Project

General

Profile

May 20 2019

Apologies

Erik, Joe, Paul, Christian, Mark (BioExcel all-hands May 20-21)

Completed since last meeting (May 13 2019)

  • A bit more code integrated
  • Broken virial in SHAKE #2879 - Mark submitted a fix
  • Mysterious glibc/gcc/gomp/avx512 failures #2762 turned out to be a compiler bug. Fix submitted.
  • SeRC annual meeting May 15-16

Upcoming targets

  • 2018.7 end of this week? - see https://redmine.gromacs.org/versions/90
  • Post-submit failing in complex.nbnxn-ljpme-LB-geometric (issue #2939)
  • Mark to find out command line for Berk for AMD APU question #2948
  • NB-LIB / PRACE WP8 kickoff May 29
  • GPU bonded optimization (issue #2818, 'AMBER trick')

Progress since last meeting

  • Constant pH code - working branch, code not very clean - Berk, Paul
  • BioExcel-2 MS6.2 user survey planning - Christian
  • CUDA buffer ops patches - Szilard, Artem
  • CUDA update/constrain patches - Artem
  • EnergyOutput refactoring - Artem
  • Topology data structure cleanup - Paul, Mark
  • Trajectory analysis output filters - Paul, Mark
  • Density guided sims - Christian
  • Rewrite of checkpoint and restart logic, needs review - volunteers for review needed - Berk
  • Extracting MPI setup from commrec setup, patches- Mark
  • WIP of Docker+k8s documentation build - Mark
  • PRACE Seasonal School June 10-13 - Erik, Rossen
  • BioExcel-2 Sardinia summer school July - Christian & Mark
  • BioExcel-2 CSC workshops - Christian