Merge pull request brucefan1983#1168 from brucefan1983/no_bec_output

only output bec when there are target values

Author: brucefan1983

src/main_nep/dataset.cu

@@ -992,21 +992,23 @@ std::vector<float> Dataset::get_rmse_charge(Parameters& para, int device_id)
       }
   }
 
-  gpu_sum_bec_error<<<Nc, block_size, sizeof(float) * block_size>>>(
-    N,
-    Na.data(),
-    Na_sum.data(),
-    bec.data(),
-    bec_ref_gpu.data(),
-    error_gpu.data());
-  CHECK(gpuMemcpy(error_cpu.data(), error_gpu.data(), mem, gpuMemcpyDeviceToHost));
-  for (int n = 0; n < Nc; ++n) {
-    if (structures[n].has_bec) {
-      float rmse_temp = error_cpu[n];
-      for (int t = 0; t < para.num_types + 1; ++t) {
-        if (has_type[t * Nc + n]) {
-          rmse_array[t] += rmse_temp / (Na_cpu[n]);
-          count_array[t] += 9;
+  if (para.has_bec) {
+    gpu_sum_bec_error<<<Nc, block_size, sizeof(float) * block_size>>>(
+      N,
+      Na.data(),
+      Na_sum.data(),
+      bec.data(),
+      bec_ref_gpu.data(),
+      error_gpu.data());
+    CHECK(gpuMemcpy(error_cpu.data(), error_gpu.data(), mem, gpuMemcpyDeviceToHost));
+    for (int n = 0; n < Nc; ++n) {
+      if (structures[n].has_bec) {
+        float rmse_temp = error_cpu[n];
+        for (int t = 0; t < para.num_types + 1; ++t) {
+          if (has_type[t * Nc + n]) {
+            rmse_array[t] += rmse_temp / (Na_cpu[n]);
+            count_array[t] += 9;
+          }
         }
       }
     }

src/main_nep/fitness.cu

@@ -546,9 +546,11 @@ void Fitness::report_error(
           FILE* fid_charge = my_fopen("charge_test.out", "w");
           update_charge(fid_charge, test_set[0]);
           fclose(fid_charge);
-          FILE* fid_bec = my_fopen("bec_test.out", "w");
-          update_bec(fid_bec, test_set[0]);
-          fclose(fid_bec);
+          if (para.has_bec) {
+            FILE* fid_bec = my_fopen("bec_test.out", "w");
+            update_bec(fid_bec, test_set[0]);
+            fclose(fid_bec);
+          }
         }
       } else if (para.train_mode == 1) {
         FILE* fid_dipole = my_fopen("dipole_test.out", "w");
@@ -643,15 +645,19 @@ void Fitness::predict(Parameters& para, float* elite)
     FILE* fid_bec;
     if (para.charge_mode) {
       fid_charge = my_fopen("charge_train.out", "w");
-      fid_bec = my_fopen("bec_train.out", "w");
+      if (para.has_bec) {
+        fid_bec = my_fopen("bec_train.out", "w");
+      }
     }
     for (int batch_id = 0; batch_id < num_batches; ++batch_id) {
       potential->find_force(para, elite, train_set[batch_id], false, true, 1);
       update_energy_force_virial(
         fid_energy, fid_force, fid_virial, fid_stress, train_set[batch_id][0]);
       if (para.charge_mode) {
         update_charge(fid_charge, train_set[batch_id][0]);
-        update_bec(fid_bec, train_set[batch_id][0]);
+        if (para.has_bec) {
+          update_bec(fid_bec, train_set[batch_id][0]);
+        }
       }
     }
     fclose(fid_energy);
@@ -660,7 +666,9 @@ void Fitness::predict(Parameters& para, float* elite)
     fclose(fid_stress);
     if (para.charge_mode) {
       fclose(fid_charge);
-      fclose(fid_bec);
+      if (para.has_bec) {
+        fclose(fid_bec);
+      }
     }
   } else if (para.train_mode == 1) {
     FILE* fid_dipole = my_fopen("dipole_train.out", "w");

src/main_nep/parameters.cuh

@@ -67,6 +67,7 @@ public:
   float typewise_cutoff_zbl_factor;
   int output_descriptor;
   int charge_mode; // add dynamic charge to NEP potential model
+  bool has_bec = false; // check if there are target BEC values
   int fine_tune = 0; // fine_tune option; 0=no, 1=yes
   std::string fine_tune_nep_txt = "";
   std::string fine_tune_nep_restart = "";

src/main_nep/structure.cu

@@ -183,7 +183,7 @@ static void read_force(
 }
 
 static void read_one_structure(
-  const Parameters& para,
+  Parameters& para,
   std::ifstream& input,
   Structure& structure,
   std::string& xyz_filename,
@@ -457,6 +457,7 @@ static void read_one_structure(
         if (sub_tokens[k * 3] == "bec") {
           bec_position = k;
           structure.has_bec = true;
+          para.has_bec = true;
         }
       }
       if (species_position < 0) {
@@ -516,7 +517,7 @@ static void read_one_structure(
 }
 
 static void read_exyz(
-  const Parameters& para,
+  Parameters& para,
   std::ifstream& input,
   std::vector<Structure>& structures,
   std::string& xyz_filename)