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rwest/gist:786699

Created January 19, 2011 19:37
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diff --git a/run/RMG.log b/run/RMG.log
index 154ee3d..196b6cb 100644
--- a/run/RMG.log
+++ b/run/RMG.log
@@ -5,7 +5,7 @@
# #
# #
# This java code was compiled by ant at: #
-# 2011-01-19T13:45:21
+# 2011-01-19T13:52:03
# The git repository was on the branch: #
# master
# And at the commit with the hash: #
@@ -51,7 +51,7 @@
# #
######################################################################
-Current local time is: 2011-01-19T13:45:34
+Current local time is: 2011-01-19T13:52:08
----------------------------------------------------------------------
User input:
----------------------------------------------------------------------
@@ -626,7 +626,7 @@ Reacting HXD13(1) with the core: Alkene_to_1,2-birad
Created new species: C6H10JJ(31)
Created new reaction: HXD13(1) --> C6H10JJ(31)
Memory used: 85000192
-Free memory: 51713568
+Free memory: 51711280
Reacting CH4(2) with the core: Cyclic_Ether_Formation
Reacting CH4(2) with the core: OH+CyclicEther_Form_Alkyl-hydroperoxyl
Reacting CH4(2) with the core: intra_OH_migration
@@ -669,7 +669,7 @@ Reacting CH4(2) with the core: Ring_Open_Endo_Cycli_Radical
Reacting CH4(2) with the core: 1,2-Birad_to_alkene
Reacting CH4(2) with the core: Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 46127776
+Free memory: 46125896
Reacting H2(3) with the core: Cyclic_Ether_Formation
Reacting H2(3) with the core: OH+CyclicEther_Form_Alkyl-hydroperoxyl
Reacting H2(3) with the core: intra_OH_migration
@@ -712,7 +712,7 @@ Reacting H2(3) with the core: Ring_Open_Endo_Cycli_Radical
Reacting H2(3) with the core: 1,2-Birad_to_alkene
Reacting H2(3) with the core: Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 44382224
+Free memory: 44380384
Generating pressure dependent network for HXD13(1): Cyclic_Ether_Formation
Generating pressure dependent network for HXD13(1): intra_OH_migration
Generating pressure dependent network for HXD13(1): Beta_Scission
@@ -738,7 +738,7 @@ Generating pressure dependent network for HXD13(1): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for HXD13(1): 1,2-Birad_to_alkene
Generating pressure dependent network for HXD13(1): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 47651696
+Free memory: 47211728
Generating pressure dependent network for CH4(2): Cyclic_Ether_Formation
Generating pressure dependent network for CH4(2): intra_OH_migration
Generating pressure dependent network for CH4(2): Beta_Scission
@@ -764,7 +764,7 @@ Generating pressure dependent network for CH4(2): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for CH4(2): 1,2-Birad_to_alkene
Generating pressure dependent network for CH4(2): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 43462552
+Free memory: 43022936
Generating pressure dependent network for H2(3): Cyclic_Ether_Formation
Generating pressure dependent network for H2(3): intra_OH_migration
Generating pressure dependent network for H2(3): Beta_Scission
@@ -790,7 +790,7 @@ Generating pressure dependent network for H2(3): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for H2(3): 1,2-Birad_to_alkene
Generating pressure dependent network for H2(3): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 43113496
+Free memory: 42673880
Solving PDepNetwork #1 (HXD13)
Reading frequency database from /Users/rwest/XCodeProjects/RMGjava/databases/RMG_database/frequencies_groups/
@@ -830,8 +830,8 @@ PDepNetwork #12 (CH4) solved: 1 included and 0 nonincluded net reactions.
