data: add fgcs dolomite benchmarks that skips unreactive cells

src/Chemistry/ChemistryDefs.hpp

@@ -6,7 +6,13 @@
 namespace poet {
 
 enum DHT_PROP_TYPES { DHT_TYPE_DEFAULT, DHT_TYPE_CHARGE, DHT_TYPE_TOTAL };
-enum CHEMISTRY_OUT_SOURCE { CHEM_PQC, CHEM_DHT, CHEM_INTERP, CHEM_AISURR };
+enum CHEMISTRY_OUT_SOURCE {
+  CHEM_PQC,
+  CHEM_DHT,
+  CHEM_INTERP,
+  CHEM_AISURR,
+  CHEM_SKIP
+};
 
 struct WorkPackage {
   std::size_t size;

src/Chemistry/SurrogateModels/DHT_Wrapper.cpp

@@ -128,7 +128,7 @@ void DHT_Wrapper::fillDHT(const WorkPackage &work_package) {
   dht_results.locations.resize(length);
   dht_results.filledDHT = std::vector<bool>(length, false);
   for (int i = 0; i < length; i++) {
-    // If true grid cell was simulated, needs to be inserted into dht
+    // If true, grid cell was simulated, needs to be inserted into dht
     if (work_package.mapping[i] != CHEM_PQC) {
       continue;
     }

src/Chemistry/WorkerFunctions.cpp

@@ -131,6 +131,9 @@ void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status,
   int count = double_count;
   std::vector<double> mpi_buffer(count);
 
+  constexpr int CL_INDEX = 7;
+  constexpr double CL_THRESHOLD = 1e-10;
+
   /* receive */
   MPI_Recv(mpi_buffer.data(), count, MPI_DOUBLE, 0, LOOP_WORK, this->group_comm,
            MPI_STATUS_IGNORE);
@@ -162,6 +165,15 @@ void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status,
                             mpi_buffer.begin() + this->prop_count * (wp_i + 1));
   }
 
+  /* skip simulation of cells cells where Cl concentration is below threshold */
+
+  for (std::size_t wp_i = 0; wp_i < s_curr_wp.size; wp_i++) {
+    if (s_curr_wp.input[wp_i][CL_INDEX] < CL_THRESHOLD) {
+      s_curr_wp.mapping[wp_i] = CHEM_SKIP;
+      s_curr_wp.output[wp_i] = s_curr_wp.input[wp_i];
+    }
+  }
+
   // std::cout << this->comm_rank << ":" << counter++ << std::endl;
   if (dht_enabled || interp_enabled) {
     dht->prepareKeys(s_curr_wp.input, dt);
@@ -319,6 +331,11 @@ void poet::ChemistryModule::WorkerRunWorkPackage(WorkPackage &work_package,
       to_ignore.push_back(wp_id);
     }
   }
+
+  if (to_ignore.size() == work_package.size) {
+    return;
+  }
+
   this->pqc_runner->run(inout_chem, dTimestep, to_ignore);
 
   for (std::size_t wp_id = 0; wp_id < work_package.size; wp_id++) {