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Fix issue #250 - #251

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lohedges merged 9 commits into
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fix_250
Oct 19, 2026
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lohedges merged 9 commits into
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fix_250

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Closes #250.

Checkpointing was slower than it needed to be. Sire's CPU thread limit applied during checkpoints as well as dynamics, and replica exchange wrote its replicas' checkpoints one at a time.

  • Sire uses every CPU thread while checkpoint files are written, unless max_sire_threads is set. The dynamics limit is restored afterwards.
  • Replica exchange checkpoints replicas in parallel. Trajectories are still reassembled one replica at a time at the end of the run, which keeps the extra memory to one system's worth.
  • The shared GCMC topologies are written once per checkpoint, instead of by every replica.
  • The regular runner's worker processes now apply the Sire thread limit, which previously only took effect in the parent process.
  • Runners created one after another in the same process no longer inherit each other's thread limits, and a limit set before the first runner is kept.

@lohedges lohedges added bug Something isn't working enhancement New feature or request labels Oct 19, 2026
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lohedges deployed to somd2-build October 19, 2026 15:13 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 19, 2026 15:13 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 19, 2026 15:13 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 19, 2026 15:13 — with GitHub Actions Active
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lohedges merged commit 7bb4e2a into devel Oct 19, 2026
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lohedges deleted the fix_250 branch October 19, 2026 15:32
This was referenced Oct 19, 2026

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somd2-build — 3634b27b Deployed Oct 19, 2026 by lohedges via build (3.12, linux) #129
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Speed up checkpointing for large systems

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