Enlarging reaction model
Time: 0.0SEC
Rmin: 0.0
-Unreacted species CH3J has highest flux: 1.9364788483450125E-5
-Network 1 has highest leak flux: 3.2916447197426608E-9
+Unreacted species CH3J has highest flux: 1.9363201615228928E-5
+Network 1 has highest leak flux: 3.2916194042823348E-9
Add a new reacted Species: CH3J(14)
Species 14 Name: CH3J
@@ -903,14 +903,14 @@ Reacting CH3J(14) with the core: Ring_Open_Endo_Cycli_Radical
Reacting CH3J(14) with the core: 1,2-Birad_to_alkene
Reacting CH3J(14) with the core: Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 39507592
+Free memory: 39515168
Enlarging reaction model
Time: 0.0SEC
Rmin: 0.0
-Unreacted species C5H7J has highest flux: 1.9362663285980663E-5
-Network 1 has highest leak flux: 3.2916447197426608E-9
+Unreacted species C5H7J has highest flux: 1.9361068256296116E-5
+Network 1 has highest leak flux: 3.2916194042823348E-9
Add a new reacted Species: C5H7J(13)
Species 13 Name: C5H7J
@@ -1124,20 +1124,20 @@ Reacting C5H7J(13) with the core: Retro_Diels_Alder_Addition
Reacting C5H7J(13) with the core: intra_H_migration
Created new species: C5H7J(84)
Created new reaction: C5H7J(13) --> C5H7J(84)
-Created new species: C5H7J(85)
Created new reaction: C5H7J(84) --> C5H7J(13)
+Created new species: C5H7J(85)
Created new species: C5H7J(86)
Created new species: C5H7J(87)
-Created new reaction: C5H7J(13) --> C5H7J(85)
-Created new reaction: C5H7J(85) --> C5H7J(13)
Created new reaction: C5H7J(13) --> C5H7J(86)
Created new reaction: C5H7J(86) --> C5H7J(13)
+Created new reaction: C5H7J(13) --> C5H7J(85)
+Created new reaction: C5H7J(85) --> C5H7J(13)
Created new reaction: C5H7J(13) --> C5H7J(87)
Created new reaction: C5H7J(87) --> C5H7J(13)
Created new species: C5H7J(88)
Created new reaction: C5H7J(13) --> C5H7J(88)
-Created new species: C5H7J(89)
Created new reaction: C5H7J(88) --> C5H7J(13)
+Created new species: C5H7J(89)
Created new reaction: C5H7J(13) --> C5H7J(89)
Created new reaction: C5H7J(89) --> C5H7J(13)
Reacting C5H7J(13) with the core: HO2_Elimination_from_PeroxyRadical
@@ -1162,7 +1162,7 @@ Reacting C5H7J(13) with the core: Alkene_to_1,2-birad
Created new species: C5H7JJJ(93)
Created new reaction: C5H7J(13) --> C5H7JJJ(93)
Memory used: 85000192
-Free memory: 38582352
+Free memory: 36802112
Generating pressure dependent network for C5H7J(13): Cyclic_Ether_Formation
Generating pressure dependent network for C5H7J(13): intra_OH_migration
Generating pressure dependent network for C5H7J(13): Beta_Scission
@@ -1188,21 +1188,21 @@ Generating pressure dependent network for C5H7J(13): Ring_Open_Endo_Cycli_Radica
Generating pressure dependent network for C5H7J(13): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H7J(13): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 41084544
+Free memory: 39706128
Solving PDepNetwork #36 (C5H7J)
PDepNetwork #36 (C5H7J) solved: 15 included and 60 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 62 exceeded the model enlargement criterion.
-ODE solver integrated to 9.400068405608514E-6 sec.
-After ODE: from 0.0 SEC to 9.400068405608514E-6SEC
+ODE solver integrated to 9.400842777030871E-6 sec.
+After ODE: from 0.0 SEC to 9.400842777030871E-6SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.985633E-09 -1.879838E-05
- 2 CH4 9.388689E-07 -1.953731E-06
- 3 H2 1.408303E-07 -2.930596E-07
- 14 CH3J 1.793049E-10 1.878555E-05
- 13 C5H7J 1.793049E-10 1.878555E-05
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.630242049966344E-5
+ 1 HXD13 5.985633E-09 -1.879683E-05
+ 2 CH4 9.388689E-07 -1.953570E-06
+ 3 H2 1.408303E-07 -2.930354E-07
+ 14 CH3J 1.793049E-10 1.878400E-05
+ 13 C5H7J 1.793049E-10 1.878400E-05
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.630107756429055E-5
The model core has 1 reactions and 5 species.
The model edge has 60 reactions and 88 species.
