Wp data not being shuffled correctly.

src/Chemistry/ChemistryModule.hpp

@@ -2,15 +2,16 @@
 #ifndef CHEMISTRYMODULE_H_
 #define CHEMISTRYMODULE_H_
 
+#include "ChemistryDefs.hpp"
 #include "DataStructures/Field.hpp"
 #include "DataStructures/NamedVector.hpp"
 #include "ChemistryDefs.hpp"
 #include "Control/ControlModule.hpp"
 #include "Init/InitialList.hpp"
 #include "NameDouble.h"
+#include "PhreeqcRunner.hpp"
 #include "SurrogateModels/DHT_Wrapper.hpp"
 #include "SurrogateModels/Interpolation.hpp"
-#include "PhreeqcRunner.hpp"
 
 #include <array>
 #include <cstdint>
@@ -174,12 +175,6 @@ public:
    */
   auto GetMasterLoopTime() const { return this->send_recv_t; }
 
-  auto GetMasterCtrlLogicTime() const { return this->ctrl_t; }
-
-  auto GetMasterCtrlBcastTime() const { return this->bcast_ctrl_t; }
-
-  auto GetMasterRecvCtrlLogicTime() const { return this->recv_ctrl_t; }
-
   /**
    * **Master only** Collect and return all accumulated timings recorded by
    * workers to run Phreeqc simulation.
@@ -257,6 +252,8 @@ public:
 
   std::vector<int> ai_surrogate_validity_vector;
 
+  void setControlModule(poet::ControlModule *ctrl) { control_module = ctrl; }
+
 protected:
   void initializeDHT(uint32_t size_mb,
                      const NamedVector<std::uint32_t> &key_species,
@@ -274,7 +271,8 @@ protected:
     CHEM_DHT_SIGNIF_VEC,
     CHEM_DHT_SNAPS,
     CHEM_DHT_READ_FILE,
-    CHEM_IP,  // Control Flag
+    //CHEM_IP,   // Control flag
+    CHEM_CTRL, // Control flag
     CHEM_IP_ENABLE,
     CHEM_IP_MIN_ENTRIES,
     CHEM_IP_SIGNIF_VEC,
@@ -329,7 +327,7 @@ protected:
   void MasterSendPkgs(worker_list_t &w_list, workpointer_t &work_pointer,
                       workpointer_t &sur_pointer, int &pkg_to_send,
                       int &count_pkgs, int &free_workers, double dt,
-                      uint32_t iteration, uint32_t control_iteration,
+                      uint32_t iteration,
                       const std::vector<uint32_t> &wp_sizes_vector);
   void MasterRecvPkgs(worker_list_t &w_list, int &pkg_to_recv, bool to_send,
                       int &free_workers);
@@ -367,6 +365,10 @@ protected:
 
   void BCastStringVec(std::vector<std::string> &io);
 
+  int packResultsIntoBuffer(std::vector<double> &mpi_buffer, int base_count,
+                            const WorkPackage &wp,
+                            const WorkPackage &wp_control);
+
   int comm_size, comm_rank;
   MPI_Comm group_comm;
 
@@ -380,13 +382,12 @@ protected:
 
   poet::DHT_Wrapper *dht = nullptr;
 
-  bool dht_fill_during_rollback{false};
   bool interp_enabled{false};
   std::unique_ptr<poet::InterpolationModule> interp;
 
   bool ai_surrogate_enabled{false};
 
-  static constexpr uint32_t BUFFER_OFFSET = 6;
+  static constexpr uint32_t BUFFER_OFFSET = 5;
 
   inline void ChemBCast(void *buf, int count, MPI_Datatype datatype) const {
     MPI_Bcast(buf, count, datatype, 0, this->group_comm);
@@ -400,10 +401,6 @@ protected:
   double seq_t = 0.;
   double send_recv_t = 0.;
 
-  double ctrl_t = 0.;
-  double bcast_ctrl_t = 0.;
-  double recv_ctrl_t = 0.;
-
   std::array<double, 2> base_totals{0};
 
   bool print_progessbar{false};
@@ -422,9 +419,11 @@ protected:
 
   std::unique_ptr<PhreeqcRunner> pqc_runner;
 
-  std::unique_ptr<poet::ControlModule> ctrl_module;
+  poet::ControlModule *control_module = nullptr;
 
