Skip to content

More optimization attempts for self coordination number#926

Open
HanatoK wants to merge 16 commits into
Colvars:masterfrom
HanatoK:coordnum-template-2
Open

More optimization attempts for self coordination number#926
HanatoK wants to merge 16 commits into
Colvars:masterfrom
HanatoK:coordnum-template-2

Conversation

@HanatoK
Copy link
Copy Markdown
Member

@HanatoK HanatoK commented Mar 30, 2026

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

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Comment thread src/colvarcomp_coordnums.cpp Outdated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

HanatoK commented May 13, 2026

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants