Project

General

Profile

May 6 2019

Apologies

Erik, Berk, Joe, Szilard

Absent

Completed since last meeting (Apr 29 2019)

  • Much code integrated (CUDA SETTLE, trajectory output filters, energy output tests, minor fixes)

Upcoming targets

  • 2018.7 end of next week - see https://redmine.gromacs.org/versions/xx
    • broken virial in SHAKE #2879 - Mark * mysterious test failures * feedback pending from users on several patches
  • Berk's Advanced MD course May 6-10
  • BioExcel all-hands May 20-21
  • NB-LIB / PRACE WP8 kickoff May 29
  • PRACE Seasonal School June 10-13 planning underway
  • BioExcel-2 Sardinia summer school July planning underway
  • BioExcel-2 CSC workshops planning underway
  • BioExcel-2 MS6.2 user survey

Progress since last meeting

  • Constraints tests + GPU implementation - Artem
  • CUDA buffer ops patches - Szilard, Berk, Mark
  • Topology data structure cleanup - Paul
  • Trajectory analysis output filters - Paul
  • Density guided sims - Christian; please review https://gerrit.gromacs.org/c/gromacs/+/10697
  • extracting MPI setup from commrec setup - Mark
  • WIP of Docker+k8s documentation build - Mark