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TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support
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Improve aplus #192

Open zhi-wang opened 2 years ago

zhi-wang commented 2 years ago
kimjoyc commented 1 year ago

Hi, I was wondering what help you wanted with optimizing code paths. My group members and I are looking for a parallel computing project. We can definitely help that in that regard. Could you please give us any detail as to what we can help with?

@hmk46 @depetrol

jayponder commented 1 year ago

I'll let Zhi comment on this. But I think this post from April 2022 was basically just a note Zhi placed for him or someone in our group to clean up a particular piece of code that implements one of the Gordon group's two charge penetration models. One of these models is used by our HIPPO force field, and the second is used by the AMOEBA+ (ie, "aplus") force field being developed in Pengyu Ren's lab at UT-Austin.

This is a pretty small piece of code that handles a very specific issue. It's not a general request to do a lot of "optimization of code paths". So it might not be a great place for people to jump into helping with Tinker9. But, again, I'll defer to Zhi if he wants to comment.

kimjoyc commented 1 year ago

@jayponder Thanks for the clarification. Would there be any opportunities to for parallel computing either in Tinker9 development or Tinker-HP?