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May 27 2019 » History » Version 2

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

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h1. May 27 2019
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h2. Apologies
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Mark (FE workshop Göttigen), Berk (parental leave)
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h2. Completed since last meeting ([[May 20 2019]])
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* A bit more code integrated
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* Broken virial in SHAKE #2879 - Mark submitted a fix
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* Mysterious glibc/gcc/gomp/avx512 failures #2762 turned out to be a compiler bug. Fix submitted.
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* BioExcel All Hands Munich (20-21 May)
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h2. Upcoming targets
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* 2018.7 this week - see https://redmine.gromacs.org/versions/90
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* Post-submit failing in complex.nbnxn-ljpme-LB-geometric (issue #2939) - Issue identified
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* GPU bonded optimization (issue #2818, 'AMBER trick')
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h2. Progress since last meeting
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* Constant pH code - working branch, code not very clean - Berk, Paul
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* BioExcel-2 MS6.2 user survey planning - Christian
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* CUDA buffer ops patches - Szilard, Artem
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* CUDA update/constrain patches - Artem
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* EnergyOutput refactoring - Artem
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* Topology data structure cleanup - Paul, Mark
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* Trajectory analysis output filters - Paul, Mark
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* Density guided sims - Christian
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* Rewrite of checkpoint and restart logic, needs review - volunteers for review needed - Berk
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* Extracting MPI setup from commrec setup, patches- Mark
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* WIP of Docker+k8s documentation build - Mark
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* PRACE Seasonal School June 10-13 - Erik, Rossen
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* BioExcel-2 Sardinia summer school July - Christian & Mark
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* BioExcel-2 CSC workshops - Christian