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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 <code>[[makefile.include]]</code> templates in the <code>arch</code> directory. | 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 <code>[[makefile.include]]</code> templates in the <code>arch</code> directory. | ||
{{NB|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.}} | {{NB|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 [[Validation tests|testsuite]]. {{NB|tip|All build instructions presented here include [[makefile.include#HDF5 support (strongly recommended)|HDF5 support]] to allow post-processing of results with | In order to verify each build we run the FAST category tests of the [[Validation tests|testsuite]]. {{NB|tip|All build instructions presented here include [[makefile.include#HDF5 support (strongly recommended)|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: | ||
{| class="wikitable" | {| class="wikitable" | ||
|- style="font-weight:bold; text-align:center;" | |- style="font-weight:bold; text-align:center;" | ||
! colspan="2" | Operating system | ! colspan="2" | Operating system | ||
! VASP | ! colspan="3" | VASP | ||
|- | |- | ||
| Name | | Name | ||
| Version | | Version | ||
| 6.3.0 | | 6.3.0 - 6.3.1 | ||
| 6.3.2 | |||
| 6.4.X | |||
|- | |- | ||
| [[#Debian|Debian]] | | [[#Debian|Debian]] | ||
| 11 | | 11 | ||
| style="background-color:#f5d9da;" | [[#Building VASP 6.3. | | colspan="3" style="background-color:#f5d9da; text-align:center;" | [[#Building VASP 6.3.X to 6.4.X on Debian 11|Link]] | ||
|- | |||
| | |||
| 12 | |||
| | |||
| | |||
| style="background-color:#ACE9E5; text-align:center;" | [[#Building VASP 6.4.X on Debian 12|Link]] | |||
|- | |- | ||
| [[#Ubuntu|Ubuntu]] | | [[#Ubuntu|Ubuntu]] | ||
| 20.04 | | 20.04 | ||
| style="background-color:#ACE9E5;" | [[#Building VASP 6.3.0 on Ubuntu 20.04|Link]] | | style="background-color:#ACE9E5; text-align:center;" | [[#Building VASP 6.3.0 - 6.3.1 on Ubuntu 20.04|Link]] | ||
| | |||
|- | |- | ||
| | | | ||
| 22.04 | | 22.04 | ||
| style="background-color:#ACE9E5;" | [[#Building VASP 6.3. | | colspan="3" style="background-color:#ACE9E5; text-align:center;" | [[#Building VASP 6.3.X to 6.4.X on Ubuntu 22.04|Link]] | ||
|- | |- | ||
| [[#Fedora|Fedora]] | | [[#Fedora|Fedora]] | ||
| 35 | | 35 | ||
| style="background-color:#f5d9da;" | [[#Building VASP 6.3.0 on Fedora 35|Link]] | | style="background-color:#f5d9da; text-align:center;" | [[#Building VASP 6.3.0 - 6.3.1 on Fedora 35|Link]] | ||
| | |||
| | |||
|- | |||
| | |||
| 37 - 38 | |||
| | |||
| | |||
| style="background-color:#ACE9E5; text-align:center;" | [[#Building VASP 6.4.X on Fedora 37 to 38|Link]] | |||
|- | |- | ||
| [[#Rocky Linux|Rocky Linux]] | | [[#Rocky Linux|Rocky Linux]] | ||
| 8.5 | | 8.5 | ||
| style="background-color:# | | style="background-color:#f5d9da; text-align:center;" | [[#Building VASP 6.3.0 - 6.3.1 on Rocky Linux 8.5|Link]] | ||
| | |||
| | |||
|- | |||
| | |||
| 9.0 | |||
| | |||
| style="background-color:#f5d9da; text-align:center;" | [[#Building VASP 6.3.2 on Rocky Linux 9.0|Link]] | |||
|- | |||
| | |||
| 9.2 | |||
| | |||
| | |||
| style="background-color:#f5d9da; text-align:center;" | [[#Building VASP 6.4.X on Rocky Linux 9.2|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. - | A <span style="background:#f5d9da"> red</span> 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== | ==Debian== | ||
===Building VASP 6.3. | ===Building VASP 6.3.X to 6.4.X on Debian 11=== | ||
----- | ----- | ||
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; | {| class="wikitable" style="text-align: center; | ||
|- | |- | ||
| Line 58: | Line 89: | ||
|} | |} | ||
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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | |||
Search for the paragraph in <code>makefile.include</code> starting with <code>## Customize as of this point!</code> and apply the following changes below: | |||
<ul> | |||
<li>Comment out the <code>OPENBLAS_ROOT</code> variable (not needed) and set <code>BLASPACK</code>:</li> | |||
<pre># BLAS and LAPACK (mandatory) | |||
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation | |||
BLASPACK = -lopenblas</pre> | |||
<li>Comment out the <code>SCALAPACK_ROOT</code> variable (not needed) and set <code>SCALAPACK</code>:</li> | |||
<pre># scaLAPACK (mandatory) | |||
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation | |||
SCALAPACK = -lscalapack-openmpi</pre> | |||
<li>Comment out the <code>FFTW_ROOT</code> variable (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the FFTW section:</li> | |||
<pre># FFTW (mandatory) | |||
#FFTW_ROOT ?= /path/to/your/fftw/installation | |||
LLIBS += -lfftw3 -lfftw3_omp | |||
INCS += -I/usr/include</pre> | |||
<li>Enable HDF5 support by adding <code>-DVASP_HDF5</code> to the <code>CPP_OPTIONS</code> variable. Leave <code>HDF5_ROOT</code> variable commented out (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the HDF5 section:</li> | |||
<pre># 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/</pre> | |||
</ul> | |||
Save your <code>makefile.include</code> and compile {{VASP}}: | |||
make DEPS=1 -j | |||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 <code>~/.bashrc</code> file. | |||
===Building VASP 6.4.X on Debian 12=== | |||
----- | |||
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-12.2.0 | |||
| openmpi-4.1.4 | |||
| fftw-3.3.10 | |||
| colspan="2" | 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 make build-essential | 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | cp arch/makefile.include.gnu_omp makefile.include | ||
| Line 94: | Line 190: | ||
make DEPS=1 -j | make DEPS=1 -j | ||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[ | Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 | export OMP_NUM_THREADS=1 | ||
| Line 102: | Line 198: | ||
==Ubuntu== | ==Ubuntu== | ||
===Building VASP 6.3.0 on Ubuntu 20.04=== | ===Building VASP 6.3.0 - 6.3.1 on Ubuntu 20.04=== | ||
----- | ----- | ||
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; | {| class="wikitable" style="text-align: center; | ||
|- | |- | ||
| Line 124: | Line 221: | ||
|} | |} | ||
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 | 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | cp arch/makefile.include.gnu_omp makefile.include | ||
| Line 163: | Line 260: | ||
make DEPS=1 -j | make DEPS=1 -j | ||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[ | Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 | export OMP_NUM_THREADS=1 | ||
| Line 169: | Line 266: | ||
in your <code>~/.bashrc</code> file. | in your <code>~/.bashrc</code> file. | ||
===Building VASP 6.3. | ===Building VASP 6.3.X to 6.4.X on Ubuntu 22.04=== | ||
----- | ----- | ||
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; | {| class="wikitable" style="text-align: center; | ||
|- | |- | ||
| Line 191: | Line 289: | ||
|} | |} | ||
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 | 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | cp arch/makefile.include.gnu_omp makefile.include | ||
| Line 227: | Line 325: | ||
make DEPS=1 -j | make DEPS=1 -j | ||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[ | Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 | export OMP_NUM_THREADS=1 | ||
| Line 235: | Line 333: | ||
==Fedora== | ==Fedora== | ||
===Building VASP 6.3.0 on Fedora 35=== | ===Building VASP 6.3.0 - 6.3.1 on Fedora 35=== | ||
----- | ----- | ||
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; | {| class="wikitable" style="text-align: center; | ||
|- | |- | ||
| Line 257: | Line 356: | ||
|} | |} | ||
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 | sudo yum install gcc gcc-c++ gcc-gfortran openblas-devel openmpi-devel scalapack-openmpi-devel fftw-devel hdf5-openmpi-devel | ||
| Line 270: | Line 369: | ||
source ~/.bashrc | source ~/.bashrc | ||
Next, unpack the {{VASP}} source code to a location of your choice. Then change into the {{VASP}} base directory and use the <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | |||
Search for the paragraph in <code>makefile.include</code> starting with <code>## Customize as of this point!</code> and apply the following changes below: | |||
<ul> | |||
<li>Comment out the <code>OPENBLAS_ROOT</code> variable (not needed) and set <code>BLASPACK</code>:</li> | |||
<pre># BLAS and LAPACK (mandatory) | |||
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation | |||
BLASPACK = -lopenblas</pre> | |||
<li>Comment out the <code>SCALAPACK_ROOT</code> variable (not needed) and set <code>SCALAPACK</code>:</li> | |||
<pre># scaLAPACK (mandatory) | |||
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation | |||
SCALAPACK = -lscalapack</pre> | |||
<li>Comment out the <code>FFTW_ROOT</code> variable (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the FFTW section:</li> | |||
