diff --git a/examples/hessian/single_task/input.json b/examples/hessian/single_task/input.json index e227cf342c..3e61deac52 100644 --- a/examples/hessian/single_task/input.json +++ b/examples/hessian/single_task/input.json @@ -11,8 +11,8 @@ "type": "dpa2", "repinit": { "tebd_dim": 8, - "rcut": 9.0, - "rcut_smth": 8.0, + "rcut": 6.0, + "rcut_smth": 0.5, "nsel": 120, "neuron": [ 25, @@ -20,13 +20,17 @@ 100 ], "axis_neuron": 12, - "activation_function": "tanh" + "activation_function": "tanh", + "three_body_sel": 48, + "three_body_rcut": 4.0, + "three_body_rcut_smth": 3.5, + "use_three_body": true }, "repformer": { "rcut": 4.0, "rcut_smth": 3.5, - "nsel": 40, - "nlayers": 12, + "nsel": 48, + "nlayers": 3, "g1_dim": 128, "g2_dim": 32, "attn2_hidden": 32, @@ -38,11 +42,18 @@ "update_g1_has_conv": true, "update_g1_has_grrg": true, "update_g1_has_drrd": true, - "update_g1_has_attn": true, - "update_g2_has_g1g1": true, - "update_g2_has_attn": true, - "attn2_has_gate": true + "update_g1_has_attn": false, + "update_g2_has_g1g1": false, + "update_g2_has_attn": false, + "update_style": "res_residual", + "update_residual": 0.01, + "update_residual_init": "norm", + "attn2_has_gate": true, + "use_sqrt_nnei": true, + "g1_out_conv": true, + "g1_out_mlp": true }, + "precision": "float64", "add_tebd_to_repinit_out": false }, "fitting_net": { @@ -52,6 +63,7 @@ 240 ], "resnet_dt": true, + "precision": "float64", "seed": 1, "_comment": " that's all" }, @@ -60,7 +72,7 @@ "learning_rate": { "type": "exp", "decay_steps": 5000, - "start_lr": 0.0002, + "start_lr": 0.001, "stop_lr": 3.51e-08, "_comment": "that's all" }, @@ -77,6 +89,7 @@ "_comment": " that's all" }, "training": { + "stat_file": "./hess.hdf5", "training_data": { "systems": [ "../data/H8C4N2O"