deepmodeling · wanghan-iapcm · Apr 3, 2026 · Mar 7, 2026 · Mar 7, 2026 · Mar 8, 2026
diff --git a/deepmd/pt/cxx_op.py b/deepmd/pt/cxx_op.py
@@ -42,6 +42,16 @@ def load_library(module_name: str) -> bool:
     module_file = (SHARED_LIB_DIR / (prefix + module_name)).with_suffix(ext).resolve()
 
     if module_file.is_file():
+        # Skip if this library was already loaded by torch.ops.load_library.
+        if str(module_file) in torch.ops.loaded_libraries:
+            return True
+        # Skip if ops were already registered via C++ shared-library linkage
+        # (e.g. LAMMPS plugin links libdeepmd_op_pt.so at the C++ level).
+        # TORCH_LIBRARY(deepmd, m) in print_summary.cc registers "enable_mpi"
+        # as the first op; if it's accessible, the library is already loaded.
+        # Calling torch.ops.load_library again would abort() the process.
+        if hasattr(torch.ops, "deepmd") and hasattr(torch.ops.deepmd, "enable_mpi"):
+            return True
         try:
             torch.ops.load_library(module_file)
         except OSError as e:

diff --git a/deepmd/pt_expt/infer/deep_eval.py b/deepmd/pt_expt/infer/deep_eval.py
@@ -131,12 +131,18 @@ def _init_from_model_json(self, model_json_str: str) -> None:
 
     def _load_pte(self, model_file: str) -> None:
         """Load a .pte (torch.export) model file."""
-        extra_files = {"model.json": "", "model_def_script.json": ""}
+        extra_files = {
+            "model.json": "",
+            "model_def_script.json": "",
+            "metadata.json": "",
+        }
         exported = torch.export.load(model_file, extra_files=extra_files)
         self.exported_module = exported.module()
         self._init_from_model_json(extra_files["model.json"])
         mds = extra_files["model_def_script.json"]
         self._model_def_script = json.loads(mds) if mds else {}
+        md = extra_files["metadata.json"]
+        self.metadata = json.loads(md) if md else {}
 
     def _load_pt2(self, model_file: str) -> None:
         """Load a .pt2 (AOTInductor) model file."""
@@ -157,9 +163,13 @@ def _load_pt2(self, model_file: str) -> None:
             mds = ""
             if "extra/model_def_script.json" in names:
                 mds = zf.read("extra/model_def_script.json").decode("utf-8")
+            md = ""
+            if "extra/metadata.json" in names:
+                md = zf.read("extra/metadata.json").decode("utf-8")
 
         self._init_from_model_json(model_json_str)
         self._model_def_script = json.loads(mds) if mds else {}
+        self.metadata = json.loads(md) if md else {}
 
         # Load the AOTInductor model package (.pt2 ZIP archive).
         # Uses torch._inductor.aoti_load_package (private API, stable since PyTorch 2.6).
@@ -612,6 +622,22 @@ def _eval_model(
                 dtype=torch.float64,
                 device=DEVICE,
             )
+        elif self._is_pt2 and self.get_dim_fparam() > 0:
+            # .pt2 models are compiled with fparam as a required input.
+            # When the user omits fparam, fill with default values from metadata.
+            default_fp = self.metadata.get("default_fparam")
+            if default_fp is not None:
+                fparam_t = (
+                    torch.tensor(default_fp, dtype=torch.float64, device=DEVICE)
+                    .unsqueeze(0)
+                    .expand(nframes, -1)
+                    .contiguous()
+                )
+            else:
+                raise ValueError(
+                    f"fparam is required for this model (dim_fparam={self.get_dim_fparam()}) "
+                    "but was not provided, and no default_fparam is stored in the model."