<pre># FFTW (mandatory) | |||
#FFTW_ROOT ?= /path/to/your/fftw/installation | |||
LLIBS += -lfftw3 -lfftw3_omp | |||
INCS += -I/usr/include</pre> | |||
<li>Enable HDF5 support by adding <code>-DVASP_HDF5</code> to the <code>CPP_OPTIONS</code> variable. Leave <code>HDF5_ROOT</code> variable commented out (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the HDF5 section:</li> | |||
<pre># 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/</pre> | |||
</ul> | |||
Save your <code>makefile.include</code> and compile {{VASP}}: | |||
make DEPS=1 -j | |||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 <code>~/.bashrc</code> file. | |||
===Building VASP 6.4.X on Fedora 37 to 38=== | |||
----- | |||
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; | |||
|- | |||
! OS version | |||
! Compiler | |||
! MPI | |||
! FFT | |||
! BLAS | |||
! LAPACK | |||
! ScaLAPACK | |||
! HDF5 | |||
! Known issues | |||
|- | |||
| 37 | |||
| gcc-12.3.1 | |||
| openmpi-4.1.4 | |||
| fftw-3.3.10 | |||
| colspan="2" | 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 | |||
| colspan="2" | 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 <code>.bashrc</code> 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | cp arch/makefile.include.gnu_omp makefile.include | ||
| Line 302: | Line 486: | ||
make DEPS=1 -j | make DEPS=1 -j | ||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[ | Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 | export OMP_NUM_THREADS=1 | ||
| Line 310: | Line 494: | ||
==Rocky Linux== | ==Rocky Linux== | ||
===Building VASP 6.3.0 on Rocky Linux 8.5=== | ===Building VASP 6.3.0 - 6.3.1 on Rocky Linux 8.5=== | ||
----- | ----- | ||
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: | |||
sudo dnf install openmpi-devel fftw-devel | sudo dnf install openmpi-devel fftw-devel | ||
| Line 325: | Line 530: | ||
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: | ||
| Line 335: | Line 540: | ||
source ~/.bashrc | source ~/.bashrc | ||
{{NB|mind|As long as the path <code>/opt/rh/gcc-toolset-11/root/bin/</code> is in the <code>PATH</code> variable the system's default compiler binaries (<code>gcc</code>, <code>g++</code>, <code>gfortran</code>,...) are "hidden" behind the newer ones.}} | {{NB|mind|As long as the path <code>/opt/rh/gcc-toolset-11/root/bin/</code> is in the <code>PATH</code> variable the system's default compiler binaries (<code>gcc</code>, <code>g++</code>, <code>gfortran</code>,...) 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | cp arch/makefile.include.gnu_omp makefile.include | ||
| Line 367: | Line 572: | ||
make DEPS=1 -j | make DEPS=1 -j | ||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[ | Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 <code>~/.bashrc</code> file. | |||
===Building VASP 6.3.2 on Rocky Linux 9.0=== | |||
----- | |||
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-3.3.8 | |||
| colspan="2" | openblas-0.3.15 | |||
| netlib-scalapack-2.2.0 | |||
| hdf5-1.12.1 | |||
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span> | |||
|} | |||
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 [https://docs.fedoraproject.org/en-US/epel/ 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 <code>.bashrc</code> 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | |||
Search for the paragraph in <code>makefile.include</code> starting with <code>## Customize as of this point!</code> and apply the following changes below: | |||
<ul> | |||
<li>Comment out the <code>OPENBLAS_ROOT</code> variable (not needed) and set <code>BLASPACK</code>:</li> | |||
<pre># BLAS and LAPACK (mandatory) | |||
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation | |||
BLASPACK = -lopenblas</pre> | |||
<li>Comment out the <code>SCALAPACK_ROOT</code> variable (not needed) and set <code>SCALAPACK</code>:</li> | |||
<pre># scaLAPACK (mandatory) | |||
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation | |||
SCALAPACK = -lscalapack</pre> | |||
<li>Comment out the <code>FFTW_ROOT</code> variable (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the FFTW section:</li> | |||
<pre># FFTW (mandatory) | |||
#FFTW_ROOT ?= /path/to/your/fftw/installation | |||
LLIBS += -lfftw3 -lfftw3_omp | |||
INCS += -I/usr/include</pre> | |||
<li>Enable HDF5 support by adding <code>-DVASP_HDF5</code> to the <code>CPP_OPTIONS</code> variable. Leave <code>HDF5_ROOT</code> variable commented out (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the HDF5 section:</li> | |||
