Skip to content

Reduce the cost of freeing replica systems at checkpoints #253

Closed

Description

@lohedges

Profiling large replica exchange systems shows that a large part of each checkpoint is spent freeing the copy of each replica's system once its files have been written, and on clearing its trajectory frames afterwards. Both hold the GIL, so replicas can't checkpoint in parallel during this time. This issue tracks freeing these systems in a way that lets the checkpoint workers overlap, using new support in Sire, and clearing the frames in an order that avoids an extra copy of every molecule.

Activity

  1. self-assigned this
    on Oct 20, 2026
  2. lohedges commented on Oct 20, 2026

    @lohedges
    ContributorAuthor

    Closed via #257.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

Labels

enhancementNew feature or request

Type

No type

Projects

No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions