GROMACS development

09/24/2020

02:44 PM GROMACS Revision 84766113: Improve OpenCL log/error reporting

Improve reporting by making messages more specific; also added logging of binary caching also for the case where a ca...

09/03/2020

10:52 PM GROMACS Revision 43682693: Move mixplaced release notes entry

Bugfix commit 686cec44 added a release notes entry for 2019.6 instead of
2020.4. This change moved the entry to the r...

04/12/2020

06:16 PM GROMACS Revision db5b4fd7: Fix clang 10 -Wimplicit-int-float-conversion warnings

03/23/2020

02:10 PM GROMACS Bug #3440: Multi-nodes run exits with error with openmpi/4.0.0

The linked output seems to indicate an hwloc crash, so probably not GROMACS-related. Can you try to build against a d...

01:54 PM GROMACS Bug #3448: GMX 2020.1 - Multidir simulations can stop at different times when killed by job manager

Daniel Kozuch wrote:
> Related to Bug #2440 (https://redmine.gromacs.org/issues/2440). I am using GROMACS 2020.1 pat...

03/19/2020

04:27 PM GROMACS Revision e25e880d: Fix DLB initial state reporting

Missing entry in the array of state strings means that the initial "on"
and "auto" states were incorrectly reported.
...

03:30 PM GROMACS Task #3446: apply maintainability updates across all GPU kernels

Mark Abraham wrote:
> The first point is partly done already - see pme_gpu_program.cl
Thanks for the correction.

03/18/2020

03:57 PM GROMACS Task #3446 (New): apply maintainability updates across all GPU kernels

Before the CUDA and OpenCL GPU device code greatly diverges, in order to improve maintainability, we need to refactor...

03/17/2020

12:12 PM GROMACS Task #3445: create heuristic for c_skipNeutralAtoms

I don't think we need to test all of those inputs. We should think of what are the conditions that have an impact on ...

03/16/2020

09:50 PM GROMACS Task #3445 (New): create heuristic for c_skipNeutralAtoms

Skipping zero-charge atoms can have significant performance benefit (measured ~10-15% spread+gather time a while ago ...