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Speeding up the HTF #105

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IAlibay opened this issue Jan 7, 2025 · 2 comments
Open

Speeding up the HTF #105

IAlibay opened this issue Jan 7, 2025 · 2 comments

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@IAlibay
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IAlibay commented Jan 7, 2025

The HybridTopologyFactory is now a lot faster thanks to @ijpulidos' recent changes #61

However we still often face cases where it may take up to a minute to create a hybrid system.

There are likely similar performance improvements to thoses added in #61 and things like using more set operations which could speed things up a lot.

@ijpulidos
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ijpulidos commented Jan 16, 2025

From profiling we have seen that most of the time is spent in the .atoms method from the openmm topology object. I don't know if there's a lot of room for optimization there, unless we find out ways to not having to call the .atoms method as much. In the _create_hybrid_topology method it's only called once per topology, as far as I can tell.

@ijpulidos
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I wonder if there's room for optimization on the OpenMM side of things

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