+                )
         else:
             fparam_t = None
 

diff --git a/source/api_c/tests/test_deeppot_a_fparam_aparam_ptexpt.cc b/source/api_c/tests/test_deeppot_a_fparam_aparam_ptexpt.cc
@@ -23,48 +23,49 @@ class TestInferDeepPotAFParamAParamPtExptC : public ::testing::Test {
   float aparamf[6] = {0.25852028, 0.25852028, 0.25852028,
                       0.25852028, 0.25852028, 0.25852028};
   // Same reference values as test_deeppot_a_fparam_aparam_ptexpt.cc (C++ API)
+  // Generated from pre-committed fparam_aparam_default.pth
   std::vector<double> expected_e = {
-      1.596836265688982293e-01, 1.596933624175455035e-01,
-      1.596859462832928844e-01, 1.596779837732069107e-01,
-      1.596776702807257142e-01, 1.596869048501883825e-01};
+      -1.038271223729636539e-01, -7.285433579124989123e-02,
+      -9.467600492266425860e-02, -1.467050207422957442e-01,
+      -7.660561676973243195e-02, -7.277296000253175023e-02};
   std::vector<double> expected_f = {
-      1.112134318320094352e-05,  1.085230789880272100e-04,
-      9.298442641358874074e-07,  1.491517597320257530e-04,
-      -1.250419527572717225e-05, -9.768265174690741028e-05,
-      -5.021052645725073397e-05, -9.741678916887848341e-05,
-      9.375317764392495572e-05,  8.664103999852425394e-05,
-      -4.538513400016661465e-05, 8.561605116672722879e-05,
-      -2.454811055475981441e-05, 1.079491454988312104e-04,
-      -1.656974003674590440e-04, -1.721555059017403750e-04,
-      -6.116610604208616705e-05, 8.308097903957835525e-05};
+      6.622266941151369601e-02,  5.278739714221529489e-02,
+      2.265728009692277028e-02,  -2.606048291367509331e-02,
+      -4.538812303131847109e-02, 1.058247419681241676e-02,
+      1.679392617013223121e-01,  -2.257826240741929533e-03,
+      -4.490146347357203138e-02, -1.148364179422036724e-01,
+      -1.169790528013799069e-02, 6.140403441496700837e-02,
+      -8.078778123309421355e-02, -5.838879041789352825e-02,
+      6.773641084621376263e-02,  -1.247724902386305318e-02,
+      6.494524782787665373e-02,  -1.174787360813439457e-01};
   std::vector<double> expected_v = {
-      -1.264062189119726106e-04, -1.636544077308309524e-05,
-      4.453224130911556590e-05,  -7.947403699519458518e-06,
-      -4.603504987332719071e-05, 9.491045850088816000e-06,
-      4.131028921467394082e-05,  9.691472468201876704e-06,
-      -3.323572704427471520e-05, -1.024556912293147473e-04,
-      5.530809120954559223e-06,  5.211030391191971272e-05,
-      -3.851138686809524851e-06, 2.101414374153427902e-07,
-      3.247573516972862344e-06,  4.561253716254950400e-05,
-      -3.865680092083280590e-06, -3.262252150841829144e-05,
-      -1.166788692566841262e-04, -1.814499890570940753e-05,
-      2.155064011880968559e-05,  -1.629918981392229854e-05,
-      -3.245631268444005592e-05, 2.968538417601228937e-05,
-      2.463149007223104176e-05,  3.660689861518736949e-05,
-      -3.586518711234946879e-05, -1.424206401855391917e-04,
-      -1.017840928263488617e-05, 1.421307534994552908e-05,
-      -8.618294024757048886e-06, -2.192409332705383732e-05,
-      3.461715847634955364e-05,  1.277625693457703254e-05,
-      3.486479415793123331e-05,  -5.604161168847292539e-05,
-      -8.612844407008925294e-05, 2.508361660152536905e-06,
