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May 27 2019 » History » Version 2

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Paul Bauer, 05/27/2019 01:07 PM


May 27 2019

Apologies

Mark (FE workshop Göttigen), Berk (parental leave)

Completed since last meeting (May 20 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.
  • BioExcel All Hands Munich (20-21 May)

Upcoming targets

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