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Speed up checkpointing large systems from SOMD2 - #510
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Profiling checkpoints of a large replica exchange system in SOMD2 showed that most of the time was spent creating and destroying Sire objects for every molecule, with the GIL held, so replicas checkpointed in parallel mostly took turns.
_free()toSystemandSelectorMol to destroy large objects without it.DCD.concatenate()to join DCD files without a topology, with frame times set from a timestep and start time.Together with the matching SOMD2 changes, normal checkpoints of a 137,000-atom ABFE system are about 2.7 times faster, and the final checkpoint, which joins the trajectories, went from about 4.5 minutes to 13 seconds.
Profiled and written with assistance from Claude Code (Opus 5.5).
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]