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Bug #2314

incorrect initial temperature reported

Added by Szilárd Páll over 3 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Berk Hess
Category:
mdrun
Target version:
2018-beta2
Affected version - extra info:
Affected version:
2018
Difficulty:
uncategorized
Close

Description

By comparing the two md.log (2016.4 vs 2018-beta1) I noticed a difference in the evaluation of the initial temperature:

2018-beta1:

Initial temperature: 600.828 K

2016.4

Initial temperature: 300.414 K

In the code (md.cpp:780) the temperature is multiplied by a factor of 2, but it was already like this in gmx2016.4.

First reported here:
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-developers/2017-November/009910.html

Associated revisions

Revision 6306be93 (diff)
Added by Berk Hess over 3 years ago

Fixed initial temperature reporting

Fixes #2314

Change-Id: I13dec05ede9b4ad976c22b4910ee02256dcaac74

History

#1 Updated by Aleksei Iupinov over 3 years ago

Just guessing that it might be related to I87ab08d21a35621735ab3c65fc50af9992120be3 ?

#2 Updated by Mark Abraham over 3 years ago

60b3dfd2cedce951aa0cf2780204130aab5b6142 also seems a likely place to explore

#3 Updated by Mark Abraham over 3 years ago

Aleksei Iupinov wrote:

Just guessing that it might be related to I87ab08d21a35621735ab3c65fc50af9992120be3 ?

I bisected, diffing the "^Initial temperature" on the log file of complex/nbnxn_rf, and indeed this commit (a15d819d005204b4ccd9e5b40e84166098dbdbc8) introduces the issue

#4 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #2314.
Uploader: Berk Hess ()
Change-Id: gromacs~master~I13dec05ede9b4ad976c22b4910ee02256dcaac74
Gerrit URL: https://gerrit.gromacs.org/7254

#5 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #2314.
Uploader: Mark Abraham ()
Change-Id: gromacs~release-2018~I13dec05ede9b4ad976c22b4910ee02256dcaac74
Gerrit URL: https://gerrit.gromacs.org/7255

#6 Updated by Szilárd Páll over 3 years ago

Berk, was your plan to backport this instead of (forward) merging?

#7 Updated by Berk Hess over 3 years ago

  • Status changed from New to Fix uploaded
  • Assignee set to Berk Hess
  • Target version changed from 2016.5 to 2018

The bug in 2014 is a different one: #2199. That is fixed for 2014.5. This is a new bug.
Szilard, do you mean backport to the 2018 or 2016 release? This should go in 2018, but I pushed up before the branch was created. Now Mark cherry-picked it.
Note that both bugs are only reporting issues, they don't affect any results.

#8 Updated by Szilárd Páll over 3 years ago

Sorry, my mistake, I somehow thought this also affected v2016 (even though I myself pasted in the report that compared to the correct v2016 log).

#9 Updated by Berk Hess over 3 years ago

  • Status changed from Fix uploaded to Resolved

#11 Updated by Mark Abraham over 3 years ago

  • Target version changed from 2018 to 2018-beta2

#12 Updated by Mark Abraham over 3 years ago

  • Status changed from Resolved to Closed

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