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Implement RMSD on GPU - #881

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jhenin merged 17 commits into
Colvars:masterfrom
HanatoK:rmsd_gpu
Dec 12, 2025
Merged

Implement RMSD on GPU#881
jhenin merged 17 commits into
Colvars:masterfrom
HanatoK:rmsd_gpu

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@HanatoK

@HanatoK HanatoK commented Nov 11, 2025

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This PR depends on #826, and will be marked as ready once #826 is merged. (Done)

This PR implements the GPU-resident RMSD calculation. However, using the GPU-resident RMSD as a sub CV is not supported yet.

@HanatoK
HanatoK marked this pull request as ready for review November 14, 2025 20:10
@HanatoK

HanatoK commented Nov 14, 2025

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This commit also tries to fix #871. I am still waiting @jhenin's test about the Jacobian term with atomPermutation...

Comment thread src/colvarcomp_distances.cpp
Comment thread src/colvarcomp_distances.cpp
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3 participants