-      -1.633895954532816838e-07, 1.903591783622687189e-06,
-      -3.028341203071209831e-05, 4.685511271783763848e-05,
-      2.876824509984768127e-06,  4.576515617130315025e-05,
-      -7.108738780331672730e-05, -1.062354815105974551e-04,
-      -2.954644717832223544e-05, 4.075640001084848793e-05,
-      -3.138369091725678469e-05, -1.316088004849699161e-05,
-      1.786389692843508954e-05,  4.579187321116929540e-05,
-      1.869753034515593833e-05,  -2.550749273395911822e-05};
+      -1.589185601903579381e-01, 2.586167090689088510e-03,
+      -1.575150812458056548e-04, -1.855360549216640564e-02,
+      1.949822308966445150e-02,  -1.006552178977542650e-02,
+      3.177030388421490936e-02,  1.714350280402104215e-03,
+      -1.290389705296313833e-03, -8.553511587973079699e-02,
+      -5.654638208496251539e-03, -1.286955066237439882e-02,
+      2.464156699303176462e-02,  -2.398203243424212178e-02,
+      -1.957110698882909630e-02, 2.233493653505165544e-02,
+      6.107843889444162372e-03,  1.707076397717688723e-03,
+      -1.653994136896924094e-01, 3.894358809712639147e-02,
+      -2.169596032233910010e-02, 6.819702786556020371e-03,
+      -5.018240707559744503e-03, 2.640663592968431426e-03,
+      -1.985295554050418160e-03, -3.638422207618969423e-02,
+      2.342932709960221863e-02,  -8.501331666888653493e-02,
+      -2.181253119706856591e-03, 4.311299629418858387e-03,
+      -1.910329576491436726e-03, -1.808810428459609043e-03,
+      -1.540075460017477360e-03, -1.173703527688202929e-02,
+      -2.596307050960845741e-03, 6.705026635782097323e-03,
+      -9.038454847872562370e-02, 3.011717694088476838e-02,
+      -5.083053967307901710e-02, -2.951212926932282599e-03,
+      2.342446057919112673e-02,  -4.091208178777860222e-02,
+      -1.648470670751139844e-02, -2.872262362355524484e-02,
+      4.763925761561256522e-02,  -8.300037376164930147e-02,
+      1.020429200603871836e-03,  -1.026734257188876599e-03,
+      5.678534821710372327e-02,  1.273635858276599142e-02,
+      -1.530143401888291177e-02, -1.061672032476311256e-01,
+      -2.486859787145567074e-02, 2.875323543588798395e-02};
   int natoms;
   double expected_tot_e;
   std::vector<double> expected_tot_v;

diff --git a/source/api_cc/src/DeepPotPTExpt.cc b/source/api_cc/src/DeepPotPTExpt.cc
@@ -1008,6 +1008,15 @@ void DeepPotPTExpt::compute(ENERGYVTYPE& ener,
       min_z = std::min(min_z, coord_d[ii * 3 + 2]);
       max_z = std::max(max_z, coord_d[ii * 3 + 2]);
     }
+    // Shift coords so minimum is at rcut (ensures all atoms are in [0, L))
+    double shift_x = rcut - min_x;
+    double shift_y = rcut - min_y;
+    double shift_z = rcut - min_z;
+    for (int ii = 0; ii < natoms; ++ii) {
+      coord_d[ii * 3 + 0] += shift_x;
+      coord_d[ii * 3 + 1] += shift_y;
+      coord_d[ii * 3 + 2] += shift_z;
+    }
     box_d.resize(9, 0.0);
     box_d[0] = (max_x - min_x) + 2.0 * rcut;
     box_d[4] = (max_y - min_y) + 2.0 * rcut;

diff --git a/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes_ptexpt.cc b/source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes_ptexpt.cc
@@ -28,86 +28,86 @@ class TestInferDeepPotAFparamAparamNFramesPtExpt : public ::testing::Test {
       0.25852028, 0.25852028, 0.25852028, 0.25852028, 0.25852028, 0.25852028};
