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May 27 2019 » History » Version 2

Version 1 (Paul Bauer, 05/27/2019 01:04 PM) → Version 2/4 (Paul Bauer, 05/27/2019 01:07 PM)

h1. May 27 2019

h2. Apologies

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

h2. 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)

h2. 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')

h2. 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