Skip to content

Optimise checkpoints - #257

Merged
lohedges merged 7 commits into
develfrom
feature_optimise_checkpoint
Oct 20, 2026
Merged

lohedges merged 7 commits into
develfrom
feature_optimise_checkpoint

Conversation

@lohedges

Copy link
Copy Markdown
Contributor

Builds on #251, and needs the Sire changes in OpenBioSim/sire#510.

  • Free each replica's committed system without holding the GIL, before deleting its frames, so frame deletion doesn't copy every molecule. The regular runner frees it first too.
  • Join trajectory chunks into the final trajectory with Sire's new DCD.concatenate, without reloading the topology, so replicas no longer take turns at the final checkpoint.
  • Record frame times in final trajectories, rather than zero for every frame.
  • Use plain arrays rather than numpy matrices for swap counts.

For a 137,000 atom ABFE system, normal checkpoints went from about 33 s to 12 s, and the final checkpoint from about 300 s to 13 s.

@lohedges lohedges added the enhancement New feature or request label Oct 20, 2026
@lohedges
lohedges marked this pull request as ready for review October 20, 2026 18:49
@lohedges
lohedges deployed to somd2-build October 20, 2026 18:49 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 20, 2026 18:49 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 20, 2026 18:49 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 20, 2026 18:49 — with GitHub Actions Active
@lohedges
lohedges merged commit 0d9a62b into devel Oct 20, 2026
4 of 8 checks passed
@lohedges
lohedges deleted the feature_optimise_checkpoint branch October 20, 2026 19:03

This branch was successfully deployed

1 active deployment
somd2-build — a7c54db0 Deployed Oct 20, 2026 by lohedges via build (3.12, linux) #131
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

enhancement New feature or request

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant