Toolchains: Difference between revisions

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VASP depends on several software libraries that have to be installed on the system and compatible with each other.
This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on [https://wiki.ubuntu.com/BionicBeaver/ReleaseNotes/18.04 Ubuntu Server 18.04].
Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:
* [http://www.fftw.org/ FFTW]
* [http://www.netlib.org/lapack/index.html LAPACK]
* MPI library
* [http://www.netlib.org/scalapack/ ScaLAPACK]
The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible [https://developer.nvidia.com/cuda-downloads CUDA] toolkit is required.
The following toolchains have been tested successfully on Ubuntu Server 18.04.
* [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2018.4.057] (contains all required libraries)
* [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2020.0.166] (contains all required libraries)
* PGI (contains LAPACK, OpenMPI and ScaLAPACK)
** [https://www.pgroup.com/index.htm PGI 19.10]
** [https://gcc.gnu.org/fortran/ gcc and gfortran 7.3.0]
** [https://www.davidhbailey.com/dhbsoftware/ QD 2.3.17 ] (quadruple precision software library)
** [http://www.fftw.org/ FFTW 3.3.6] compiled with gcc 7.3.0
* GNU
** [https://gcc.gnu.org/fortran/ gcc and gfortran 7.3.0]
** [http://www.fftw.org/ FFTW 3.3.8]
** [https://www.openblas.net/ Openblas 0.3.7]
** [https://www.open-mpi.org/software/ompi/v4.0/ OpenMPI 4.0.1]
** [http://www.netlib.org/scalapack/ ScaLAPACK 2.1.0]
* GNU + MKL
** [https://gcc.gnu.org/fortran/ gcc and gfortran 7.3.0]
** [https://software.intel.com/en-us/mkl/choose-download/linux MKL 2020.0.166] (for FFTW and LAPACK)
** [https://www.open-mpi.org/software/ompi/v4.0/ OpenMPI 4.0.1]
** [http://www.netlib.org/scalapack/ ScaLAPACK 2.1.0]
The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:
* PGI (contains LAPACK, OpenMPI)
** [https://www.pgroup.com/index.htm PGI 19.10]
** [https://www.davidhbailey.com/dhbsoftware/ QD 2.3.17 ] (quadruple precision software library)
** [https://developer.nvidia.com/cuda-downloads CUDA 10.0]
** [http://www.fftw.org/ FFTW 3.3.6] compiled with gcc 7.3.0
* Intel (contains LAPACK and FFTW)
** [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2018.4.057]
** [https://www.mpich.org/ MPICH 3.2.1]
** [https://developer.nvidia.com/cuda-downloads CUDA 10.0]
* GNU
** [https://gcc.gnu.org/fortran/ gcc and gfortran 7.3.0]
** [https://www.openblas.net/ Openblas 0.3.7]
** [http://www.fftw.org/ FFTW 3.3.8]
** [https://www.mpich.org/ MPICH 3.2.1]
** [https://developer.nvidia.com/cuda-downloads CUDA 10.0]
== Selected Makefiles ==
*[[A Debian based installation of VASP]]
*[[A Debian based installation of VASP]]
*[[A Ubuntu based installation of VASP]]
*[[A Ubuntu based installation of VASP]]
*[[A Fedora based installation of VASP]]
*[[A Fedora based installation of VASP]]
*[[A CentOS based installation of VASP]]
*[[A CentOS based installation of VASP]]
*[[Linking gfortran with Intel MKL]]
*[[Linking gfortran with Intel MKL]]


== Related Sections ==
== Related Sections ==
[[Installing VASP]],
[[Installing VASP.6.X.X]],
[[Precompiler flags]],
[[Precompiler flags]],
[[GPU port of VASP]],
[[CUDA-C GPU port of VASP]],
[[Validation tests]]
[[Validation tests]]


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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]]
[[Category:VASP]][[Category:Installation]][[Category:Performance]][[Category:GPU]][[Category:VASP6]]

Revision as of 17:04, 22 January 2021

VASP depends on several software libraries that have to be installed on the system and compatible with each other. This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on Ubuntu Server 18.04.

Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:

The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible CUDA toolkit is required.

The following toolchains have been tested successfully on Ubuntu Server 18.04.

The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:

Selected Makefiles

Related Sections

Installing VASP.6.X.X, Precompiler flags, CUDA-C GPU port of VASP, Validation tests


Contents