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explicitly set neighbor request to full to fix bug #1109 #1128

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merged 1 commit into from
Sep 11, 2021

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amcadmus
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@amcadmus amcadmus commented Sep 11, 2021

It seems that the default behavior of handling neigh_request is changed in Lammps patch_14May2021, which introduces a wrong stencil for the neighbor list.

Before this fix the stencil is half

  (1) pair deepmd, perpetual
      attributes: , newton on
      pair build: full/bin/atomonly
      stencil: half/bin/3d/tri
      bin: standard

After this fix the stencil is full,

  (1) pair deepmd, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard

@amcadmus amcadmus requested a review from njzjz September 11, 2021 05:37
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codecov-commenter commented Sep 11, 2021

Codecov Report

Merging #1128 (650fa2f) into devel (95a0340) will increase coverage by 0.02%.
The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel    #1128      +/-   ##
==========================================
+ Coverage   75.47%   75.50%   +0.02%     
==========================================
  Files          88       83       -5     
  Lines        7043     7029      -14     
==========================================
- Hits         5316     5307       -9     
+ Misses       1727     1722       -5     
Impacted Files Coverage Δ
source/api_cc/include/DeepPot.h
source/api_cc/include/DeepTensor.h
source/api_cc/include/DataModifier.h
source/lib/include/SimulationRegion.h
source/lib/include/neighbor_list.h

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@njzjz
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njzjz commented Sep 11, 2021

works fine

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3 participants