Project ideas

    Version as of 14:14, 19 Jan 2020

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    This page describes projects related to GROMACS which are up for grabs by anyone wanting to contribute or do some research on one of  the proposed the scientific, HPC, or scientific topics.

    Rules of the game - how to join?


    [More content should come here in particular on: general information, policies, list of projects with description and mentor/contact info, contributors, etc.]


    Note that the content of this page should be considered a preliminary draft and it is currently being added as well as reviewied. If you find anything interesting feel free to send a mail to the developers' list ( or to Szilárd Páll (pszilard ATATAT kth DOTDOT se).



    Intel MIC support: implementing asymmetric offload mechanism

    Contact: Mikhail Plotnikov

    Description: For efficient use of Intel MIC accelerators an assymetric offload of accelerated short-range (non-bonded and bonded) force kernels mechanism is required - similar to the asynchronous execution model implemented with NVIDIA GPUs. While simple offload mechanism do exist for MIC, these lack the flexibility and performance required in GROMACS. The optimal solution is to implement a coarse, high-level, task-parallelization which separates PP workload the same way as PME workload can be executed by separate MPI ranks.

    For further details see the related feature request:

    Page last modified 18:12, 11 Mar 2013 by pszilard