Species dictionary size: 137
@@ -1210,96 +1210,96 @@ PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 88
Enlarging reaction model
-Time: 9.400068405608514E-6SEC
-Rmin: 1.630242049966344E-5
-Unreacted species C6H9J has highest flux: 1.243796136345494E-6
-Network 36 has highest leak flux: 1.8918871682781048E-5
+Time: 9.400842777030871E-6SEC
+Rmin: 1.630107756429055E-5
+Unreacted species C6H9J has highest flux: 1.2437963654759395E-6
+Network 36 has highest leak flux: 1.891887160803442E-5
-Add a new included Species: C5H7J(87) (included =false) to network 36
+Add a new included Species: C5H7J(84) (included =false) to network 36
Here's the # of networks: 56
-Generating pressure dependent network for C5H7J(87): Cyclic_Ether_Formation
-Generating pressure dependent network for C5H7J(87): intra_OH_migration
-Generating pressure dependent network for C5H7J(87): Beta_Scission
+Generating pressure dependent network for C5H7J(84): Cyclic_Ether_Formation
+Generating pressure dependent network for C5H7J(84): intra_OH_migration
+Generating pressure dependent network for C5H7J(84): Beta_Scission
Created new species: C2H2(94)
Created new species: C3H5J(95)
-Created new reaction: C5H7J(87) --> C2H2(94) + C3H5J(95)
+Created new reaction: C5H7J(84) --> C2H2(94) + C3H5J(95)
Created new species: C5H6(96)
-Created new reaction: C5H7J(87) --> C5H6(96) + HJ(5)
-Generating pressure dependent network for C5H7J(87): Bond_Dissociation
+Created new reaction: C5H7J(84) --> C5H6(96) + HJ(5)
+Generating pressure dependent network for C5H7J(84): Bond_Dissociation
Created new species: C2H2JJ(97)
-Created new reaction: C5H7J(87) --> C2H2JJ(97) + C3H5J(95)
+Created new reaction: C5H7J(84) --> C2H2JJ(97) + C3H5J(95)
Created new species: C5H6JJ(98)
-Created new reaction: C5H7J(87) --> C5H6JJ(98) + HJ(5)
+Created new reaction: C5H7J(84) --> C5H6JJ(98) + HJ(5)
Created new species: C5H6JJ(99)
-Created new reaction: C5H7J(87) --> C5H6JJ(99) + HJ(5)
+Created new reaction: C5H7J(84) --> C5H6JJ(99) + HJ(5)
Created new species: C4H4JJ(100)
-Created new reaction: C5H7J(87) --> C4H4JJ(100) + CH3J(14)
+Created new reaction: C5H7J(84) --> C4H4JJ(100) + CH3J(14)
Created new species: C5H6JJ(101)
-Created new reaction: C5H7J(87) --> C5H6JJ(101) + HJ(5)
-Created new reaction: C5H7J(87) --> C5H6JJ(39) + HJ(5)
-Generating pressure dependent network for C5H7J(87): 1,1_Elimination
-Generating pressure dependent network for C5H7J(87): 1,2_Elimination_CO2
-Generating pressure dependent network for C5H7J(87): 1,2_Elimination_ROR
-Generating pressure dependent network for C5H7J(87): Three_Ring_Cleavage
-Generating pressure dependent network for C5H7J(87): Four_Ring_Cleavage_Cd
-Generating pressure dependent network for C5H7J(87): Four_Ring_Cleavage_CO
-Generating pressure dependent network for C5H7J(87): Four_Ring_Cleavage_CCO
-Generating pressure dependent network for C5H7J(87): Retro_Diels_Alder_Addition
-Generating pressure dependent network for C5H7J(87): intra_H_migration
-Created new reaction: C5H7J(87) --> C5H7J(86)
-Created new reaction: C5H7J(87) --> C5H7J(85)
-Created new reaction: C5H7J(87) --> C5H7J(84)
-Generating pressure dependent network for C5H7J(87): HO2_Elimination_from_PeroxyRadical
-Generating pressure dependent network for C5H7J(87): Birad_recombination
