GROMACS development

01/24/2020

08:37 PM GROMACS Revision 4f1c4548: Add target for offline PME OpenCL compilation

Also fix clang-tidy warnings in the PME OpenCL kernels; tested with
clang-tidy 8.0 and 9.0.
Target will be triggered ...

04:45 PM GROMACS Bug #3335 (Resolved): mdrun can deadlock with multiple ranks and separate PME ranks

Applied in changeset commit:133c12ee12284879ed75c910de3887bbc3dab68f.

04:39 PM GROMACS Revision 133c12ee: Fix deadlock in PP-PME balancing startup delay

The condition whether load balancing should start included a per-rank
computed fixed time-delay. Therefore different ...

11:38 AM GROMACS Bug #3354: release-2020 nightly gpuupdte matrix failing

Artem Zhmurov wrote:
> Assertions in md.cpp went out of sync with the task assignment. Should be an easy fix.
>
>...

01/23/2020

05:50 PM GROMACS Bug #3336: DD error can't be avoided with the suggested manual decomposition option

Berk Hess wrote:
> Applied in changeset commit:b4bf4c088ec42d73fb9fa7a3412c3ef294e361f0.
By the way, @Berk: we di...

05:17 PM GROMACS Bug #3354: release-2020 nightly gpuupdte matrix failing

Also noticed that the gpuupdate matrix enables a bunch of unnecessary dev features:...

05:16 PM GROMACS Bug #3354 (New): release-2020 nightly gpuupdte matrix failing

Runs fail with the following assertion:...

03:58 PM GROMACS Bug #3334: Check for DD when increasing rlist is broken

Berk Hess wrote:
> I wonder if this is really an issue.
> Now rlist might limit the domain decomposition, whereas b...

01/22/2020

08:02 PM GROMACS Bug #3336 (Resolved): DD error can't be avoided with the suggested manual decomposition option

...

05:46 PM GROMACS Bug #3335 (Fix uploaded): mdrun can deadlock with multiple ranks and separate PME ranks