Personal computer installation: Difference between revisions
(Created page with "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 po...") |
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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 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. | |||
==Ubuntu== | ==Ubuntu== | ||
| Line 95: | Line 101: | ||
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 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. | |||
==Fedora== | ==Fedora== | ||
| Line 138: | Line 150: | ||
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 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. | |||
Revision as of 12:50, 8 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. 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 |
| Fedora | 35 | 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
Please install required software packages with the package manager:
sudo apt install make build-essential rsync g++ gfortran libopenblas-dev liblapack-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-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_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
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
Please install the required software packages with the package manager:
sudo apt install make build-essential g++ gfortran libopenblas-dev liblapack-dev libopenmpi-dev libscalapack-openmpi-dev libfftw3-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-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
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
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
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_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
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.