cadet · jbreue16 · Aug 28, 2025
diff --git a/src/libcadet/SimulatorImpl.cpp b/src/libcadet/SimulatorImpl.cpp
@@ -1460,7 +1460,7 @@ namespace cadet
 		if (paramProvider.exists("USE_MODIFIED_NEWTON"))
 			_modifiedNewton = paramProvider.getBool("USE_MODIFIED_NEWTON");
 		else
-			_modifiedNewton = false;
+			_modifiedNewton = true;
 
 		_absTol.clear();
 		if (paramProvider.isArray("ABSTOL"))

diff --git a/test/ColumnTests.cpp b/test/ColumnTests.cpp
@@ -436,6 +436,7 @@ namespace column
 		//setupJson["solver"]["NTHREADS"] = pp.getInt("NTHREADS");
 		nlohmann::json timeIntegrator;
 		pp.pushScope("time_integrator");
+		timeIntegrator["USE_MODIFIED_NEWTON"] = (copy && pp.exists("USE_MODIFIED_NEWTON")) ? pp.getBool("USE_MODIFIED_NEWTON") : true;
 		timeIntegrator["ABSTOL"] = copy ? pp.getDouble("ABSTOL") : 1e-8;
 		timeIntegrator["ALGTOL"] = copy ? pp.getDouble("ALGTOL") : 1e-8;
 		timeIntegrator["RELTOL"] = copy ? pp.getDouble("RELTOL") : 1e-6;

diff --git a/test/data/model_COL2D_DPF_1comp.json b/test/data/model_COL2D_DPF_1comp.json
@@ -1677,7 +1677,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_GRM3Zone_dynLin_1Comp_benchmark1.json b/test/data/model_COL2D_GRM3Zone_dynLin_1Comp_benchmark1.json
@@ -1859,7 +1859,7 @@
             "INIT_STEP_SIZE": 1e-06,
             "MAX_STEPS": 1000000,
             "RELTOL": 1e-08,
-            "USE_MODIFIED_NEWTON": 0
+            "USE_MODIFIED_NEWTON": 1
         }
     }
 }
diff --git a/test/data/model_COL2D_GRM3Zone_dynSMA_4Comp_benchmark1.json b/test/data/model_COL2D_GRM3Zone_dynSMA_4Comp_benchmark1.json
@@ -2119,7 +2119,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-08,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_GRM_2parType_1comp.json b/test/data/model_COL2D_GRM_2parType_1comp.json
@@ -1733,7 +1733,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_GRM_dynLin_2comp.json b/test/data/model_COL2D_GRM_dynLin_2comp.json
@@ -1723,7 +1723,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_GRM_linBnd_1comp.json b/test/data/model_COL2D_GRM_linBnd_1comp.json
@@ -1675,7 +1675,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_GRMsd3Zone2ParType_dynLin_1Comp_benchmark1.json b/test/data/model_COL2D_GRMsd3Zone2ParType_dynLin_1Comp_benchmark1.json
@@ -1874,7 +1874,7 @@
             "INIT_STEP_SIZE": 1e-06,
             "MAX_STEPS": 1000000,
             "RELTOL": 1e-06,
-            "USE_MODIFIED_NEWTON": 0
+            "USE_MODIFIED_NEWTON": 1
         }
     }
 }
diff --git a/test/data/model_COL2D_GRMsd3Zone_dynLin_1Comp_benchmark1.json b/test/data/model_COL2D_GRMsd3Zone_dynLin_1Comp_benchmark1.json
@@ -1860,7 +1860,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-08,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_GRMsd3Zone_dynLin_1Comp_benchmark2.json b/test/data/model_COL2D_GRMsd3Zone_dynLin_1Comp_benchmark2.json
@@ -1860,7 +1860,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-08,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_LRMP3Zone_dynLin_1Comp_benchmark1.json b/test/data/model_COL2D_LRMP3Zone_dynLin_1Comp_benchmark1.json
@@ -1857,7 +1857,7 @@
             "INIT_STEP_SIZE": 1e-06,
             "MAX_STEPS": 1000000,
             "RELTOL": 1e-08,
-            "USE_MODIFIED_NEWTON": 0
+            "USE_MODIFIED_NEWTON": 1
         }
     }
 }
diff --git a/test/data/model_COL2D_LRMP_2parType_1comp.json b/test/data/model_COL2D_LRMP_2parType_1comp.json
