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Apr 29 2019

Apologies

Erik, Paul, Joe

Absent

Completed since last meeting (Apr 15 2019)

  • GROMACS 2019.3 out
  • BioExcel D1.1 D3.1 D3.2 done on our end, but UEDIN and MPG have not provided review responses
  • Jenkins version updated. Didn't come back up from backup properly this weekend, needed a hard reboot
  • Much code integrated (trajectory output filters, density-fitting infra, energy output tests, module handling, sim_util cleanup, partial group-scheme removal, compat::string_view, compat::optional)
  • Intel update

Upcoming targets

  • 2018.7 mid-May - see https://redmine.gromacs.org/versions/86
    • 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
  • PRACE Seasonal School June 10-13
  • BioExcel-2 MS6.2 user survey
  • Bioexcel-2 Sardinia summer school planning underway
  • Bioexcel-2 CSC workshops planning underway

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
  • extracting MPI setup from commrec setup - Mark
  • WIP of Docker+k8s documentation build - Mark