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Jan 28 2019

Completed since last meeting (Jan 21 2019)

  • 2018.5 shipped
  • cmake 3.9.6 required #2831
  • c++14 required #2831
  • proposed sandbox branches on gmx-developers
  • various refactoring integrated
  • merged multidimarray #2282
  • gmxapi acceptance tests drafted with Eric
  • merged release branches
  • merged lincs bug fix from refactoring in master

Upcoming patch release 2019.1

Progress since last meeting

  • cuda 9.0 required, needs review #2831 -
  • native CUDA in cmake problematic #2831 -
  • how to find libstdc++ for icc and clang #2842 -
  • nbnxm cleanup partly integrated, needs review -
  • ask ORNL for testing help - Mark
  • using Redmine for project organization - Mark
  • Email gmx-developers about development feature flags - Mark
  • Follow up on NVIDIA meeting with notes on delivery items - Mark
  • NB-LIB meeting dates proposed - waiting on CSCS
  • review Prashanth's patch - Mark
  • review Sebastian's patch - Mark
  • BioExcel-2 WP1
    • JYU and EPCC assigned early tasks * MS2 TOC to be drafted - Mark * D1.1 TOC to be drafted - Mark * create tasks in ClickUp - Mark
  • BioExcel-1 final reporting - Erik, Berk, Mark
  • BioExcel-1 WP1 presentation - Mark
  • BioExcel-1 AWH benchmarking - Berk
  • mdspan infrastructure - Christian
  • 3x3 matrix - Christian
  • Topology data structure cleanup - Paul
  • Hackblocks cleanup - Paul
  • Constraints tests + GPU implementation - Artem, Mark
  • High level GPU manager - Szilard, Artem, Mark
  • Prioritize other GPU infrastructure improvements - Szilard, Artem, Mark
  • Feedback to Alan and Jon - Mark to observe on 8506 that we can handle grid pinning better shortly, then Alan's patch is probably in decent shape
  • Adopt clang-format #2107 - TODO
  • Port tests to source repo #1587 - TODO

New items

  • naming conventions for GROMACS module and file names #2839 - Mark to promulgate decision
  • BioExcel-3 WP3/4
    • plans following kickoff - Christian, Paul
  • SeSSI meeting presentation - Szilard, Artem, Mark, Berk
  • Make an update module - Artem, Mark
  • add work on CSA to plans?
  • add work on SVE to plans?
  • Separate molecule output? - Magnus
  • First cut at new MD schedules - Mark