Toolchains: Difference between revisions
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Apart from a C and FORTRAN compiler, the parallel versions of VASP "vasp_std, vasp_gam, vasp_ncl" depend on four additional libraries: | |||
Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" | |||
* [http://www.fftw.org/ FFTW] | * [http://www.fftw.org/ FFTW] | ||
* [http://www.netlib.org/lapack/index.html LAPACK] | * [http://www.netlib.org/lapack/index.html LAPACK] | ||
* MPI | * MPI library | ||
* [http://www.netlib.org/scalapack/ ScaLAPACK] | * [http://www.netlib.org/scalapack/ ScaLAPACK] | ||
To compile | To compile VASP successfully, all versions of the chosen toolchain must be 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]. | |||
* Intel | * Intel | ||
** [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2020.0.166] (includes all | ** [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2020.0.166] (includes all libraries) | ||
* PGI (contains LAPACK, OpenMPI and ScaLAPACK) | * PGI (contains LAPACK, OpenMPI and ScaLAPACK) | ||
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** [http://www.netlib.org/scalapack/ ScaLAPACK 2.1.0] | ** [http://www.netlib.org/scalapack/ ScaLAPACK 2.1.0] | ||
The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build | The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build with following toolchains: | ||
* PGI (contains LAPACK, OpenMPI) | * PGI (contains LAPACK, OpenMPI) | ||
Revision as of 14:51, 31 January 2020
Apart from a C and FORTRAN compiler, the parallel versions of VASP "vasp_std, vasp_gam, vasp_ncl" depend on four additional libraries:
To compile VASP successfully, all versions of the chosen toolchain must be 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.
- Intel
- Intel Parallel Studio 2020.0.166 (includes all libraries)
- PGI (contains LAPACK, OpenMPI and ScaLAPACK)
- PGI 19.10
- QD 2.3.17 (quadruple precision software library)
- FFTW 3.3.6 compiled with gcc 7.3.0
The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build 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)
- A Debian based installation of VASP
- A Ubuntu based installation of VASP
- A Fedora based installation of VASP
- A CentOS based installation of VASP
Related Sections
Installing VASP, Precompiler flags, GPU port of VASP, Validation tests