Chemistry solver update

CMakeLists.txt

@@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.18.4)
 include(config/petscCompilers.cmake)
 
 # Set the project details
-project(ablateLibrary VERSION 0.12.34)
+project(ablateLibrary VERSION 0.12.35)
 
 # Load the Required 3rd Party Libaries
 pkg_check_modules(PETSc REQUIRED IMPORTED_TARGET GLOBAL PETSc)

src/eos/zerork/sourceCalculatorZeroRK.cpp

@@ -246,33 +246,42 @@ void ablate::eos::zerorkeos::SourceCalculator::ComputeSource(const ablate::domai
     flag = zerork_reactor_solve(1, time, dt, nReactorsEval, &reactorTEval[0], &reactorPEval[0], &reactorMassFracEval[0], zrm_handle);
 
     if (flag != ZERORK_STATUS_SUCCESS) {
-        std::cout << "Integration failed 0 source terms are used for rank "
+        std::cout << "Integration failed on some of the ranks, even after reducing tolerances in ZeroRK."
                   << "\n";
-        if (chemistryConstraints.errorhandle == 0) {
-            std::cout << "The simulation continues with 0 chemical source for the failing cells."
-                      << "\n";
-        } else if (chemistryConstraints.errorhandle == 1) {
+        if (chemistryConstraints.errorhandle == 1) {
             int ii = 0;
             // For now try to manually decrease the tolerances and recalculate every rank!
-            // Zerork in the future will have the ability to reintegrate only the failed ranks
+            // Zerork already reduced the tolerances
+            while (flag != ZERORK_STATUS_SUCCESS) {
+                ++ii;
+                std::cout << "Manually tightening tolerances further."
+                          << "\n";
+                zerork_reactor_set_double_option(
+                    "abs_tol", chemistryConstraints.absTolerance * pow(chemistryConstraints.cvode_retry_absolute_tolerance_adjustment, ii * chemistryConstraints.cvode_num_retries), zrm_handle);
+                flag = zerork_reactor_solve(2, time, dt, nReactorsEval, &reactorTEval[0], &reactorPEval[0], &reactorMassFracEval[0], zrm_handle);
+                // Try tightening the tolerances
+                if (ii == 2) {
+                    std::cout << "At this point the tolerances are probably too tight."
+                              << "\n"
+                              << "Consider dumping the state, by setting dumpfailed = 1 in the input file and try to understand why is it failing."
+                              << "\n";
+                    break;
+                }
+            }
+            // Integration error usually only occur for certain specific states, which will hopefully be advected away for the next step...
+            // Resetting the tolerances to the original inputs
+            zerork_reactor_set_double_option("abs_tol", chemistryConstraints.absTolerance, zrm_handle);
+            zerork_reactor_set_double_option("rel_tol", chemistryConstraints.relTolerance, zrm_handle);
+        }
+        if (chemistryConstraints.errorhandle == 2) {
             try {
-                while (flag != ZERORK_STATUS_SUCCESS) {
-                    ++ii;
-                    std::cout << "Tightening tolerances."
+                // For errorhandle 2 stop the simualtion
+                if (flag != ZERORK_STATUS_SUCCESS) {
+                    std::cout << "Warning: Could not integrate chemistry after reducing the tolerances multiple times."
+                              << "\n";
+                    std::cout << "Option 2 was selected for error handling, the simulations exits now. "
                               << "\n";
-                    zerork_reactor_set_double_option("abs_tol", chemistryConstraints.absTolerance * pow(0.01, ii), zrm_handle);
-                    flag = zerork_reactor_solve(2, time, dt, nReactorsEval, &reactorTEval[0], &reactorPEval[0], &reactorMassFracEval[0], zrm_handle);
-                    // If tigethening the
-                    if (ii == 5) {
-                        break;
-                    }
-                    if (flag != ZERORK_STATUS_SUCCESS) {
-                        std::cout << "Warning: Could not integrate chemistry after reducing the tolerances multiple times."
-                                  << "\n";
-                        std::cout << "Consider reducing the timestep or using steplimiter option "
-                                  << "\n";
-                        throw std::runtime_error("ablate::eos::zerorkEOS::Computesource zerork couldn't integrate the simulation.");
-                    }
+                    throw std::runtime_error("ablate::eos::zerorkEOS::Computesource zerork couldn't integrate the simulation.");
                 }
             } catch (const runtime_error& e) {
                 exit(1);
@@ -393,4 +402,4 @@ std::istream& ablate::eos::zerorkeos::operator>>(std::istream& is, ablate::eos::
             " Default is Contstant volume");
     }
     return is;
-}
+}

src/eos/zerork/sourceCalculatorZeroRK.hpp

@@ -24,8 +24,8 @@ class SourceCalculator : public ChemistryModel::SourceCalculator, private utilit
 
     //! hold a struct that can be used for chemistry constraints
     struct ChemistryConstraints {
-        double relTolerance = 1.0E-6;
-        double absTolerance = 1.0E-10;
+        double relTolerance = 1.0E-8;
+        double absTolerance = 1.0E-12;
 
         // set the limiter on chemical rates of progress,
         // for 1D flames set it to a value btw 1e18 and 1e20,
@@ -39,7 +39,7 @@ class SourceCalculator : public ChemistryModel::SourceCalculator, private utilit
         int verbose = 0;
 
         // load balancing
-        int loadBalance = 1;
+        int loadBalance = 2;  // default to time based load balancing
 
         // load balancing
         int gpu = 0;
@@ -136,4 +136,4 @@ std::istream& operator>>(std::istream& is, SourceCalculator::ReactorType& v);
 
 }  // namespace ablate::eos::zerorkeos
 
-#endif  // ABLATELIBRARY_BATCHSOURCE_HPP
+#endif  // ABLATELIBRARY_BATCHSOURCE_HPP