-Generating pressure dependent network for C5H7J(87): Ring_Open
-Generating pressure dependent network for C5H7J(87): RO_Bond_Dissociation
-Generating pressure dependent network for C5H7J(87): COM_Elimination_From_Carbonyl
-Generating pressure dependent network for C5H7J(87): Intra_R_Add_Exocyclic
+Created new reaction: C5H7J(84) --> C5H6JJ(101) + HJ(5)
+Created new reaction: C5H7J(84) --> C5H6JJ(39) + HJ(5)
+Generating pressure dependent network for C5H7J(84): 1,1_Elimination
+Generating pressure dependent network for C5H7J(84): 1,2_Elimination_CO2
+Generating pressure dependent network for C5H7J(84): 1,2_Elimination_ROR
+Generating pressure dependent network for C5H7J(84): Three_Ring_Cleavage
+Generating pressure dependent network for C5H7J(84): Four_Ring_Cleavage_Cd
+Generating pressure dependent network for C5H7J(84): Four_Ring_Cleavage_CO
+Generating pressure dependent network for C5H7J(84): Four_Ring_Cleavage_CCO
+Generating pressure dependent network for C5H7J(84): Retro_Diels_Alder_Addition
+Generating pressure dependent network for C5H7J(84): intra_H_migration
+Created new reaction: C5H7J(84) --> C5H7J(85)
+Created new reaction: C5H7J(84) --> C5H7J(86)
+Created new reaction: C5H7J(84) --> C5H7J(87)
+Generating pressure dependent network for C5H7J(84): HO2_Elimination_from_PeroxyRadical
+Generating pressure dependent network for C5H7J(84): Birad_recombination
+Generating pressure dependent network for C5H7J(84): Ring_Open
+Generating pressure dependent network for C5H7J(84): RO_Bond_Dissociation
+Generating pressure dependent network for C5H7J(84): COM_Elimination_From_Carbonyl
+Generating pressure dependent network for C5H7J(84): Intra_R_Add_Exocyclic
Created new species: C5H7J(102)
-Created new reaction: C5H7J(87) --> C5H7J(102)
-Generating pressure dependent network for C5H7J(87): Ring_Open_Exo_Cycli_Radical
-Generating pressure dependent network for C5H7J(87): Intra_R_Add_Endocyclic
+Created new reaction: C5H7J(84) --> C5H7J(102)
+Generating pressure dependent network for C5H7J(84): Ring_Open_Exo_Cycli_Radical
+Generating pressure dependent network for C5H7J(84): Intra_R_Add_Endocyclic
Created new species: C5H7J(103)
-Created new reaction: C5H7J(87) --> C5H7J(103)
-Generating pressure dependent network for C5H7J(87): Ring_Open_Endo_Cycli_Radical
-Generating pressure dependent network for C5H7J(87): 1,2-Birad_to_alkene
-Generating pressure dependent network for C5H7J(87): Alkene_to_1,2-birad
+Created new reaction: C5H7J(84) --> C5H7J(103)
+Generating pressure dependent network for C5H7J(84): Ring_Open_Endo_Cycli_Radical
+Generating pressure dependent network for C5H7J(84): 1,2-Birad_to_alkene
+Generating pressure dependent network for C5H7J(84): Alkene_to_1,2-birad
Created new species: C5H7JJJ(104)
-Created new reaction: C5H7J(87) --> C5H7JJJ(104)
+Created new reaction: C5H7J(84) --> C5H7JJJ(104)
Memory used: 85000192
-Free memory: 31871608
+Free memory: 32193024
Here's the # of networks: 56
Solving PDepNetwork #36 (C5H7J)
PDepNetwork #36 (C5H7J) solved: 91 included and 168 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 71 exceeded the model enlargement criterion.
-ODE solver integrated to 1.671090241228688E-5 sec.
-After ODE: from 0.0 SEC to 1.671090241228688E-5SEC
+ODE solver integrated to 1.671227905171454E-5 sec.
