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.
- Intel Parallel Studio 2018.4.057 (contains all required libraries)
- Intel Parallel Studio 2020.0.166 (contains all required libraries)
- PGI (contains LAPACK, OpenMPI and ScaLAPACK)
- PGI 19.10
- gcc and gfortran 7.3.0
- QD 2.3.17 (quadruple precision software library)
- FFTW 3.3.6 compiled with gcc 7.3.0
- GNU + MKL
- gcc and gfortran 7.3.0
- MKL 2020.0.166 (for FFTW and LAPACK)
- OpenMPI 4.0.1
- 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)
- PGI 19.10
- QD 2.3.17 (quadruple precision software library)
- CUDA 10.0
- FFTW 3.3.6 compiled with gcc 7.3.0
- Intel (contains LAPACK and FFTW)
Selected Makefiles
- A Debian based installation of VASP
- A Ubuntu based installation of VASP
- A Fedora based installation of VASP
- A CentOS based installation of VASP
- Linking gfortran with Intel MKL
Related Sections
Installing VASP.6.X.X, Precompiler flags, CUDA-C GPU port of VASP, Validation tests