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f_clash optimization for speed #1

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nejci opened this issue Jun 10, 2022 · 1 comment
Open

f_clash optimization for speed #1

nejci opened this issue Jun 10, 2022 · 1 comment
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enhancement New feature or request

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@nejci
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nejci commented Jun 10, 2022

  1. Use squared Euclidean distance Instead of full Euclidean distance between atoms - avoid computing sqrt. In function getRclash v kernels/classification.cl return squared distances (e.g., 2.5 -> 6.25 etc.). Add new function lengthNormSq3 in kernels\vector3.cl, that returns squared Euclidean distance.
  2. Optimize memory access by transposing atom data to speed up scanning through atom pairs.
  3. Efficient computation of sum of squared distances: https://www.geeksforgeeks.org/sum-of-squares-of-distances-between-all-pairs-from-given-points/
@nejci nejci added the enhancement New feature or request label Jun 10, 2022
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nejci commented Aug 12, 2022

Great @te2445! Now we have points 1.) and 2.) covered 🎉

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