diff --git a/deepmd/infer/deep_pot.py b/deepmd/infer/deep_pot.py index 10240ceb56..122dfd7442 100644 --- a/deepmd/infer/deep_pot.py +++ b/deepmd/infer/deep_pot.py @@ -466,6 +466,10 @@ def _prepare_feed_dict( efield = np.reshape(efield, [nframes, natoms, 3]) efield = efield[:, imap, :] efield = np.reshape(efield, [nframes, natoms * 3]) + if self.has_aparam: + aparam = np.reshape(aparam, [nframes, natoms, fdim]) + aparam = aparam[:, imap, :] + aparam = np.reshape(aparam, [nframes, natoms * fdim]) # make natoms_vec and default_mesh natoms_vec = self.make_natoms_vec(atom_types, mixed_type=mixed_type)