pt: support --init-frz-model

deepmd/main.py

@@ -226,7 +226,7 @@ def main_parser() -> argparse.ArgumentParser:
         "--init-frz-model",
         type=str,
         default=None,
-        help="(Supported backend: TensorFlow) Initialize the training from the frozen model.",
+        help="Initialize the training from the frozen model.",
     )
     parser_train_subgroup.add_argument(
         "-t",

deepmd/pt/entrypoints/main.py

@@ -65,6 +65,7 @@ def get_trainer(
     finetune_model=None,
     model_branch="",
     force_load=False,
+    init_frz_model=None,
 ):
     # Initialize DDP
     local_rank = os.environ.get("LOCAL_RANK")
@@ -200,6 +201,7 @@ def prepare_trainer_input_single(
         finetune_model=finetune_model,
         force_load=force_load,
         shared_links=shared_links,
+        init_frz_model=init_frz_model,
     )
     return trainer
 
@@ -243,6 +245,7 @@ def train(FLAGS):
         FLAGS.finetune,
         FLAGS.model_branch,
         FLAGS.force_load,
+        FLAGS.init_frz_model,
     )
     trainer.run()
 

deepmd/pt/train/training.py

@@ -75,6 +75,7 @@
         finetune_model=None,
         force_load=False,
         shared_links=None,
+        init_frz_model=None,
     ):
         """Construct a DeePMD trainer.
 
@@ -271,7 +272,7 @@
         self.warmup_steps = training_params.get("warmup_steps", 0)
         self.gradient_max_norm = training_params.get("gradient_max_norm", 0.0)
         assert (
-            self.num_steps - self.warmup_steps > 0
+            self.num_steps - self.warmup_steps > 0 or self.warmup_steps == 0
         ), "Warm up steps must be less than total training steps!"
         if self.multi_task and config.get("learning_rate_dict", None) is not None:
             self.lr_exp = {}
@@ -394,6 +395,9 @@
                         ntest=ntest,
                         bias_shift=model_params.get("bias_shift", "delta"),
                     )
+        if init_frz_model is not None:
+            frz_model = torch.jit.load(init_frz_model, map_location=DEVICE)
+            self.model.load_state_dict(frz_model.state_dict())
 
         # Set trainable params
         self.wrapper.set_trainable_params()
@@ -724,6 +728,15 @@
         if (
             self.rank == 0 or dist.get_rank() == 0
         ):  # Handle the case if rank 0 aborted and re-assigned
+            if self.num_steps == 0:
+                # when num_steps is 0, the checkpoint is never not saved
+                self.latest_model = Path(self.save_ckpt + "-0.pt")
+                self.save_model(self.latest_model, lr=0, step=0)
+                log.info(f"Saved model to {self.latest_model}")
+                symlink_prefix_files(self.latest_model.stem, self.save_ckpt)
+                with open("checkpoint", "w") as f:
+                    f.write(str(self.latest_model))
+
             if JIT:
                 pth_model_path = (
                     "frozen_model.pth"  # We use .pth to denote the frozen model
@@ -759,9 +772,10 @@
                     batch_data = next(iter(self.training_data))
                 except StopIteration:
                     # Refresh the status of the dataloader to start from a new epoch
-                    self.training_data = BufferedIterator(
-                        iter(self.training_dataloader)
-                    )
+                    with torch.device("cpu"):
+                        self.training_data = BufferedIterator(
+                            iter(self.training_dataloader)
+                        )
                     batch_data = next(iter(self.training_data))
             else:
                 try:

source/tests/pt/test_init_frz_model.py

@@ -0,0 +1,101 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import json
+import unittest
+from argparse import (
+    Namespace,
+)
+from copy import (
+    deepcopy,
+)
+from pathlib import (
+    Path,
+)
+
+import numpy as np
+
+from deepmd.pt.entrypoints.main import (
+    freeze,
+    get_trainer,
+)
+from deepmd.pt.infer.deep_eval import (
+    DeepPot,
+)
+
+
+class TestInitFrzModel(unittest.TestCase):
+    def setUp(self):
+        input_json = str(Path(__file__).parent / "water/se_atten.json")
+        with open(input_json) as f:
+            config = json.load(f)
+        config["training"]["numb_steps"] = 1
+        config["training"]["save_freq"] = 1
+        config["learning_rate"]["start_lr"] = 1.0
+        config["training"]["training_data"]["systems"] = [
+            str(Path(__file__).parent / "water/data/single")
+        ]
+        config["training"]["validation_data"]["systems"] = [
+            str(Path(__file__).parent / "water/data/single")
+        ]
+
+        self.models = []
+        for imodel in range(2):
+            if imodel == 1:
+                config["training"]["numb_steps"] = 0
+                trainer = get_trainer(deepcopy(config), init_frz_model=self.models[-1])
+            else:
+                trainer = get_trainer(deepcopy(config))
+            trainer.run()
+
+            frozen_model = f"frozen_model{imodel}.pth"
+            ns = Namespace(
+                model="model.pt",
+                output=frozen_model,
+                head=None,
+            )
+            freeze(ns)
+            self.models.append(frozen_model)
+
+    def test_dp_test(self):
+        dp1 = DeepPot(str(self.models[0]))
+        dp2 = DeepPot(str(self.models[1]))
+        cell = np.array(
+            [
+                5.122106549439247480e00,
+                4.016537340154059388e-01,
+                6.951654033828678081e-01,
+                4.016537340154059388e-01,
+                6.112136112297989143e00,
+                8.178091365465004481e-01,
+                6.951654033828678081e-01,
+                8.178091365465004481e-01,
+                6.159552512682983760e00,
+            ]
+        ).reshape(1, 3, 3)
+        coord = np.array(
+            [
+                2.978060152121375648e00,
+                3.588469695887098077e00,
+                2.792459820604495491e00,
+                3.895592322591093115e00,
+                2.712091020667753760e00,
+                1.366836847133650501e00,
+                9.955616170888935690e-01,
+                4.121324820711413039e00,
+                1.817239061889086571e00,
+                3.553661462345699906e00,
+                5.313046969500791583e00,
+                6.635182659098815883e00,
+                6.088601018589653080e00,
+                6.575011420004332585e00,
+                6.825240650611076099e00,
+            ]
+        ).reshape(1, -1, 3)
+        atype = np.array([0, 0, 0, 1, 1]).reshape(1, -1)
+
+        e1, f1, v1, ae1, av1 = dp1.eval(coord, cell, atype, atomic=True)
+        e2, f2, v2, ae2, av2 = dp2.eval(coord, cell, atype, atomic=True)
+        np.testing.assert_allclose(e1, e2, rtol=1e-10, atol=1e-10)
+        np.testing.assert_allclose(f1, f2, rtol=1e-10, atol=1e-10)
+        np.testing.assert_allclose(v1, v2, rtol=1e-10, atol=1e-10)
+        np.testing.assert_allclose(ae1, ae2, rtol=1e-10, atol=1e-10)
+        np.testing.assert_allclose(av1, av2, rtol=1e-10, atol=1e-10)