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Bug #2244

Test rerun with FEP

Added by Berk Hess about 2 years ago. Updated almost 2 years ago.

Status:
Closed
Priority:
Normal
Assignee:
-
Category:
mdrun
Target version:
Affected version - extra info:
all versions with FEP states
Affected version:
Difficulty:
uncategorized
Close

Description

When using FEP states with rerun, the FEP state is set to 0 instead of the index read from the rerun trajectory file.


Related issues

Related to GROMACS - Task #1868: implement mdrun -rerun better, simplifying do_mdClosed

Associated revisions

Revision 78e651fd (diff)
Added by Berk Hess about 2 years ago

Fix FEP state with rerun

When using FEP states with rerun, the FEP state was always 0.

Fixes #2244

Change-Id: I457bf444f6c7f8fd357212416311625981b833e6

History

#1 Updated by Gerrit Code Review Bot about 2 years ago

Gerrit received a related patchset '1' for Issue #2244.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2016~I457bf444f6c7f8fd357212416311625981b833e6
Gerrit URL: https://gerrit.gromacs.org/6905

#2 Updated by Berk Hess about 2 years ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Gerrit Code Review Bot about 2 years ago

Gerrit received a related patchset '9' for Issue #2244.
Uploader: Berk Hess ()
Change-Id: gromacs~master~I924487863abe096eeb0b3cbc944b4ba32898ef03
Gerrit URL: https://gerrit.gromacs.org/6902

#4 Updated by Berk Hess about 2 years ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Michael Shirts about 2 years ago

Berk, could you post a sample file that cause the problem? I'd love to get a regression test in the free energy section that covers this bug.

#6 Updated by Berk Hess about 2 years ago

No, I never used this code. I only noticed it can't be correct when refactoring the code.
Do you agree with my assessment that you always get lambda state 0?

I would think that running a few steps with a setup with fep_state > 0 and then doing a rerun will show the issue.

#7 Updated by Mark Abraham about 2 years ago

Michael Shirts wrote:

Berk, could you post a sample file that cause the problem? I'd love to get a regression test in the free energy section that covers this bug.

Possibly this explains the issue I found at https://gerrit.gromacs.org/#/c/5435/ but didn't try to find out how to solve. (I have further progress on that patch offline, but won't get back to it until we get a 2017 beta out!)

#8 Updated by Mark Abraham about 2 years ago

  • Subject changed from With rerun the FEP state is set incorrectly to Test rerun with FEP
  • Status changed from Resolved to Accepted
  • Target version changed from 2016.4 to 2019

The bug seems fixed but keeping the issue open to note the need for testing

#9 Updated by Szilárd Páll about 2 years ago

  • Status changed from Accepted to Blocked, need info

Perhaps the blocked state is better suited.

#10 Updated by Erik Lindahl almost 2 years ago

If somebody will do any testing the coming days it's fine, both otherwise it's time to close this. Keeping bugs open for a year to remember issues won't help if we don't work on them, and it obscures other bugs!

#11 Updated by Erik Lindahl almost 2 years ago

  • Status changed from Blocked, need info to Closed

#12 Updated by Mark Abraham almost 2 years ago

  • Related to Task #1868: implement mdrun -rerun better, simplifying do_md added

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