Toolchains: Difference between revisions

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To compile VASP successfully, all versions of the chosen toolchain must be compatible with each other.  
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].
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 "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:  


* [http://www.fftw.org/ FFTW]
* [http://www.fftw.org/ FFTW]
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The following toolchains have been tested successfully on Ubuntu Server 18.04.
The following toolchains have been tested successfully on Ubuntu Server 18.04.


* Intel
* [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] (includes all 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)
* PGI (contains LAPACK, OpenMPI and ScaLAPACK)
** [https://www.pgroup.com/index.htm PGI 19.10]
** [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)
** [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
** [http://www.fftw.org/ FFTW 3.3.6] compiled with gcc 7.3.0
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== 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.

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

Selected Makefiles

Related Sections

Installing VASP.6.X.X, Precompiler flags, CUDA-C GPU port of VASP, Validation tests


Contents