Project

General

Profile

Feb 25 2019

Apologies

Mark, Erik, Christian, Paul

Completed since last meeting (Feb 18 2019)

  • 2018.6
  • more nbnxm rearrangements
  • BioExcel-2 WP1 Milestone 2 progress
  • NB-LIB pre-kickoff meeting - evolved some ideas on how to build seams for force calc schedules

Progress since last meeting

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

New items

  • Make an update module - Mark
  • Separate molecule output? - Magnus