chore: refactor training loop

deepmd/pt/train/training.py

@@ -653,6 +653,12 @@ def run(self) -> None:
             prof.start()
 
         def step(_step_id, task_key="Default") -> None:
+            if self.multi_task:
+                model_index = dp_random.choice(
+                    np.arange(self.num_model, dtype=np.int_),
+                    p=self.model_prob,
+                )
+                task_key = self.model_keys[model_index]
             # PyTorch Profiler
             if self.enable_profiler or self.profiling:
                 prof.step()
@@ -929,24 +935,8 @@ def log_loss_valid(_task_key="Default"):
 
         self.t0 = time.time()
         self.total_train_time = 0.0
-        for step_id in range(self.num_steps):
-            if step_id < self.start_step:
-                continue
-            if self.multi_task:
-                chosen_index_list = dp_random.choice(
-                    np.arange(
-                        self.num_model, dtype=np.int32
-                    ),  # int32 should be enough for # models...
-                    p=np.array(self.model_prob),
-                    size=self.world_size,
-                    replace=True,
-                )
-                assert chosen_index_list.size == self.world_size
-                model_index = chosen_index_list[self.rank]
-                model_key = self.model_keys[model_index]
-            else:
-                model_key = "Default"
-            step(step_id, model_key)
+        for step_id in range(self.start_step, self.num_steps):
+            step(step_id)
             if JIT:
                 break
 

deepmd/pt/utils/dataloader.py

@@ -50,6 +50,7 @@ def setup_seed(seed) -> None:
     torch.manual_seed(seed)
     torch.cuda.manual_seed_all(seed)
     torch.backends.cudnn.deterministic = True
+    np.random.seed(seed)
 
 
 class DpLoaderSet(Dataset):