   // Same reference values as single-frame, duplicated for 2 frames
   std::vector<VALUETYPE> expected_e = {
-      1.596836265688982293e-01, 1.596933624175455035e-01,
-      1.596859462832928844e-01, 1.596779837732069107e-01,
-      1.596776702807257142e-01, 1.596869048501883825e-01,
-      1.596836265688982293e-01, 1.596933624175455035e-01,
-      1.596859462832928844e-01, 1.596779837732069107e-01,
-      1.596776702807257142e-01, 1.596869048501883825e-01};
+      -1.038271223729636539e-01, -7.285433579124989123e-02,
+      -9.467600492266425860e-02, -1.467050207422957442e-01,
+      -7.660561676973243195e-02, -7.277296000253175023e-02,
+      -1.038271223729636539e-01, -7.285433579124989123e-02,
+      -9.467600492266425860e-02, -1.467050207422957442e-01,
+      -7.660561676973243195e-02, -7.277296000253175023e-02};
   std::vector<VALUETYPE> expected_f = {
-      1.112134318320094352e-05,  1.085230789880272100e-04,
-      9.298442641358874074e-07,  1.491517597320257530e-04,
-      -1.250419527572717225e-05, -9.768265174690741028e-05,
-      -5.021052645725073397e-05, -9.741678916887848341e-05,
-      9.375317764392495572e-05,  8.664103999852425394e-05,
-      -4.538513400016661465e-05, 8.561605116672722879e-05,
-      -2.454811055475981441e-05, 1.079491454988312104e-04,
-      -1.656974003674590440e-04, -1.721555059017403750e-04,
-      -6.116610604208616705e-05, 8.308097903957835525e-05,
-      1.112134318320094352e-05,  1.085230789880272100e-04,
-      9.298442641358874074e-07,  1.491517597320257530e-04,
-      -1.250419527572717225e-05, -9.768265174690741028e-05,
-      -5.021052645725073397e-05, -9.741678916887848341e-05,
-      9.375317764392495572e-05,  8.664103999852425394e-05,
-      -4.538513400016661465e-05, 8.561605116672722879e-05,
-      -2.454811055475981441e-05, 1.079491454988312104e-04,
-      -1.656974003674590440e-04, -1.721555059017403750e-04,
-      -6.116610604208616705e-05, 8.308097903957835525e-05};
+      6.622266941151369601e-02,  5.278739714221529489e-02,
+      2.265728009692277028e-02,  -2.606048291367509331e-02,
+      -4.538812303131847109e-02, 1.058247419681241676e-02,
+      1.679392617013223121e-01,  -2.257826240741929533e-03,
+      -4.490146347357203138e-02, -1.148364179422036724e-01,
+      -1.169790528013799069e-02, 6.140403441496700837e-02,
+      -8.078778123309421355e-02, -5.838879041789352825e-02,
+      6.773641084621376263e-02,  -1.247724902386305318e-02,
+      6.494524782787665373e-02,  -1.174787360813439457e-01,
+      6.622266941151369601e-02,  5.278739714221529489e-02,
+      2.265728009692277028e-02,  -2.606048291367509331e-02,
+      -4.538812303131847109e-02, 1.058247419681241676e-02,
+      1.679392617013223121e-01,  -2.257826240741929533e-03,
+      -4.490146347357203138e-02, -1.148364179422036724e-01,
+      -1.169790528013799069e-02, 6.140403441496700837e-02,
+      -8.078778123309421355e-02, -5.838879041789352825e-02,
+      6.773641084621376263e-02,  -1.247724902386305318e-02,
+      6.494524782787665373e-02,  -1.174787360813439457e-01};
   std::vector<VALUETYPE> expected_v = {
-      -1.264062189119726106e-04, -1.636544077308309524e-05,
-      4.453224130911556590e-05,  -7.947403699519458518e-06,