-  //std::vector<double> sur_shuffled;
+  bool control_enabled{false};
+
+  // std::vector<double> sur_shuffled;
 };
 } // namespace poet
 

src/Chemistry/MasterFunctions.cpp

@@ -235,7 +235,7 @@ inline void printProgressbar(int count_pkgs, int n_wp, int barWidth = 70) {
 inline void poet::ChemistryModule::MasterSendPkgs(
     worker_list_t &w_list, workpointer_t &work_pointer,
     workpointer_t &sur_pointer, int &pkg_to_send, int &count_pkgs,
-    int &free_workers, double dt, uint32_t iteration, uint32_t control_interval,
+    int &free_workers, double dt, uint32_t iteration,
     const std::vector<uint32_t> &wp_sizes_vector) {
   /* declare variables */
   int local_work_package_size;
@@ -276,8 +276,6 @@ inline void poet::ChemistryModule::MasterSendPkgs(
           std::accumulate(wp_sizes_vector.begin(),
                           std::next(wp_sizes_vector.begin(), count_pkgs), 0);
       send_buffer[end_of_wp + 4] = wp_start_index;
-      // whether this iteration is a control iteration
-      send_buffer[end_of_wp + 5] = control_interval;
 
       /* ATTENTION Worker p has rank p+1 */
       // MPI_Send(send_buffer, end_of_wp + BUFFER_OFFSET, MPI_DOUBLE, p + 1,
@@ -285,6 +283,17 @@ inline void poet::ChemistryModule::MasterSendPkgs(
       MPI_Send(send_buffer.data(), send_buffer.size(), MPI_DOUBLE, p + 1,
                LOOP_WORK, this->group_comm);
       
+            /* ---- DEBUG LOG (Sender side) ---- */
+      std::cout << "[DEBUG][rank=" << p+1
+                << "] sending WP " << (count_pkgs - 1)
+                << " to worker rank " << (p + 1)
+                << " | len=" << send_buffer.size()
+                << " | start index=" << wp_start_index
+                << " | second element=" << send_buffer[1]
+                << " | pkg size=" << local_work_package_size
+                << std::endl;
+      /* -------------------------------- */
+
       /* Mark that worker has work to do */
       w_list[p].has_work = 1;
       free_workers--;
@@ -301,8 +310,9 @@ inline void poet::ChemistryModule::MasterRecvPkgs(worker_list_t &w_list,
   int need_to_receive = 1;
   double idle_a, idle_b;
   int p, size;
-  double recv_a, recv_b;
+  std::vector<double> recv_buffer;
 
+  recv_buffer.reserve(wp_size * prop_count * 2);
   MPI_Status probe_status;
   // master_recv_a = MPI_Wtime();
   /* start to loop as long there are packages to recv and the need to receive
@@ -320,41 +330,48 @@ inline void poet::ChemistryModule::MasterRecvPkgs(worker_list_t &w_list,
       idle_b = MPI_Wtime();
       this->idle_t += idle_b - idle_a;
     }
-
+    if (!need_to_receive) {
+      continue;
+    }
     /* if need_to_receive was set to true above, so there is a message to
      * receive */
-    if (need_to_receive) {
+    p = probe_status.MPI_SOURCE;
-      p = probe_status.MPI_SOURCE;
+    bool handled = false;
-      if (probe_status.MPI_TAG == LOOP_WORK) {
-        MPI_Get_count(&probe_status, MPI_DOUBLE, &size);
-        MPI_Recv(w_list[p - 1].send_addr, size, MPI_DOUBLE, p, LOOP_WORK,
-                 this->group_comm, MPI_STATUS_IGNORE);
-        w_list[p - 1].has_work = 0;
-        pkg_to_recv -= 1;
-        free_workers++;
-      }
-      if (probe_status.MPI_TAG == LOOP_CTRL) {
-        recv_a = MPI_Wtime();
-        MPI_Get_count(&probe_status, MPI_DOUBLE, &size);
 
