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Large number of molecules overflows int in analysis modules #2022

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trisyoungs opened this issue Dec 4, 2024 · 0 comments
Open

Large number of molecules overflows int in analysis modules #2022

trisyoungs opened this issue Dec 4, 2024 · 0 comments
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Type: Bug General bug / issue

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@trisyoungs
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Describe the bug
When one has a large number of molecules (approx 50k) and calculates any site-site correlation between them, if the normalisation depends on the square of the number of sites this overflows a standard 32-bit int (~2.4 billion) and wraps back round to negative numbers. This causes RDFs, for example, to become inverted about y.

@trisyoungs trisyoungs added the Type: Bug General bug / issue label Dec 4, 2024
@trisyoungs trisyoungs self-assigned this Dec 4, 2024
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