-      -4.603504987332719071e-05, 9.491045850088816000e-06,
-      4.131028921467394082e-05,  9.691472468201876704e-06,
-      -3.323572704427471520e-05, -1.024556912293147473e-04,
-      5.530809120954559223e-06,  5.211030391191971272e-05,
-      -3.851138686809524851e-06, 2.101414374153427902e-07,
-      3.247573516972862344e-06,  4.561253716254950400e-05,
-      -3.865680092083280590e-06, -3.262252150841829144e-05,
-      -1.166788692566841262e-04, -1.814499890570940753e-05,
-      2.155064011880968559e-05,  -1.629918981392229854e-05,
-      -3.245631268444005592e-05, 2.968538417601228937e-05,
-      2.463149007223104176e-05,  3.660689861518736949e-05,
-      -3.586518711234946879e-05, -1.424206401855391917e-04,
-      -1.017840928263488617e-05, 1.421307534994552908e-05,
-      -8.618294024757048886e-06, -2.192409332705383732e-05,
-      3.461715847634955364e-05,  1.277625693457703254e-05,
-      3.486479415793123331e-05,  -5.604161168847292539e-05,
-      -8.612844407008925294e-05, 2.508361660152536905e-06,
-      -1.633895954532816838e-07, 1.903591783622687189e-06,
-      -3.028341203071209831e-05, 4.685511271783763848e-05,
-      2.876824509984768127e-06,  4.576515617130315025e-05,
-      -7.108738780331672730e-05, -1.062354815105974551e-04,
-      -2.954644717832223544e-05, 4.075640001084848793e-05,
-      -3.138369091725678469e-05, -1.316088004849699161e-05,
-      1.786389692843508954e-05,  4.579187321116929540e-05,
-      1.869753034515593833e-05,  -2.550749273395911822e-05,
-      -1.264062189119726106e-04, -1.636544077308309524e-05,
-      4.453224130911556590e-05,  -7.947403699519458518e-06,
-      -4.603504987332719071e-05, 9.491045850088816000e-06,
-      4.131028921467394082e-05,  9.691472468201876704e-06,
-      -3.323572704427471520e-05, -1.024556912293147473e-04,
-      5.530809120954559223e-06,  5.211030391191971272e-05,
-      -3.851138686809524851e-06, 2.101414374153427902e-07,
-      3.247573516972862344e-06,  4.561253716254950400e-05,
-      -3.865680092083280590e-06, -3.262252150841829144e-05,
-      -1.166788692566841262e-04, -1.814499890570940753e-05,
-      2.155064011880968559e-05,  -1.629918981392229854e-05,
-      -3.245631268444005592e-05, 2.968538417601228937e-05,
-      2.463149007223104176e-05,  3.660689861518736949e-05,
-      -3.586518711234946879e-05, -1.424206401855391917e-04,
-      -1.017840928263488617e-05, 1.421307534994552908e-05,
-      -8.618294024757048886e-06, -2.192409332705383732e-05,
-      3.461715847634955364e-05,  1.277625693457703254e-05,
-      3.486479415793123331e-05,  -5.604161168847292539e-05,
-      -8.612844407008925294e-05, 2.508361660152536905e-06,
-      -1.633895954532816838e-07, 1.903591783622687189e-06,
-      -3.028341203071209831e-05, 4.685511271783763848e-05,
-      2.876824509984768127e-06,  4.576515617130315025e-05,
-      -7.108738780331672730e-05, -1.062354815105974551e-04,
-      -2.954644717832223544e-05, 4.075640001084848793e-05,
-      -3.138369091725678469e-05, -1.316088004849699161e-05,
-      1.786389692843508954e-05,  4.579187321116929540e-05,
-      1.869753034515593833e-05,  -2.550749273395911822e-05};
+      -1.589185601903579381e-01, 2.586167090689088510e-03,
+      -1.575150812458056548e-04, -1.855360549216640564e-02,
