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Feb 25 2019 » History » Version 3

Mark Abraham, 02/25/2019 08:46 AM

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h1. Feb 25 2019
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h2. Apologies
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Mark, Erik, Christian, Paul
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h2. Completed since last meeting ([[Feb 18 2019]])
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* 2018.6
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* more nbnxm rearrangements
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* BioExcel-2 WP1 Milestone 2 progress
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* NB-LIB pre-kickoff meeting - evolved some ideas on how to build seams for force calc schedules
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h2. Progress since last meeting
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* Preparations for draft of single-rank single-GPU MD schedules - Mark
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* native CUDA in cmake problematic #2831 - no progress, Mark has ideas but not yet time
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* how to find libstdc++ for icc and clang #2842 - Mark, ready but needs follow up (Cray CC is broken already)
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* naming conventions for GROMACS module and file names #2839 - Mark to promulgate decision
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* nbnxm cleanup partly integrated, needs update review - Paul will continue here, Szilard as well
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* ask ORNL for testing help - Mark
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* using Redmine for project organization - Mark
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* Email gmx-developers about development feature flags - Mark
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* review Sebastian's patch - Mark
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* BioExcel-2 WP1
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    * D1.1 TOC to be drafted - Paul
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    * create tasks in ClickUp - Mark, Paul for himself
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* BioExcel-1 AWH benchmarking writeup - Berk
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* patches using mdspan infrastructure - Christian
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* how should we start using 3x3 matrix - Christian
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* Topology data structure cleanup - Paul, depends on more cleanup
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* Hackblocks cleanup - Paul, getting there, still some bugs to fix
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* Constraints tests + GPU implementation - Artem, Mark
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* High level GPU manager - Szilard, Artem, Mark
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    * High level object for long-lived GPU objects (hack struct with void pointers) - Szilard
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* Prioritize other GPU infrastructure improvements - Szilard, Artem, Mark
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* Adopt clang-format #2107 - TODO
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* proposed gmx::compat::optional - Mark
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* new tests for pdb2gmx, editconf - Mark
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* bug fix for pdb2gmx .pdb handling - Mark
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h2. New items
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* Make an update module - Mark
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* Separate molecule output? - Magnus