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May 27 2019 » History » Version 3

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Paul Bauer, 05/27/2019 01:47 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 - fixed with follow-up from Berk.
  • Mysterious glibc/gcc/gomp/avx512 failures #2762 turned out to be a compiler bug. Fixed.
  • BioExcel All Hands Munich (20-21 May).
  • Rewrite of checkpoint and restart logic.
  • EnergyOutput refactoring.

Upcoming targets

  • 2018.7 this week - see https://redmine.gromacs.org/versions/90
  • Post-submit failing in complex.nbnxn-ljpme-LB-geometric (issue #2939) - Issue identified.
  • GPU bonded optimization (issue #2818, 'AMBER trick')
  • ISC
  • Meeting with Intel
  • Half year plan meeting to discuss what should be attempted to merge into 2020 in June.

Progress since last meeting

  • Cryo EM finished by end of the week - Christian
  • BioExcel-2 MS6.2 user survey planning on track - Christian
  • BioExcel-2 CSC workshops, all set up, applied for PRACE funding - Christian
  • Extracting MPI setup from commrec setup, patches - needs review
  • WIP of Docker+k8s documentation build, going forward but killed Marks PC - Mark
  • PRACE Seasonal School June 10-13 - Erik, Rossen
  • BioExcel-2 Sardinia summer school July - Christian & Mark
  • CUDA update/constrain patches, module needs unification - Artem
  • CUDA buffer ops patches - Szilard, Artem
  • Constant pH code - working branch, code not very clean, nothing new for now - Berk, Paul
  • Topology data structure cleanup - Paul, Mark
  • Trajectory analysis output filters - Paul, Mark