+      1.949822308966445150e-02,  -1.006552178977542650e-02,
+      3.177030388421490936e-02,  1.714350280402104215e-03,
+      -1.290389705296313833e-03, -8.553511587973079699e-02,
+      -5.654638208496251539e-03, -1.286955066237439882e-02,
+      2.464156699303176462e-02,  -2.398203243424212178e-02,
+      -1.957110698882909630e-02, 2.233493653505165544e-02,
+      6.107843889444162372e-03,  1.707076397717688723e-03,
+      -1.653994136896924094e-01, 3.894358809712639147e-02,
+      -2.169596032233910010e-02, 6.819702786556020371e-03,
+      -5.018240707559744503e-03, 2.640663592968431426e-03,
+      -1.985295554050418160e-03, -3.638422207618969423e-02,
+      2.342932709960221863e-02,  -8.501331666888653493e-02,
+      -2.181253119706856591e-03, 4.311299629418858387e-03,
+      -1.910329576491436726e-03, -1.808810428459609043e-03,
+      -1.540075460017477360e-03, -1.173703527688202929e-02,
+      -2.596307050960845741e-03, 6.705026635782097323e-03,
+      -9.038454847872562370e-02, 3.011717694088476838e-02,
+      -5.083053967307901710e-02, -2.951212926932282599e-03,
+      2.342446057919112673e-02,  -4.091208178777860222e-02,
+      -1.648470670751139844e-02, -2.872262362355524484e-02,
+      4.763925761561256522e-02,  -8.300037376164930147e-02,
+      1.020429200603871836e-03,  -1.026734257188876599e-03,
+      5.678534821710372327e-02,  1.273635858276599142e-02,
+      -1.530143401888291177e-02, -1.061672032476311256e-01,
+      -2.486859787145567074e-02, 2.875323543588798395e-02,
+      -1.589185601903579381e-01, 2.586167090689088510e-03,
+      -1.575150812458056548e-04, -1.855360549216640564e-02,
+      1.949822308966445150e-02,  -1.006552178977542650e-02,
+      3.177030388421490936e-02,  1.714350280402104215e-03,
+      -1.290389705296313833e-03, -8.553511587973079699e-02,
+      -5.654638208496251539e-03, -1.286955066237439882e-02,
+      2.464156699303176462e-02,  -2.398203243424212178e-02,
+      -1.957110698882909630e-02, 2.233493653505165544e-02,
+      6.107843889444162372e-03,  1.707076397717688723e-03,
+      -1.653994136896924094e-01, 3.894358809712639147e-02,
+      -2.169596032233910010e-02, 6.819702786556020371e-03,
+      -5.018240707559744503e-03, 2.640663592968431426e-03,
+      -1.985295554050418160e-03, -3.638422207618969423e-02,
+      2.342932709960221863e-02,  -8.501331666888653493e-02,
+      -2.181253119706856591e-03, 4.311299629418858387e-03,
+      -1.910329576491436726e-03, -1.808810428459609043e-03,
+      -1.540075460017477360e-03, -1.173703527688202929e-02,
+      -2.596307050960845741e-03, 6.705026635782097323e-03,
+      -9.038454847872562370e-02, 3.011717694088476838e-02,
+      -5.083053967307901710e-02, -2.951212926932282599e-03,
+      2.342446057919112673e-02,  -4.091208178777860222e-02,
+      -1.648470670751139844e-02, -2.872262362355524484e-02,
+      4.763925761561256522e-02,  -8.300037376164930147e-02,
+      1.020429200603871836e-03,  -1.026734257188876599e-03,
+      5.678534821710372327e-02,  1.273635858276599142e-02,
+      -1.530143401888291177e-02, -1.061672032476311256e-01,
+      -2.486859787145567074e-02, 2.875323543588798395e-02};
   int natoms;
   int nframes = 2;
   std::vector<double> expected_tot_e;