+After ODE: from 0.0 SEC to 1.671227905171454E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.849861E-09 -1.834382E-05
- 2 CH4 9.388548E-07 -1.906488E-06
- 3 H2 1.408282E-07 -2.859732E-07
- 14 CH3J 3.149849E-10 1.833130E-05
- 13 C5H7J 3.149849E-10 1.833130E-05
+ 1 HXD13 5.849861E-09 -1.834231E-05
+ 2 CH4 9.388548E-07 -1.906331E-06
+ 3 H2 1.408282E-07 -2.859496E-07
+ 14 CH3J 3.149849E-10 1.832979E-05
+ 13 C5H7J 3.149849E-10 1.832979E-05
For reaction system: 1 out of 1
-At this time: 1.671090241228688E-5SEC
-Conversion of HXD13 is:0.0511268297168086
-Running Time is: 0.5072666666666666 minutes.
+At this time: 1.671227905171454E-5SEC
+Conversion of HXD13 is:0.051126829536173646
+Running Time is: 0.57515 minutes.
The model core has 1 reactions and 5 species.
The model edge has 60 reactions and 99 species.
After garbage collection:
Memory used: 85000192
-Free memory: 48329736
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.590821609850802E-5
+Free memory: 48328592
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.590690563760249E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 99
Enlarging reaction model
-Time: 1.671090241228688E-5SEC
-Rmin: 1.590821609850802E-5
-Unreacted species C6H9J has highest flux: 2.121830724855911E-6
-Network 36 has highest leak flux: 1.7445680884555633E-5
+Time: 1.671227905171454E-5SEC
+Rmin: 1.590690563760249E-5
+Unreacted species C6H9J has highest flux: 2.1218312546792512E-6
+Network 36 has highest leak flux: 1.7445680822840084E-5
Add a new included Species: C5H7J(86) (included =false) to network 36
Here's the # of networks: 56
@@ -1328,13 +1328,13 @@ Generating pressure dependent network for C5H7J(86): Four_Ring_Cleavage_CO
Generating pressure dependent network for C5H7J(86): Four_Ring_Cleavage_CCO
Generating pressure dependent network for C5H7J(86): Retro_Diels_Alder_Addition
Generating pressure dependent network for C5H7J(86): intra_H_migration
+Created new reaction: C5H7J(86) --> C5H7J(87)
+Created new reaction: C5H7J(87) --> C5H7J(86)
Created new reaction: C5H7J(86) --> C5H7J(85)
-Created new reaction: C5H7J(86) --> C5H7J(84)
-Created new reaction: C5H7J(84) --> C5H7J(86)
Created new species: C5H7J(109)
Created new reaction: C5H7J(86) --> C5H7J(109)
-Created new reaction: C5H7J(109) --> C5H7J(86)
Created new species: C5H7J(110)
+Created new reaction: C5H7J(109) --> C5H7J(86)
Created new reaction: C5H7J(86) --> C5H7J(110)
Created new reaction: C5H7J(110) --> C5H7J(86)
Generating pressure dependent network for C5H7J(86): HO2_Elimination_from_PeroxyRadical
@@ -1351,39 +1351,39 @@ Generating pressure dependent network for C5H7J(86): Ring_Open_Endo_Cycli_Radica
Generating pressure dependent network for C5H7J(86): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H7J(86): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 41969944
+Free memory: 41971304
Here's the # of networks: 56
Solving PDepNetwork #36 (C5H7J)
PDepNetwork #36 (C5H7J) solved: 171 included and 266 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 76 exceeded the model enlargement criterion.
-ODE solver integrated to 3.326346286968093E-5 sec.
-After ODE: from 0.0 SEC to 3.326346286968093E-5SEC
+ODE solver integrated to 3.326620316198718E-5 sec.
+After ODE: from 0.0 SEC to 3.326620316198718E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.554816E-09 -1.730388E-05
- 2 CH4 9.388241E-07 -1.798406E-06
- 3 H2 1.408236E-07 -2.697609E-07
- 14 CH3J 6.098287E-10 1.729207E-05
- 13 C5H7J 6.098287E-10 1.729207E-05
+ 1 HXD13 5.554816E-09 -1.730245E-05
+ 2 CH4 9.388241E-07 -1.798258E-06
+ 3 H2 1.408236E-07 -2.697387E-07
+ 14 CH3J 6.098287E-10 1.729065E-05
+ 13 C5H7J 6.098287E-10 1.729065E-05
For reaction system: 1 out of 1
-At this time: 3.326346286968093E-5SEC
-Conversion of HXD13 is:0.09898444776772408
-Running Time is: 0.5965166666666666 minutes.