-        // layout of buffer is [phreeqc][surrogate]
+    switch (probe_status.MPI_TAG) {
-        std::vector<double> recv_buffer(size);
+    case LOOP_WORK: {
+      MPI_Get_count(&probe_status, MPI_DOUBLE, &size);
+      MPI_Recv(w_list[p - 1].send_addr, size, MPI_DOUBLE, p, LOOP_WORK,
+               this->group_comm, MPI_STATUS_IGNORE);
+      handled = true;
+      break;
+    }
+    case LOOP_CTRL: {
+      /* layout of buffer is [phreeqc][surrogate] */
+      MPI_Get_count(&probe_status, MPI_DOUBLE, &size);
+      recv_buffer.resize(size);
+      MPI_Recv(recv_buffer.data(), size, MPI_DOUBLE, p, LOOP_CTRL,
+               this->group_comm, MPI_STATUS_IGNORE);
 
-        MPI_Recv(recv_buffer.data(), size, MPI_DOUBLE, p, LOOP_CTRL,
+      int half = size / 2;
-                 this->group_comm, MPI_STATUS_IGNORE);
+      std::copy(recv_buffer.begin(), recv_buffer.begin() + half,
+                w_list[p - 1].send_addr);
 
-        std::copy(recv_buffer.begin(), recv_buffer.begin() + (size / 2),
+      std::copy(recv_buffer.begin() + (size / 2), recv_buffer.begin() + size,
-                  w_list[p - 1].send_addr);
+                w_list[p - 1].surrogate_addr);
 
-        std::copy(recv_buffer.begin() + (size / 2), recv_buffer.begin() + size,
+      handled = true;
-                  w_list[p - 1].surrogate_addr);
+      break;
-
+    }
-        w_list[p - 1].has_work = 0;
+    default: {
-        pkg_to_recv -= 1;
+      throw std::runtime_error("Master received unknown MPI tag: " +
-        free_workers++;
+                               std::to_string(probe_status.MPI_TAG));
-        recv_b = MPI_Wtime();
+    }
-        this->recv_ctrl_t += recv_b - recv_a;
+    }
-      }
+    if (handled) {
+      w_list[p - 1].has_work = 0;
+      pkg_to_recv -= 1;
+      free_workers++;
     }
   }
 }
@@ -408,10 +425,6 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
   int i_pkgs;
   int ftype;
 
-  double ctrl_a, ctrl_b;
-  double worker_ctrl_a, worker_ctrl_b;
-  double ctrl_bcast_a, ctrl_bcast_b;
-
   const std::vector<uint32_t> wp_sizes_vector =
       CalculateWPSizesVector(this->n_cells, this->wp_size);
 
@@ -425,15 +438,18 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
               MPI_INT);
   }
 
-  /* start time measurement of broadcasting interpolation status */
+  uint32_t control_flag = control_module->GetControlIntervalEnabled();
-  ctrl_bcast_a = MPI_Wtime();
+  if (control_flag) {
+    ftype = CHEM_CTRL;
+    PropagateFunctionType(ftype);
+    ChemBCast(&control_flag, 1, MPI_INT);
+  }
+
+  /*
   ftype = CHEM_IP;
   PropagateFunctionType(ftype);
   ctrl_module->BCastControlFlags();
-  /* end time measurement of broadcasting interpolation status */
+*/
-  ctrl_bcast_b = MPI_Wtime();
-  this->bcast_ctrl_t += ctrl_bcast_b - ctrl_bcast_a;
-
   ftype = CHEM_WORK_LOOP;
   PropagateFunctionType(ftype);
 
@@ -441,32 +457,23 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
 
   static uint32_t iteration = 0;
 
-  uint32_t control_logic_enabled =
-      ctrl_module->control_interval_enabled ? 1 : 0;
-
-  if (control_logic_enabled) {
-    ctrl_module->sur_shuffled.clear();
-    ctrl_module->sur_shuffled.reserve(this->n_cells * this->prop_count);
-  }
-
   /* start time measurement of sequential part */
   seq_a = MPI_Wtime();
 
   /* shuffle grid */
   // grid.shuffleAndExport(mpi_buffer);
-
   std::vector<double> mpi_buffer =
       shuffleField(chem_field.AsVector(), this->n_cells, this->prop_count,
                    wp_sizes_vector.size());
 
-  ctrl_module->sur_shuffled.resize(mpi_buffer.size());
+  std::vector<double> mpi_surr_buffer{mpi_buffer};
 
