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Bug #2385

PME mixed mode produces incorrect results with box scaling

Added by Aleksei Iupinov over 1 year ago. Updated over 1 year ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
simple
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Description

I've made a simple test which exposed the issue. Will submit the test to master later.
As mixed mode PME is opt-in, I think it's fine to only submit the fix itself for release-2018.


Related issues

Related to GROMACS - Task #2379: check leftover FIXMEs in r2018New

Associated revisions

Revision fbbd3df6 (diff)
Added by Aleksei Iupinov over 1 year ago

Fix box scaling in PME mixed mode

A TODO is left to test and handle this better in master.

Fixes #2385

Change-Id: I34d01d3ea6802f624888a1fd85eef72711a82f2f

Revision dd6a868c (diff)
Added by Aleksei Iupinov over 1 year ago

Test the mixed mode PME with walls and box scaling

Refs #2385

Change-Id: I42281dd6b3da30c777a0819d97c1d85e69049674

History

#1 Updated by Aleksei Iupinov over 1 year ago

  • Related to Task #2379: check leftover FIXMEs in r2018 added

#2 Updated by Aleksei Iupinov over 1 year ago

  • Subject changed from PME mixed mode broken with box scaling to PME mixed mode produces incorrect results with box scaling

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

Gerrit received a related patchset '1' for Issue #2385.
Uploader: Aleksei Iupinov ()
Change-Id: gromacs~release-2018~I34d01d3ea6802f624888a1fd85eef72711a82f2f
Gerrit URL: https://gerrit.gromacs.org/7474

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

Gerrit received a related patchset '1' for Issue #2385.
Uploader: Aleksei Iupinov ()
Change-Id: gromacs~master~I42281dd6b3da30c777a0819d97c1d85e69049674
Gerrit URL: https://gerrit.gromacs.org/7483

#5 Updated by Aleksei Iupinov over 1 year ago

  • Status changed from In Progress to Resolved

#6 Updated by Aleksei Iupinov over 1 year ago

  • Status changed from Resolved to Closed

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