diff --git a/torch_sim/integrators/npt.py b/torch_sim/integrators/npt.py index c236bd45..1b47e16f 100644 --- a/torch_sim/integrators/npt.py +++ b/torch_sim/integrators/npt.py @@ -704,11 +704,6 @@ def npt_langevin_step( n_atoms_per_system = torch.bincount(state.system_idx) state.cell_masses = (n_atoms_per_system + 1) * batch_kT * torch.square(state.b_tau) - # Compute model output for current state - model_output = model(state) - state.forces = model_output["forces"] - state.stress = model_output["stress"] - # Store initial values for integration forces = state.forces F_p_n = _compute_cell_force(