Christian Blau





03:41 PM GROMACS Bug #3098 (New): Performing input record record check and rectivication also in tests.
When testing mdp reading and writing, only get_ir had been called, omitting the possibly input-record-changing check_...


02:18 PM GROMACS Task #3096 (New): Multiple time-stepping: correct coupling algorithms, virial calculation and energy output
In multiple time stepping schemes, forces are only applied every N integration steps and scaled with a factor N.


11:36 AM GROMACS Task #3078 (New): Allow MD modules to register energy output fields themselves
Currently, the energy output fields can not be modularly expanded, but need to be registered explicitly and external ...


11:36 AM GROMACS Task #3076 (New): Selectively activate MdModules during simulation instead of instantiating all of them
Change the interface to MdModules that allows the MdModules to subscribe to callbacks only after they know if they ar...


11:09 AM GROMACS Task #3072 (New): Use gmx::index for indexing instead of int
The introduction of gmx::index (aka ptrdiff_t) as result of the discussion in #2010 "Use size_t instead of int for in...


11:11 AM GROMACS Feature #3069 (New): Iterator over span and indices into this span (zip-style iterator)
We have a common pattern in code that we iterate over a span of values span, as well as a span of indices into it.


11:53 AM GROMACS Bug #3066 (New): Gauss transform and density fit classes should operate on real values instead of float
The Gauss transform classes as well as the density comparison classes operate on explicit float values where real val...


01:40 PM GROMACS Bug #3060 (Closed): Internal parameter storage for IMDModules causes segfault for thread and real MPI
I am getting seg-faults for multi-gpu runs after pulling the master branch, and have isolated the problem to this com...


12:12 PM GROMACS Task #2938: Decouple building the force providers from the force calculations
Solved by
"Provide callbacks/notifications for MDModules"
12:11 PM GROMACS Task #2938 (Closed): Decouple building the force providers from the force calculations

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