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Exascale co-design benchmarks and kernels. These either relate to or are extracted from the BioExcel core applications: GROMACS, HADDOCK, and CP2K
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Exascale co-design benchmarks and kernels produced by BioExcel, an EC HPC Centre of Excellence.

The contents relates to the BioExcel core applications: GROMACS, HADDOCK, and CP2K. It is intended to provide a simple way for people not expert in those software packages to obtain relevant feedback. Such feedback could be relevant for considering changes to hardware, drivers, libraries, compilers, or system configurations would be for users of these applications.

These are

  • a version of GROMACS containing a benchmark tool of production versions of key CPU pair-interaction kernels
  • one such GROMACS pair-interaction kernel in microbenchmark form suitable for running in a CPU simulator
  • a script to illustrate HADDOCK I/O using a benchmark containing 1M structures
  • a CP2K QM/MM kernel benchmark (code + input data)
  • a set of CP2K whole-application inputs on which the kernel benchmark was based

Further details are found in the respective subfolders.

Feedback and suggestions for further collaboration are warmly invited and are best directed to the maintainers named in the respective subdirectories.

The content is made available under the MIT license, except where the bundled source code declares another free-and-open-source license. It is open and may be used freely and for any purpose.

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