   /* setup local variables */
   pkg_to_send = wp_sizes_vector.size();
   pkg_to_recv = wp_sizes_vector.size();
 
   workpointer_t work_pointer = mpi_buffer.begin();
-  workpointer_t sur_pointer = ctrl_module->sur_shuffled.begin();
+  workpointer_t sur_pointer = mpi_surr_buffer.begin();
   worker_list_t worker_list(this->comm_size - 1);
 
   free_workers = this->comm_size - 1;
@@ -490,8 +497,7 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
     if (pkg_to_send > 0) {
       // send packages to all free workers ...
       MasterSendPkgs(worker_list, work_pointer, sur_pointer, pkg_to_send,
-                     i_pkgs, free_workers, dt, iteration, control_logic_enabled,
+                     i_pkgs, free_workers, dt, iteration, wp_sizes_vector);
-                     wp_sizes_vector);
     }
     // ... and try to receive them from workers who has finished their work
     MasterRecvPkgs(worker_list, pkg_to_recv, pkg_to_send > 0, free_workers);
@@ -516,22 +522,17 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
 
   /* do master stuff */
 
-  /* start time measurement of control logic */
+  if (control_flag) {
-  ctrl_a = MPI_Wtime();
+    std::cout << "[Master] Control logic enabled for this iteration."
-
+              << std::endl;
-  if (control_logic_enabled && !ctrl_module->rollback_enabled) {
+    std::vector<double> sur_unshuffled{mpi_surr_buffer};
-    std::cout << "[Master] Control logic enabled for this iteration." << std::endl;
+    unshuffleField(mpi_surr_buffer, this->n_cells, this->prop_count,
-    std::vector<double> sur_unshuffled{ctrl_module->sur_shuffled};
-    unshuffleField(ctrl_module->sur_shuffled, this->n_cells, this->prop_count,
                    wp_sizes_vector.size(), sur_unshuffled);
 
-    ctrl_module->computeSpeciesErrors(out_vec, sur_unshuffled, this->n_cells);
+    control_module->computeSpeciesErrors(out_vec, sur_unshuffled,
+                                         this->n_cells);
   }
 
-  /* end time measurement of control logic */
-  ctrl_b = MPI_Wtime();
-  this->ctrl_t += ctrl_b - ctrl_a;
-
   /* start time measurement of master chemistry */
   sim_e_chemistry = MPI_Wtime();
 

src/Control/ControlModule.cpp

@@ -4,15 +4,23 @@
 #include "IO/StatsIO.hpp"
 #include <cmath>
 
-bool poet::ControlModule::isControlIteration(uint32_t iter) {
+void poet::ControlModule::updateControlIteration(const uint32_t iter) {
+
+  global_iteration = iter;
+
+  if (control_interval == 0) {
+    control_interval_enabled = false;
+    return;
+  }
+
   control_interval_enabled = (iter % control_interval == 0);
   if (control_interval_enabled) {
-    MSG("[Control] Control interval triggered at iteration " +
+    MSG("[Control] Control interval enabled at iteration " +
         std::to_string(iter));
   }
-  return control_interval_enabled;
 }
 
+/*
 void poet::ControlModule::beginIteration() {
   if (rollback_enabled) {
     if (sur_disabled_counter > 0) {
@@ -23,19 +31,23 @@ void poet::ControlModule::beginIteration() {
     }
   }
 }
+*/
 
-void poet::ControlModule::endIteration(uint32_t iter) {
+void poet::ControlModule::endIteration(const uint32_t iter) {
+
+  if (!control_interval_enabled) {
+    return;
+  }
   /* Writing a checkpointing */
-  if (checkpoint_interval > 0 && iter % checkpoint_interval == 0) {
+  /* Control Logic*/
+  if (control_interval_enabled &&
+      checkpoint_interval > 0 /*&& !rollback_enabled*/) {
     MSG("Writing checkpoint of iteration " + std::to_string(iter));
     write_checkpoint(out_dir, "checkpoint" + std::to_string(iter) + ".hdf5",
                      {.field = chem->getField(), .iteration = iter});
-  }
+    writeStatsToCSV(error_history, species_names, out_dir, "stats_overview");
 
-  /* Control Logic*/
+    /*
-  if (control_interval_enabled && !rollback_enabled) {
-    writeStatsToCSV(error_history, species_names, out_dir,
-                    "stats_overview");
 
     if (triggerRollbackIfExceeded(*chem, *params, iter)) {
       rollback_enabled = true;
@@ -44,9 +56,12 @@ void poet::ControlModule::endIteration(uint32_t iter) {
       MSG("Interpolation disabled for the next " +
           std::to_string(control_interval) + ".");
     }
+
+    */
   }
 }
 
