core: thermostat: Removed heat_up/cool_down mechanism for Langevin ty… #3341
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Codecov Report
@@ Coverage Diff @@
## python #3341 +/- ##
=======================================
+ Coverage 86% 86% +<1%
=======================================
Files 525 538 +13
Lines 25005 25312 +307
=======================================
+ Hits 21507 21784 +277
- Misses 3498 3528 +30
Continue to review full report at Codecov.
|
|
why hast that been caught by any testcase? |
|
Because it was not tested. |
|
Shouldn't the DPD test for the velocity distribution fail if the noise magnitude is wrong? |
|
You have to trigger the heat_up/cool_down by forcing a recalculation of the initial foces, e.g., via
System.part[0].pos=system.part[0].pos
|
fweik
changed the title
KaiSzuttor
approved these changes
Dec 3, 2019
|
bors r+ |
bors bot
added a commit
that referenced
this pull request
Dec 3, 2019
3341: core: thermostat: Removed heat_up/cool_down mechanism for Langevin ty… r=KaiSzuttor a=fweik …pe thermostats The Langevin-type thermostats (excluding LB), had broken initial forces. They did still employ the heat_up/cool_down mechanism which is no longer correct with the philox rng. This is potentially a serious bug, because it makes the thermostat silently act with a different temperature than set for at least parts of the time steps. Co-authored-by: Florian Weik <fweik@icp.uni-stuttgart.de>
Build succeeded |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
…pe thermostats
The Langevin-type thermostats (excluding LB), had broken initial forces.
They did still employ the heat_up/cool_down mechanism which is no longer
correct with the philox rng. This is potentially a serious bug, because it makes
the thermostat silently act with a different temperature than set for at least
parts of the time steps.