try to export ut input

deepmodeling · Feb 27, 2024 · 0450873 · 0450873
1 parent 75c8bb9
commit 0450873
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Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc
@@ -102,6 +102,11 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
       torch::from_blob(atype_64.data(), {1, natoms}, int_options).to(device);
   if (ago == 0) {
     nlist_data.copy_from_nlist(lmp_list, max_num_neighbors);
+    std::cout << "Vector content:" << std::endl;
+    for (const auto& element : nlist_data.jlist) {
+        std::cout << element << " ";
+    }
+    std::cout << std::endl;
   }
   at::Tensor firstneigh =
       torch::from_blob(nlist_data.jlist.data(),
@@ -127,6 +132,7 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
   torch::Tensor flat_atom_energy_ =
       atom_energy_.toTensor().view({-1}).to(floatType);
   torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU);
+  std::cout << cpu_atom_energy_ << std::endl;
   atom_energy.assign(
       cpu_atom_energy_.data_ptr<VALUETYPE>(),
       cpu_atom_energy_.data_ptr<VALUETYPE>() + cpu_atom_energy_.numel());

diff --git a/source/api_cc/tests/test_deeppot_pt.cc b/source/api_cc/tests/test_deeppot_pt.cc
@@ -279,14 +279,12 @@ TYPED_TEST(TestInferDeepPotAPt, cpu_lmp_nlist_atomic) {
   std::vector<int> ilist(nloc), numneigh(nloc);
   std::vector<int*> firstneigh(nloc);
   deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
-  std::cout << nlist_data << std::endl;
   convert_nlist(inlist, nlist_data);
   double ener;
   std::vector<VALUETYPE> force_, atom_ener_, atom_vir_, virial;
   std::vector<VALUETYPE> force, atom_ener, atom_vir;
   dp.compute(ener, force_, virial, atom_ener_, atom_vir_, coord_cpy, atype_cpy,
              box, nall - nloc, inlist, 0);
-  std::cout << atom_ener_ << std::endl;
   _fold_back<VALUETYPE>(force, force_, mapping, nloc, nall, 3);
   _fold_back<VALUETYPE>(atom_ener, atom_ener_, mapping, nloc, nall, 1);
   _fold_back<VALUETYPE>(atom_vir, atom_vir_, mapping, nloc, nall, 9);