setBLASPACK:
# BLAS and LAPACK (mandatory) #OPENBLAS_ROOT ?= /path/to/your/openblas/installation BLASPACK = -lopenblas
SCALAPACK_ROOT variable (not needed) and set SCALAPACK:# scaLAPACK (mandatory) #SCALAPACK_ROOT ?= /path/to/your/scalapack/installation SCALAPACK = -lscalapack-openmpi
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
-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
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_ROOTvariable (not needed) and setBLASPACK:
# BLAS and LAPACK (mandatory) #OPENBLAS_ROOT ?= /path/to/your/openblas/installation BLASPACK = -lopenblas
SCALAPACK_ROOT variable (not needed) and set SCALAPACK:# scaLAPACK (mandatory) #SCALAPACK_ROOT ?= /path/to/your/scalapack/installation SCALAPACK = -lscalapack
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
-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
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_ROOTvariable (not needed) and setBLASPACK:
# BLAS and LAPACK (mandatory) #OPENBLAS_ROOT ?= /path/to/your/openblas/installation BLASPACK = -lopenblas
SCALAPACK_ROOT variable (not needed) and set SCALAPACK:# scaLAPACK (mandatory) #SCALAPACK_ROOT ?= /path/to/your/scalapack/installation SCALAPACK = -lscalapack
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
-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 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.