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Christian Blau

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09/19/2019

03:41 PM GROMACS Bug #3098 (Closed): 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_...

09/18/2019

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.
T...

09/06/2019

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 ...

09/05/2019

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...

09/03/2019

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...

08/29/2019

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.
...

08/26/2019

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...

08/16/2019

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...

08/09/2019

12:12 PM GROMACS Task #2938: Decouple building the force providers from the force calculations
Solved by https://gerrit.gromacs.org/c/gromacs/+/11677/
"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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