Update input.json

Signed-off-by: Anchor Yu <[email protected]>
deepmodeling · Dec 27, 2024 · 56ff530 · 56ff530
1 parent cf7b6b4
commit 56ff530
Showing 1 changed file with 23 additions and 10 deletions.
diff --git a/examples/hessian/single_task/input.json b/examples/hessian/single_task/input.json
@@ -11,22 +11,26 @@
       "type": "dpa2",
       "repinit": {
         "tebd_dim": 8,
-        "rcut": 9.0,
-        "rcut_smth": 8.0,
+        "rcut": 6.0,
+        "rcut_smth": 0.5,
         "nsel": 120,
         "neuron": [
           25,
           50,
           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"