@@ -1718,7 +1718,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_LRMP_dynLin_2comp.json b/test/data/model_COL2D_LRMP_dynLin_2comp.json
@@ -1714,7 +1714,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_COL2D_LRMP_linBnd_1comp.json b/test/data/model_COL2D_LRMP_linBnd_1comp.json
@@ -1666,7 +1666,7 @@
       "INIT_STEP_SIZE": 1e-06,
       "MAX_STEPS": 1000000,
       "RELTOL": 1e-06,
-      "USE_MODIFIED_NEWTON": 0
+      "USE_MODIFIED_NEWTON": 1
     }
   }
 }
diff --git a/test/data/model_CSTR_reacMAL_2comp_sensbenchmark1.json b/test/data/model_CSTR_reacMAL_2comp_sensbenchmark1.json
@@ -1125,12 +1125,13 @@
                 10.0
             ]
         },
-        "time_integrator": {
-            "ABSTOL": 1e-06,
-            "ALGTOL": 1e-10,
-            "INIT_STEP_SIZE": 1e-06,
-            "MAX_STEPS": 1000000,
-            "RELTOL": 1e-06
-        }
+      "time_integrator": {
+        "USE_MODIFIED_NEWTON": 0,
+        "ABSTOL": 1e-06,
+        "ALGTOL": 1e-10,
+        "INIT_STEP_SIZE": 1e-06,
+        "MAX_STEPS": 1000000,
+        "RELTOL": 1e-06
+      }
     }
 }
diff --git a/test/data/ref_CSTR_reacMAL_2comp_sensbenchmark1.h5 b/test/data/ref_CSTR_reacMAL_2comp_sensbenchmark1.h5
diff --git a/test/data/ref_GRM_dynLin_1comp_sensbenchmark1_FV_Z1024parZ128.h5 b/test/data/ref_GRM_dynLin_1comp_sensbenchmark1_FV_Z1024parZ128.h5
diff --git a/test/data/ref_GRM_dynLin_1comp_sensbenchmark1_FV_Z32parZ4.h5 b/test/data/ref_GRM_dynLin_1comp_sensbenchmark1_FV_Z32parZ4.h5
diff --git a/test/data/ref_GRM_dynLin_1comp_sensbenchmark1_cDG_P3Z8_GSM_parP3parZ1.h5 b/test/data/ref_GRM_dynLin_1comp_sensbenchmark1_cDG_P3Z8_GSM_parP3parZ1.h5
diff --git a/test/data/ref_GRM_dynLin_1comp_sensbenchmark2_FV_Z32parZ4.h5 b/test/data/ref_GRM_dynLin_1comp_sensbenchmark2_FV_Z32parZ4.h5
diff --git a/test/data/ref_GRM_dynLin_1comp_sensbenchmark2_cDG_P3Z8_GSM_parP3parZ1.h5 b/test/data/ref_GRM_dynLin_1comp_sensbenchmark2_cDG_P3Z8_GSM_parP3parZ1.h5
diff --git a/test/data/ref_GRM_reqSMA_4comp_sensbenchmark1_FV_Z16parZ2.h5 b/test/data/ref_GRM_reqSMA_4comp_sensbenchmark1_FV_Z16parZ2.h5
diff --git a/test/data/ref_GRM_reqSMA_4comp_sensbenchmark1_FV_Z512parZ64.h5 b/test/data/ref_GRM_reqSMA_4comp_sensbenchmark1_FV_Z512parZ64.h5
diff --git a/test/data/ref_GRM_reqSMA_4comp_sensbenchmark1_cDG_P3Z8_GSM_parP3parZ1.h5 b/test/data/ref_GRM_reqSMA_4comp_sensbenchmark1_cDG_P3Z8_GSM_parP3parZ1.h5
diff --git a/test/data/ref_GRMparType2_dynLin_2comp_sensbenchmark1_FV_Z16parZ8.h5 b/test/data/ref_GRMparType2_dynLin_2comp_sensbenchmark1_FV_Z16parZ8.h5
diff --git a/test/data/ref_GRMparType2_dynLin_2comp_sensbenchmark1_cDG_P3Z4_DGexInt_parP3parZ2.h5 b/test/data/ref_GRMparType2_dynLin_2comp_sensbenchmark1_cDG_P3Z4_DGexInt_parP3parZ2.h5
diff --git a/test/data/ref_LRMP_dynLin_1comp_sensbenchmark1_FV_Z32.h5 b/test/data/ref_LRMP_dynLin_1comp_sensbenchmark1_FV_Z32.h5
diff --git a/test/data/ref_LRMP_dynLin_1comp_sensbenchmark1_FV_Z32768.h5 b/test/data/ref_LRMP_dynLin_1comp_sensbenchmark1_FV_Z32768.h5
diff --git a/test/data/ref_LRMP_reqSMA_4comp_sensbenchmark1_DG_P3Z8.h5 b/test/data/ref_LRMP_reqSMA_4comp_sensbenchmark1_DG_P3Z8.h5
diff --git a/test/data/ref_LRMP_reqSMA_4comp_sensbenchmark1_FV_Z2048.h5 b/test/data/ref_LRMP_reqSMA_4comp_sensbenchmark1_FV_Z2048.h5
diff --git a/test/data/ref_LRMP_reqSMA_4comp_sensbenchmark1_FV_Z32.h5 b/test/data/ref_LRMP_reqSMA_4comp_sensbenchmark1_FV_Z32.h5