<pre># 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/</pre> | |||
</ul> | |||
Save your <code>makefile.include</code> and compile {{VASP}}: | |||
make DEPS=1 -j | |||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 <code>~/.bashrc</code> file. | |||
===Building VASP 6.4.X on Rocky Linux 9.2=== | |||
----- | |||
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-11.3.1 | |||
| style="background-color:#f5d9da;" | openmpi-4.1.1 | |||
| fftw-3.3.8 | |||
| colspan="2" | openblas-0.3.21 | |||
| netlib-scalapack-2.2.0 | |||
| hdf5-1.12.1 | |||
| <span style=background:#f5d9da>Memory-leak<ref name="ompi-bug-1"/></span> | |||
|} | |||
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 [https://docs.fedoraproject.org/en-US/epel/ 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 <code>.bashrc</code> 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 <code>arch/makefile.include.gnu_omp</code> template as basis for the <code>[[makefile.include]]</code>: | |||
cp arch/makefile.include.gnu_omp makefile.include | |||
Search for the paragraph in <code>makefile.include</code> starting with <code>## Customize as of this point!</code> and apply the following changes below: | |||
<ul> | |||
<li>Comment out the <code>OPENBLAS_ROOT</code> variable (not needed) and set <code>BLASPACK</code>:</li> | |||
<pre># BLAS and LAPACK (mandatory) | |||
#OPENBLAS_ROOT ?= /path/to/your/openblas/installation | |||
BLASPACK = -lopenblas</pre> | |||
<li>Comment out the <code>SCALAPACK_ROOT</code> variable (not needed) and set <code>SCALAPACK</code>:</li> | |||
<pre># scaLAPACK (mandatory) | |||
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation | |||
SCALAPACK = -lscalapack</pre> | |||
<li>Comment out the <code>FFTW_ROOT</code> variable (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the FFTW section:</li> | |||
<pre># FFTW (mandatory) | |||
#FFTW_ROOT ?= /path/to/your/fftw/installation | |||
LLIBS += -lfftw3 -lfftw3_omp | |||
INCS += -I/usr/include</pre> | |||
<li>Enable HDF5 support by adding <code>-DVASP_HDF5</code> to the <code>CPP_OPTIONS</code> variable. Leave <code>HDF5_ROOT</code> variable commented out (not needed). Set <code>LLIBS</code> and <code>INCS</code> in the HDF5 section:</li> | |||
<pre># 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/</pre> | |||
</ul> | |||
Save your <code>makefile.include</code> and compile {{VASP}}: | |||
make DEPS=1 -j | |||
Once the build process is complete the binaries are located in the {{VASP}} <code>bin</code> subfolder. They were compiled with [[Combining MPI and OpenMP|OpenMP-threading support]]. Before running {{VASP}} please always check if the <code>OMP_NUM_THREADS</code> 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 | export OMP_NUM_THREADS=1 | ||
| Line 377: | Line 745: | ||
<ref name="ompi-bug-1">A bug in OpenMPI versions 4.0.4-4.1.1 causes a memory leak in some ScaLAPACK calls. This mainly affects long [[:Category:Molecular dynamics|molecular-dynamics]] runs. This issue is fixed as of openmpi-4.1.2.</ref> | <ref name="ompi-bug-1">A bug in OpenMPI versions 4.0.4-4.1.1 causes a memory leak in some ScaLAPACK calls. This mainly affects long [[:Category:Molecular dynamics|molecular-dynamics]] runs. This issue is fixed as of openmpi-4.1.2.</ref> | ||
</references> | </references> | ||
[[Category:VASP]][[Category:Installation]] | |||
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_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.
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_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 - 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-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.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_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 - 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_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.
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_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 - 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_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.
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_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.
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_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.