Toolchains: Difference between revisions
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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]. | |||
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 of VASP "vasp_std, vasp_gam, vasp_ncl" depend on four additional libraries: | ||
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* [http://www.netlib.org/scalapack/ ScaLAPACK] | * [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. | |||
* Intel | * Intel | ||
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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 with following toolchains: | * 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) | * PGI (contains LAPACK, OpenMPI) | ||
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*[[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]] | ||
Revision as of 15:02, 31 January 2020
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.
Apart from a C and FORTRAN compiler, the parallel versions of VASP "vasp_std, vasp_gam, vasp_ncl" depend on four additional 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
- 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
- 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, Precompiler flags, GPU port of VASP, Validation tests