try

deepmodeling · Feb 27, 2024 · e4b3265 · e4b3265
1 parent 5da17cb
commit e4b3265
Showing 1 changed file with 2 additions and 4 deletions.
diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc
@@ -102,15 +102,12 @@ 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::endl;
-    }
   }
   at::Tensor firstneigh =
       torch::from_blob(nlist_data.jlist.data(),
                        {1, lmp_list.inum, max_num_neighbors}, int32_options);
   firstneigh_tensor = firstneigh.to(torch::kInt64).to(device);
+  std::cout << firstneigh_tensor <<std::endl;
   bool do_atom_virial_tensor = true;
   c10::optional<torch::Tensor> optional_tensor;
   c10::Dict<c10::IValue, c10::IValue> outputs =
@@ -135,6 +132,7 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
   atom_energy.assign(
       cpu_atom_energy_.data_ptr<VALUETYPE>(),
       cpu_atom_energy_.data_ptr<VALUETYPE>() + cpu_atom_energy_.numel());
+  std::cout << atom_energy << std::endl;
   torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType);
   torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU);
   force.assign(cpu_force_.data_ptr<VALUETYPE>(),