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]


To compile VASP successfully, all versions of the chosen toolchain must be compatible with each other.
The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible [https://developer.nvidia.com/cuda-downloads CUDA] toolkit is required.  
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].
 
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.

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

Selected Makefiles

Related Sections

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


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