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- Registered on: 12/11/2015
- Last connection: 09/24/2019
- 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_...
- 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 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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