diff --git a/deepmd/pt/model/atomic_model/linear_atomic_model.py b/deepmd/pt/model/atomic_model/linear_atomic_model.py index 80c864ad53..3a6abccdf6 100644 --- a/deepmd/pt/model/atomic_model/linear_atomic_model.py +++ b/deepmd/pt/model/atomic_model/linear_atomic_model.py @@ -253,11 +253,12 @@ def forward_atomic( extended_coord = extended_coord.view(nframes, -1, 3) sorted_rcuts, sorted_sels = self._sort_rcuts_sels() nlists = build_multiple_neighbor_list( - extended_coord, + extended_coord.detach(), nlist, sorted_rcuts, sorted_sels, ) + raw_nlists = [ nlists[get_multiple_nlist_key(rcut, sel)] for rcut, sel in zip(self.get_model_rcuts(), self.get_model_nsels())