diff --git a/test/data/ref_LRM_dynLin_1comp_benchmark2_FV_Z357.h5 b/test/data/ref_LRM_dynLin_1comp_benchmark2_FV_Z357.h5
diff --git a/test/data/ref_LRM_dynLin_1comp_sensbenchmark1_FV_Z131072.h5 b/test/data/ref_LRM_dynLin_1comp_sensbenchmark1_FV_Z131072.h5
diff --git a/test/data/ref_LRM_dynLin_1comp_sensbenchmark1_FV_Z32.h5 b/test/data/ref_LRM_dynLin_1comp_sensbenchmark1_FV_Z32.h5
diff --git a/test/data/ref_LRM_noBnd_1comp_MCTbenchmark_FV_Z256.h5 b/test/data/ref_LRM_noBnd_1comp_MCTbenchmark_FV_Z256.h5
diff --git a/test/data/ref_LRM_reqSMA_4comp_sensbenchmark1_DG_P3Z8.h5 b/test/data/ref_LRM_reqSMA_4comp_sensbenchmark1_DG_P3Z8.h5
diff --git a/test/data/ref_LRM_reqSMA_4comp_sensbenchmark1_FV_Z32.h5 b/test/data/ref_LRM_reqSMA_4comp_sensbenchmark1_FV_Z32.h5
diff --git a/test/data/ref_LRM_reqSMA_4comp_sensbenchmark1_FV_Z4096.h5 b/test/data/ref_LRM_reqSMA_4comp_sensbenchmark1_FV_Z4096.h5
diff --git a/test/data/ref_MCT1ch_noEx_reac_benchmark1_FV_Z256.h5 b/test/data/ref_MCT1ch_noEx_reac_benchmark1_FV_Z256.h5
diff --git a/test/data/ref_MCT2ch_oneWayEx_reac_benchmark1_FV_Z256.h5 b/test/data/ref_MCT2ch_oneWayEx_reac_benchmark1_FV_Z256.h5
diff --git a/test/data/ref_MCT3ch_twoWayExc_reac_benchmark1_FV_Z256.h5 b/test/data/ref_MCT3ch_twoWayExc_reac_benchmark1_FV_Z256.h5
diff --git a/test/data/ref_cry_CSTR_PBM_Agg_Frag_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_Agg_Frag_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_PBM_growthSizeDep_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_growthSizeDep_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_PBM_growth_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_growth_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_PBM_primaryNucleationAndGrowth_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_primaryNucleationAndGrowth_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_PBM_primaryNucleationGrowthGrowthRateDispersion_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_primaryNucleationGrowthGrowthRateDispersion_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_PBM_primarySecondaryNucleationAndGrowth_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_primarySecondaryNucleationAndGrowth_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_PBM_primarySecondaryNucleationGrowth_benchmark1.h5 b/test/data/ref_cry_CSTR_PBM_primarySecondaryNucleationGrowth_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_aggFrag_benchmark1.h5 b/test/data/ref_cry_CSTR_aggFrag_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_aggregation_benchmark1.h5 b/test/data/ref_cry_CSTR_aggregation_benchmark1.h5
diff --git a/test/data/ref_cry_CSTR_fragmentation_benchmark1.h5 b/test/data/ref_cry_CSTR_fragmentation_benchmark1.h5
diff --git a/test/data/ref_cry_DPFR_PBM_aggregation_benchmark1.h5 b/test/data/ref_cry_DPFR_PBM_aggregation_benchmark1.h5
diff --git a/test/data/ref_cry_DPFR_PBM_primarySecondaryNucleationGrowth_benchmark1.h5 b/test/data/ref_cry_DPFR_PBM_primarySecondaryNucleationGrowth_benchmark1.h5
diff --git a/test/data/ref_radGRM_dynLin_1comp_sensbenchmark1_FV_Z32parZ4.h5 b/test/data/ref_radGRM_dynLin_1comp_sensbenchmark1_FV_Z32parZ4.h5
diff --git a/test/data/ref_radLRMP_dynLin_1comp_sensbenchmark1_FV_Z32.h5 b/test/data/ref_radLRMP_dynLin_1comp_sensbenchmark1_FV_Z32.h5
diff --git a/test/data/ref_radLRM_dynLin_1comp_sensbenchmark1_FV_Z32.h5 b/test/data/ref_radLRM_dynLin_1comp_sensbenchmark1_FV_Z32.h5