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Task #3392

Task #3418: Infrastructure improvements for modular simulator

Unify box correction for modular simulator

Added by Pascal Merz 7 months ago. Updated 7 months ago.

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New
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Low
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Category:
mdrun
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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

Revision 58d3a884 (diff)
Added by Pascal Merz 7 months ago

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

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.

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