+/*
 void poet::ControlModule::BCastControlFlags() {
   int interp_flag = rollback_enabled ? 0 : 1;
   int dht_fill_flag = rollback_enabled ? 1 : 0;
@@ -54,6 +69,9 @@ void poet::ControlModule::BCastControlFlags() {
   chem->ChemBCast(&dht_fill_flag, 1, MPI_INT);
 }
 
+*/
+
+/*
 bool poet::ControlModule::triggerRollbackIfExceeded(ChemistryModule &chem,
                                                     RuntimeParameters &params,
                                                     uint32_t &iter) {
@@ -91,17 +109,20 @@ bool poet::ControlModule::triggerRollbackIfExceeded(ChemistryModule &chem,
     }
   }
   MSG("All species are within their MAPE and RRMSE thresholds.");
-  return false;
+  return
-}
 
+  false;
+}
+*/
 void poet::ControlModule::computeSpeciesErrors(
     const std::vector<double> &reference_values,
-    const std::vector<double> &surrogate_values, uint32_t size_per_prop) {
+    const std::vector<double> &surrogate_values, const uint32_t size_per_prop) {
 
-  SimulationErrorStats species_error_stats(species_count, params->global_iter,
+  SimulationErrorStats species_error_stats(this->species_names.size(),
-                                           rollback_counter);
+                                           global_iteration,
+                                           /*rollback_counter*/ 0);
 
-  for (uint32_t i = 0; i < species_count; ++i) {
+  for (uint32_t i = 0; i < this->species_names.size(); ++i) {
     double err_sum = 0.0;
     double sqr_err_sum = 0.0;
     uint32_t base_idx = i * size_per_prop;

src/Control/ControlModule.hpp

@@ -16,43 +16,24 @@ class ChemistryModule;
 class ControlModule {
 
 public:
-  ControlModule(RuntimeParameters *run_params, ChemistryModule *chem_module)
-      : params(run_params), chem(chem_module) {};
-
   /* Control configuration*/
-  std::vector<std::string> species_names;
-  uint32_t species_count = 0;
-  std::string out_dir;
 
-  bool rollback_enabled = false;
+  // std::uint32_t global_iter = 0;
-  bool control_interval_enabled = false;
+  // std::uint32_t sur_disabled_counter = 0;
+  // std::uint32_t rollback_counter = 0;
 
-  std::uint32_t global_iter = 0;
+  void updateControlIteration(const uint32_t iter);
-  std::uint32_t sur_disabled_counter = 0;
-  std::uint32_t rollback_counter = 0;
-  std::uint32_t checkpoint_interval = 0;
-  std::uint32_t control_interval = 0;
 
-  std::vector<double> mape_threshold;
+  auto GetGlobalIteration() const noexcept { return global_iteration; }
-  std::vector<double> rrmse_threshold;
 
-  double ctrl_t = 0.;
+  // void beginIteration();
-  double bcast_ctrl_t = 0.;
-  double recv_ctrl_t = 0.;
 
-  /* Buffer for shuffled surrogate data */
+  void endIteration(const uint32_t iter);
-  std::vector<double> sur_shuffled;
 
-  bool isControlIteration(uint32_t iter);
+ // void BCastControlFlags();
 
-  void beginIteration();
+  //bool triggerRollbackIfExceeded(ChemistryModule &chem,
-
+    //                             RuntimeParameters &params, uint32_t &iter);
-  void endIteration(uint32_t iter);
-
-  void BCastControlFlags();
-
-  bool triggerRollbackIfExceeded(ChemistryModule &chem,
-                                 RuntimeParameters &params, uint32_t &iter);
 
   struct SimulationErrorStats {
     std::vector<double> mape;
@@ -60,14 +41,14 @@ public:
     uint32_t iteration; // iterations in simulation after rollbacks
     uint32_t rollback_count;
 
-    SimulationErrorStats(size_t species_count, uint32_t iter, uint32_t counter)
+    SimulationErrorStats(uint32_t species_count, uint32_t iter, uint32_t counter)
         : mape(species_count, 0.0), rrmse(species_count, 0.0), iteration(iter),
           rollback_count(counter) {}
   };
 
