Project

General

Profile

Feb 4 2019

Completed since last meeting (Jan 28 2019)

  • cuda 9.0 required
  • removed compat::make_unique, now that c++14
  • NB-LIB meeting dates Feb 18-22, please plan Feb 18 to be available for collaborative discussion
  • BioExcel-1 final Periodic Report
  • BioExcel-1 WP1 final review presentation
  • BioExcel-1 WP1 final review rehearsal
  • BioExcel-1 feedback to WP3 WP5 presentations
  • BioExcel-1 AWH benchmark runs
  • Feedback to Alan
  • Feedback to Jon
  • add small work item for CSA investigation to plans
  • BioExcel-2 WP3/4 kickoff
  • BioExcel-1 & -2 WP5 industry requirements for our roadmap decisions https://docs.google.com/presentation/d/1hUdJloAQrqwEN35XxoT9SI0_CyZpTAIv1m7zM9N1tro/edit#slide=id.p1

Upcoming patch release 2019.1

Progress since last meeting

  • native CUDA in cmake problematic #2831 - no progress, Mark has ideas but no time
  • how to find libstdc++ for icc and clang #2842 - Mark, Szilard, Roland, Teemu iterating
  • naming conventions for GROMACS module and file names #2839 - Mark to promulgate decision, https://gerrit.gromacs.org/#/c/9021/ already in
  • nbnxm cleanup partly integrated, needs review -
  • remove per-interaction kernels (C and SIMD) from group scheme - Mark, Paul
  • 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
  • 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 WP1 presentation updates - Mark
  • BioExcel-1 AWH benchmarking writeup - 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
    • 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
  • Port tests to source repo #1587 - TODO

New items

  • BioExcel-2 WP3 plans following kickoff - Christian, Paul
  • SeSSI meeting presentation - Szilard, Artem, Mark, Berk
  • Make an update module - Artem, Mark
  • add work on SVE to plans?
  • Separate molecule output? - Magnus
  • First cut at new MD schedules - Mark