diff --git a/deepmd/loss/ener.py b/deepmd/loss/ener.py index 4cc7619d50..7895fadbf3 100644 --- a/deepmd/loss/ener.py +++ b/deepmd/loss/ener.py @@ -121,13 +121,14 @@ def __init__( ) # drdq: the partial derivative of atomic coordinates w.r.t. generalized coordinates # TODO: could numb_generalized_coord decided from the training data? - add_data_requirement( - "drdq", - self.numb_generalized_coord * 3, - atomic=True, - must=False, - high_prec=False, - ) + if self.has_gf > 0: + add_data_requirement( + "drdq", + self.numb_generalized_coord * 3, + atomic=True, + must=False, + high_prec=False, + ) if self.enable_atom_ener_coeff: add_data_requirement( "atom_ener_coeff",