-  static void computeSpeciesErrors(const std::vector<double> &reference_values,
+  void computeSpeciesErrors(const std::vector<double> &reference_values,
                                    const std::vector<double> &surrogate_values,
-                                   uint32_t size_per_prop);
+                                   const uint32_t size_per_prop);
 
   std::vector<SimulationErrorStats> error_history;
 
@@ -75,34 +56,53 @@ public:
     std::string out_dir;
     std::uint32_t checkpoint_interval;
     std::uint32_t control_interval;
-    std::uint32_t species_count;
-
     std::vector<std::string> species_names;
     std::vector<double> mape_threshold;
-    std::vector<double> rrmse_threshold;
   };
 
   void enableControlLogic(const ControlSetup &setup) {
-    out_dir = setup.out_dir;
+    this->out_dir = setup.out_dir;
-    checkpoint_interval = setup.checkpoint_interval;
+    this->checkpoint_interval = setup.checkpoint_interval;
-    control_interval = setup.control_interval;
+    this->control_interval = setup.control_interval;
-    species_count = setup.species_count;
+    this->species_names = setup.species_names;
-
+    this->mape_threshold = setup.mape_threshold;
-    species_names = setup.species_names;
-    mape_threshold = setup.mape_threshold;
-    rrmse_threshold = setup.rrmse_threshold;
   }
 
+  bool GetControlIntervalEnabled() const {
+    return this->control_interval_enabled;
+  }
+
+  auto GetControlInterval() const { return this->control_interval; }
+
+  std::vector<double> GetMapeThreshold() const { return this->mape_threshold; }
+
   /* Profiling getters */
-  auto GetMasterCtrlLogicTime() const { return this->ctrl_t; }
+  auto GetMasterCtrlLogicTime() const { return this->ctrl_time; }
 
-  auto GetMasterCtrlBcastTime() const { return this->bcast_ctrl_t; }
+  auto GetMasterCtrlBcastTime() const { return this->bcast_ctrl_time; }
 
-  auto GetMasterRecvCtrlLogicTime() const { return this->recv_ctrl_t; }
+  auto GetMasterRecvCtrlLogicTime() const { return this->recv_ctrl_time; }
 
 private:
-  RuntimeParameters *params;
+  bool rollback_enabled = false;
-  ChemistryModule *chem;
+  bool control_interval_enabled = false;
+
+  poet::ChemistryModule *chem = nullptr;
+
+  std::uint32_t checkpoint_interval = 0;
+  std::uint32_t control_interval = 0;
+  std::uint32_t global_iteration = 0;
+  std::vector<double> mape_threshold;
+
+  std::vector<std::string> species_names;
+  std::string out_dir;
+
+  double ctrl_time = 0.0;
+  double bcast_ctrl_time = 0.0;
+  double recv_ctrl_time = 0.0;
+
+  /* Buffer for shuffled surrogate data */
+  std::vector<double> sur_shuffled;
 };
 
 } // namespace poet

src/poet.cpp

@@ -25,7 +25,7 @@
 #include "Base/RInsidePOET.hpp"
 #include "CLI/CLI.hpp"
 #include "Chemistry/ChemistryModule.hpp"
-#include "Control/ControlManager.hpp"
+#include "Control/ControlModule.hpp"
 #include "DataStructures/Field.hpp"
 #include "Init/InitialList.hpp"
 #include "Transport/DiffusionModule.hpp"
@@ -255,8 +255,6 @@ int parseInitValues(int argc, char **argv, RuntimeParameters &params) {
         Rcpp::as<uint32_t>(global_rt_setup->operator[]("checkpoint_interval"));
     params.mape_threshold = Rcpp::as<std::vector<double>>(
         global_rt_setup->operator[]("mape_threshold"));
-    params.rrmse_threshold = Rcpp::as<std::vector<double>>(
-        global_rt_setup->operator[]("rrmse_threshold"));
   } catch (const std::exception &e) {
     ERRMSG("Error while parsing R scripts: " + std::string(e.what()));
     return ParseRet::PARSER_ERROR;
@@ -300,7 +298,6 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
   /* SIMULATION LOOP */
 
   double dSimTime{0};
-  double chkTime = 0.0;
 
   for (uint32_t iter = 1; iter < maxiter + 1; iter++) {
     // Rollback countdowm
@@ -315,10 +312,10 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
       }
     }
       */
-    control.beginIteration(iter);
+    //control.beginIteration(iter);
 
