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Task #2391

TPI status

Added by Aleksei Iupinov 7 months ago. Updated 6 months ago.

Status:
Accepted
Priority:
Normal
Assignee:
Category:
-
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 5 months 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

History

#1 Updated by Aleksei Iupinov 7 months ago

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

#2 Updated by Berk Hess 7 months 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 7 months 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 6 months 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 6 months ago

Here's one test with files provided by Berk.

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

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