[metatomic] make the code faster by avoiding torch::Tensor indexing#1305
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carlocamilloni merged 2 commits intoplumed:v2.10from Jul 26, 2025
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[metatomic] make the code faster by avoiding torch::Tensor indexing#1305carlocamilloni merged 2 commits intoplumed:v2.10from
carlocamilloni merged 2 commits intoplumed:v2.10from
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operator[] on torch::Tensor does a lot of things from gradients tracking to bound checks, and is a lot (~3 orders of magnitude) slower than directly operating on the data.
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Description
This makes running metatomic model a lot faster, cutting the time from 3s to 900ms (most of which should also be avoidable but requires changes to our libraries first).
Target release
I would like my code to appear in release v2.10
Type of contribution
changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default moduleschanges to a module not authored by youCopyright
COPYRIGHTfile with the correct license information. Code should be released under an open source license. I also used the commandcd src && ./header.sh mymodulenamein order to make sure the headers of the module are correct.Tests
I added a new regtest or modified an existing regtest to validate my changes.