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- Last connection: 04/09/2020
- 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...
- 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.
- 03:57 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...
- 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 ...
- 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 ...
- 08:15 PM GROMACS Bug #3443: Bonded GPU kernel performance regression with 2020
- "Ref users' list discussion":https://firstname.lastname@example.org/msg40653.html as ...
- 08:51 PM GROMACS Revision ee15399a: Reorganize dipole calculation in do_force
- Encapsulated dipole used in do_force in a struct and eliminated
fr->mu_tot and moved code into a separate reduction f...
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