Toolchains: Difference between revisions

Revision as of 14:38, 31 January 2020

Supported Toolchains

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

To compile our code successfully, all versions of the chosen toolchain must be compatible with each other. In the following we provide a list of four compatible toolchains that have been used successfully to build and validate VASP 6.1.0 using Ubuntu Server 18.04 installed on servers with Intel(R) Xeon(R) processors E5-2699:

Intel
- Intel Parallel Studio 2020.0.166 (includes all packages)

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

GNU

The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated on servers (Ubuntu 18.04, Intel(R) Xeon(R) E5-2699 CPU, Tesla K40m or TITAN V GPU) 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)

GNU

Linking gfortran with Intel MKL

Related Sections

Installing VASP, Precompiler flags, GPU port of VASP, Validation tests

Contents

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+== Supported Toolchains ==
+Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" of VASP depend on four additional libraries:
+* [http://www.fftw.org/ FFTW]
+* [http://www.netlib.org/lapack/index.html LAPACK]
+* MPI
+* [http://www.netlib.org/scalapack/ ScaLAPACK]
+To compile our code successfully, all versions of the chosen toolchain must be compatible with each other.
+In the following we provide a list of four compatible toolchains that have been used successfully to build and validate VASP 6.1.0 using [https://wiki.ubuntu.com/BionicBeaver/ReleaseNotes/18.04 Ubuntu Server 18.04] installed on servers with Intel(R) Xeon(R) processors E5-2699:
+* Intel
+** [https://software.intel.com/en-us/parallel-studio-xe/choose-download Intel Parallel Studio 2020.0.166] (includes all packages)
+* PGI (contains LAPACK, OpenMPI and ScaLAPACK)
+** [https://www.pgroup.com/index.htm PGI 19.10]
+** [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]
+The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated on servers (Ubuntu 18.04, Intel(R) Xeon(R) E5-2699 CPU, Tesla K40m or TITAN V GPU) 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]
 *[[A Debian based installation of VASP]]
 *[[A Ubuntu based installation of VASP]]