diff --git a/deepmd/entrypoints/test.py b/deepmd/entrypoints/test.py index b630a67269..b8ea83689b 100644 --- a/deepmd/entrypoints/test.py +++ b/deepmd/entrypoints/test.py @@ -289,6 +289,12 @@ def test_ener( header="%s: data_e pred_e" % system, append=append_detail, ) + pe_atom = pe / natoms + save_txt_file( + detail_path.with_suffix(".e_peratom.out"), + pe_atom, + header = "%s: data_e pred_e" % system, + ) pf = np.concatenate( ( np.reshape(test_data["force"][:numb_test], [-1, 3]), @@ -317,6 +323,15 @@ def test_ener( "pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz", append=append_detail, ) + pv_atom = pv / natoms + save_txt_file( + detail_path.with_suffix(".v_peratom.out"), + pv_atom, + header=f"{system}: data_vxx data_vxy data_vxz data_vyx data_vyy " + "data_vyz data_vzx data_vzy data_vzz pred_vxx pred_vxy pred_vxz pred_vyx " + "pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz", + append=append_detail, + ) return { "rmse_ea" : (rmse_ea, energy.size), "rmse_f" : (rmse_f, force.size),