diff --git a/deepmd/pt/model/descriptor/dpa2.py b/deepmd/pt/model/descriptor/dpa2.py index b6c3c5bb4b..ae59ec90f8 100644 --- a/deepmd/pt/model/descriptor/dpa2.py +++ b/deepmd/pt/model/descriptor/dpa2.py @@ -757,7 +757,7 @@ def forward( nall = extended_coord.view(nframes, -1).shape[1] // 3 # nlists nlist_dict = build_multiple_neighbor_list( - extended_coord, + extended_coord.detach(), nlist, self.rcut_list, self.nsel_list,