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Task #2391

re-enable TPI test

Added by Aleksei Iupinov almost 2 years ago. Updated 10 months ago.

Status:
Accepted
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

While trying to refactor away some annoying atom count parameter in the PME code, I ran into TPI logic again, and realized it's not covered by tests.
While trying to throw together a test, I ran into "TPI does not work (yet) with the Verlet cut-off scheme" message.
Without at least a basic TPI sanity test, I doubt this feature will survive much longer...


Subtasks

Bug #2416: TPI producing invalid results with nsteps too smallClosedBerk Hess

Related issues

Related to GROMACS - Task #1971: Removing buggy features vs. keeping workflows New

Associated revisions

Revision 9a1288fa (diff)
Added by Aleksei Iupinov over 1 year ago

Add a basic TPI sanity test

The floating point exceptions are for now toggled off
in the test body instead of mdrun itself.

Refs #2391

Change-Id: I41b584f4753b9b0e126256a94c1304f0a870aa73

Revision 289868da (diff)
Added by Mark Abraham 10 months ago

Migrate TPI testing to Verlet scheme

For now, this also disables TPI testing, since TPI does not yet
support the Verlet scheme. If that gets fixed before this change gets
incorporated, the test should not be disabled.

Refs #2391

Change-Id: I83483bd23a03e9175571f2194dae0df96960e6c7

History

#1 Updated by Aleksei Iupinov almost 2 years ago

  • Related to Task #1971: Removing buggy features vs. keeping workflows added

#2 Updated by Berk Hess almost 2 years ago

  • Status changed from New to Accepted

Indeed.
Do you already have a test set up? We can add it with the group scheme and later convert it to Verlet.
I should fix up the nbnxn pair search for TPI, that's actually easier than the group scheme code.

#3 Updated by Aleksei Iupinov almost 2 years ago

No, I don't, I've only tried adding some more mdp parameters to the PmeTest.
Maybe you could provide the mdrun input/arguments?

#4 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2391.
Uploader: Aleksei Iupinov ()
Change-Id: gromacs~master~I41b584f4753b9b0e126256a94c1304f0a870aa73
Gerrit URL: https://gerrit.gromacs.org/7596

#5 Updated by Aleksei Iupinov over 1 year ago

Here's one test with files provided by Berk.

There's more to test here - tpic, PME..

#6 Updated by Mark Abraham about 1 year ago

  • Subject changed from TPI status to improve TPI testing coverage
  • Category set to mdrun
  • Target version changed from 2019 to 2020

#7 Updated by Mark Abraham 10 months ago

  • Subject changed from improve TPI testing coverage to re-enable TPI test

Once TPI works with the Verlet scheme, we can re-enable the test.

#8 Updated by Gerrit Code Review Bot 10 months ago

Gerrit received a related patchset '1' for Issue #2391.
Uploader: Mark Abraham ()
Change-Id: gromacs~master~I83483bd23a03e9175571f2194dae0df96960e6c7
Gerrit URL: https://gerrit.gromacs.org/8946

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