GROMACS

Yes, you can get console log for individual builds if you look through the "Pipeline steps" but it's not exactly convenient. Thus
http://jenkins.gromacs.org/job/Release_workflow_master/173/execution/node/107/log/?consoleFull shows that the new AMD GPU slave also has an issue. That issue seems more like OpenCL builds not being able to jit, but we'll need to inspect the mdrun.out files.

Gerrit received a related patchset '1' for Issue #2737.
Uploader: Berk Hess (hess@kth.se)
Change-Id: gromacs~release-2019~I45068c9187873548dff585044d2c8541444e385c
Gerrit URL: https://gerrit.gromacs.org/8802

I've been running tests 5 days straight (both with and without PME offload) without any errors. I've no idea what is wrong with the release builds and not being able to read the jenkins output doesn't help either.

Paul Bauer wrote:

The release build has an additional failure in the complex/dd121 case, with the errors in checkforce.out

This output doesn't seem to tell much, except that the errors do not resemble the previous ones. I can't repro this although what I ran for 5+ days both a dev machine and bs-gpu01 was the orientation restraints tests. Now I have all nbnxn tests running, for a few hours, but so far zero errors, so I'm puzzled.

But these errors are very weird: most coordinate have a massive mismatch in only x, y or z. Some have a mismatch in 2 dimensions. So the coordinate data seems to have gotten corrupted. It might be possible that a single, varying component of one force contribution gets very large values.

Force errors can not explain this, since some atoms that are constrained are affected, whereas atoms they are constrained to are not. So either the coordinate update in the constraints is buggy, or the copy-back of constraint coordinates to the state or the coordinates get corrupted in between constraining and trajectory writing.

As noted on gerrit, AFACIT the reason for the failures is that this verification has been buggy / not updated to the right branch and has been running master code.

Assuming the underlying issue is still the already fixed rare OpenCL gather reduction (which was made less rare by me running two concurrent regressiontests in an infinite loop on GPU0 on the AMD slave) it's still intriguing the kind of errors that the above output file shows, but given that I've been unable to reproduce any of these with code other than with master (without the fix), I think we can assume the issue is a false positive until proven otherwise.

Possibly related to #2897