deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.41k stars 487 forks source link

fix(pt): build nlist faster with `torch.amax` #3826

Closed iProzd closed 1 month ago

iProzd commented 1 month ago

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago
Walkthrough ## Walkthrough The `extend_coord_with_ghosts` function in `nlist.py` has been optimized by replacing `torch.max` with `torch.amax`. This change enhances performance by utilizing a more efficient function for computing the maximum values along a specified dimension. ## Changes | File Path | Change Summary | |----------------------------|-------------------------------------------------------------------------------| | `deepmd/pt/utils/nlist.py` | Replaced `torch.max` with `torch.amax` in the `extend_coord_with_ghosts` function for better performance. |

Recent Review Details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 3f6e51109040bc180b36402581fd353b566539a4 and 510fe138f4603dfc3ff67fe73dc48d7dbdea8bac.
Files selected for processing (1) * deepmd/pt/utils/nlist.py (1 hunks)
Files skipped from review due to trivial changes (1) * deepmd/pt/utils/nlist.py
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codecov[bot] commented 1 month ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 82.48%. Comparing base (3f6e511) to head (510fe13).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3826 +/- ## ======================================= Coverage 82.48% 82.48% ======================================= Files 513 513 Lines 48993 48993 Branches 2988 2986 -2 ======================================= Hits 40411 40411 Misses 7671 7671 Partials 911 911 ```

:umbrella: View full report in Codecov by Sentry.
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iProzd commented 1 month ago

I can observe 1% speed up in my computer.

For dpa1 with atten_layer=0, it can speed up much more. See https://dptechnology.feishu.cn/wiki/JI8nwFJwDiqTMNkdgrFcwJ6Enmc