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More optimization attempts for self coordination number#926

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HanatoK wants to merge 17 commits into
Colvars:masterfrom
HanatoK:coordnum-template-2
Open

More optimization attempts for self coordination number#926
HanatoK wants to merge 17 commits into
Colvars:masterfrom
HanatoK:coordnum-template-2

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@HanatoK

@HanatoK HanatoK commented Mar 30, 2026

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This PR is the same as the closed #913 but rebased on top of the master branch.

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HanatoK requested review from giacomofiorin and jhenin March 30, 2026 18:39
Comment thread src/colvarcomp_coordnums.cpp Outdated
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HanatoK marked this pull request as ready for review March 30, 2026 21:28
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HanatoK requested a review from jhenin April 2, 2026 19:43
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HanatoK force-pushed the coordnum-template-2 branch from 7b36ad4 to e9b9bfa Compare April 22, 2026 20:13
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HanatoK force-pushed the coordnum-template-2 branch from e9b9bfa to e35e776 Compare May 13, 2026 19:49
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HanatoK commented May 13, 2026

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Hi @jhenin and @giacomofiorin ! I cleaned up this PR a bit and removed duplicate code. I also found that the clang auto-vectorization performance gain in #913 (comment) was only achieved when ef_gradients == 0. I have no idea why clang fails to vectorize when ef_gradients == 1.

@HanatoK HanatoK mentioned this pull request Jul 15, 2026
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HanatoK force-pushed the coordnum-template-2 branch from a562bfb to 1de1a9a Compare July 16, 2026 16:04
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2 participants