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@YutackPark YutackPark released this 12 Mar 07:03
· 463 commits to main since this release
6555200

This is checkpoint before updating pair_e3gnn_parallel.cpp

I have fixed bugs for small simulation cell but nswap == 6

This version could gives wrong results in the special case where

  1. cell is very small but still nswap == 6 (6 communication for each cubic faces).
  2. There exists a small overlap of cutoffs between process 2 and its PBC replicated cell.

The error is fixed but the version is not thoroughly debugged by others.