Task #3392
Task #3418: Infrastructure improvements for modular simulator
Unify box correction for modular simulator
Description
Correction of the box is currently done in three places (DomDecHelper (DD cases), and ForceElement / ShellFCElement (non-DD cases)). Can this responsibility be unified?
Associated revisions
History
#1 Updated by Pascal Merz 7 months ago
Note that ShellFCElement and ForceElement are planned to be merged, reducing the number of places to two: https://gerrit.gromacs.org/c/gromacs/+/15779
Still, having only one responsible element would be desirable.
#2 Updated by Pascal Merz 7 months ago
- Parent task set to #3418
#3 Updated by Pascal Merz 7 months ago
In today's telco, Berk mentioned that he is working on making DD active also in 1-rank simulations, which would reduce code path duplication and solve this problem.
Correct for skewed box in non-DD modular simulator
In modular simulator, the correction for skewed boxes was only performed
when DD was active. This change makes sure it happens in all cases.
Also left a TODO to think about unifying the approach for the two cases
moving forward.
Fixes #3383
Refs #3392
Change-Id: I897dbc9e490bb1a1e465e711c66b47a29e214fd1