     // params.global_iter = iter;
-    control.isControlIteration(iter);
+    control.updateControlIteration(iter);
     // params.control_interval_enabled = (iter % params.control_interval == 0);
 
     double start_t = MPI_Wtime();
@@ -431,8 +428,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
     MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
         std::to_string(maxiter));
 
-    double chk_start = MPI_Wtime();
+    control.endIteration(iter);
-    control.endIteration(iter)
         /*
         if (iter % params.checkpoint_interval == 0) {
           MSG("Writing checkpoint of iteration " + std::to_string(iter));
@@ -457,8 +453,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
 
         */
 
-        double chk_end = MPI_Wtime();
+        
-    chkTime += chk_end - chk_start;
 
     // MSG();
   } // END SIMULATION LOOP
@@ -476,13 +471,14 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
   Rcpp::List diffusion_profiling;
   diffusion_profiling["simtime"] = diffusion.getTransportTime();
 
-  Rcpp::List ctrl_profiling;
+  /*Rcpp::List ctrl_profiling;
   ctrl_profiling["checkpointing_time"] = chkTime;
   ctrl_profiling["ctrl_logic_master"] = chem.GetMasterCtrlLogicTime();
   ctrl_profiling["bcast_ctrl_logic_master"] = chem.GetMasterCtrlBcastTime();
   ctrl_profiling["recv_ctrl_logic_maser"] = chem.GetMasterRecvCtrlLogicTime();
   ctrl_profiling["ctrl_logic_worker"] =
       Rcpp::wrap(chem.GetWorkerControlTimings());
+      */
 
   if (params.use_dht) {
     chem_profiling["dht_hits"] = Rcpp::wrap(chem.GetWorkerDHTHits());
@@ -510,7 +506,7 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, RuntimeParameters &params,
   profiling["simtime"] = dSimTime;
   profiling["chemistry"] = chem_profiling;
   profiling["diffusion"] = diffusion_profiling;
-  profiling["ctrl_logic"] = ctrl_profiling;
+  //profiling["ctrl_logic"] = ctrl_profiling;
 
   chem.MasterLoopBreak();
 
@@ -652,7 +648,10 @@ int main(int argc, char *argv[]) {
 
     ChemistryModule chemistry(run_params.work_package_size,
                               init_list.getChemistryInit(), MPI_COMM_WORLD);
-    ControlModule control(&run_params, &chemistry);
+    
+    ControlModule control;
+
+    chemistry.setControlModule(&control);
 
     const ChemistryModule::SurrogateSetup surr_setup = {
         getSpeciesNames(init_list.getInitialGrid(), 0, MPI_COMM_WORLD),
@@ -674,14 +673,11 @@ int main(int argc, char *argv[]) {
         run_params.out_dir, // added
         run_params.checkpoint_interval,
         run_params.control_interval,
-        run_params.species_count,
+        getSpeciesNames(init_list.getInitialGrid(), 0, MPI_COMM_WORLD),
-        run_params.species_names,
+        run_params.mape_threshold};
-        run_params.mape_threshold,
-        run_params.rrmse_threshold};
 
     control.enableControlLogic(ctrl_setup);
 
-
     if (MY_RANK > 0) {
       chemistry.WorkerLoop();
     } else {
@@ -725,7 +721,7 @@ int main(int argc, char *argv[]) {
 
       chemistry.masterSetField(init_list.getInitialGrid());
 
-      Rcpp::List profiling = RunMasterLoop(R, run_params, diffusion, chemistry);
+      Rcpp::List profiling = RunMasterLoop(R, run_params, diffusion, chemistry, control);
 
       MSG("finished simulation loop");
 

src/poet.hpp.in

@@ -51,15 +51,9 @@ struct RuntimeParameters {
 
   bool print_progress = false;
 
-  bool rollback_enabled = false;
-  bool control_interval_enabled = false;
-  std::uint32_t global_iter = 0;
-  std::uint32_t sur_disabled_counter = 0;
-  std::uint32_t rollback_counter = 0;
   std::uint32_t checkpoint_interval = 0;
   std::uint32_t control_interval = 0;
   std::vector<double> mape_threshold;
-  std::vector<double> rrmse_threshold;
 
   static constexpr std::uint32_t WORK_PACKAGE_SIZE_DEFAULT = 32;
   std::uint32_t work_package_size = WORK_PACKAGE_SIZE_DEFAULT;