+At this time: 3.326620316198718E-5SEC
+Conversion of HXD13 is:0.09898444759025193
+Running Time is: 0.7040666666666666 minutes.
The model core has 1 reactions and 5 species.
The model edge has 60 reactions and 106 species.
After garbage collection:
Memory used: 85000192
-Free memory: 47860672
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.5006353489581868E-5
+Free memory: 47859512
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.5005117321192012E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 106
Enlarging reaction model
-Time: 3.326346286968093E-5SEC
-Rmin: 1.5006353489581868E-5
-Unreacted species C6H9J has highest flux: 3.888170831255323E-6
-Network 36 has highest leak flux: 1.5827114239576877E-5
+Time: 3.326620316198718E-5SEC
+Rmin: 1.5005117321192012E-5
+Unreacted species C6H9J has highest flux: 3.8881725977672305E-6
+Network 36 has highest leak flux: 1.5827114313002484E-5
Add a new included Species: C5H7J(91) (included =false) to network 36
Here's the # of networks: 56
@@ -1431,39 +1431,39 @@ Generating pressure dependent network for C5H7J(91): Ring_Open_Endo_Cycli_Radica
Generating pressure dependent network for C5H7J(91): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H7J(91): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 38429376
+Free memory: 38090928
Here's the # of networks: 56
Solving PDepNetwork #36 (C5H7J)
PDepNetwork #36 (C5H7J) solved: 300 included and 400 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 64 exceeded the model enlargement criterion.
-ODE solver integrated to 4.684514684689814E-5 sec.
-After ODE: from 0.0 SEC to 4.684514684689814E-5SEC
+ODE solver integrated to 4.3453305356144835E-5 sec.
+After ODE: from 0.0 SEC to 4.3453305356144835E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.325621E-09 -1.644675E-05
- 2 CH4 9.388003E-07 -1.709324E-06
- 3 H2 1.408200E-07 -2.563986E-07
- 14 CH3J 8.388669E-10 1.643553E-05
- 13 C5H7J 8.388669E-10 1.643553E-05
+ 1 HXD13 5.381828E-09 -1.665957E-05
+ 2 CH4 9.388062E-07 -1.731442E-06
+ 3 H2 1.408209E-07 -2.597163E-07
+ 14 CH3J 7.826981E-10 1.664820E-05
+ 13 C5H7J 7.826981E-10 1.664820E-05
For reaction system: 1 out of 1
-At this time: 4.684514684689814E-5SEC
-Conversion of HXD13 is:0.13616083107458976
-Running Time is: 0.7061 minutes.
+At this time: 4.3453305356144835E-5SEC
+Conversion of HXD13 is:0.1270437732004851
+Running Time is: 0.834 minutes.
The model core has 1 reactions and 5 species.
The model edge has 60 reactions and 114 species.
After garbage collection:
Memory used: 85000192
-Free memory: 47278064
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.4263029583749852E-5
+Free memory: 47287904
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.4447589403655576E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 114
Enlarging reaction model
-Time: 4.684514684689814E-5SEC
-Rmin: 1.4263029583749852E-5
-Unreacted species HJ has highest flux: 7.812046133221821E-6
-Network 18 has highest leak flux: 1.6595744692420684E-5
+Time: 4.3453305356144835E-5SEC
+Rmin: 1.4447589403655576E-5
+Unreacted species HJ has highest flux: 7.2893592707196924E-6
+Network 18 has highest leak flux: 1.4447713657145522E-5
Add a new included Species: C2H6(36) (included =false) to network 18
Here's the # of networks: 56
@@ -1493,39 +1493,39 @@ Generating pressure dependent network for C2H6(36): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for C2H6(36): 1,2-Birad_to_alkene
Generating pressure dependent network for C2H6(36): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 40282216
+Free memory: 40291320
Here's the # of networks: 56
Solving PDepNetwork #18 (C2H6)
PDepNetwork #18 (C2H6) solved: 3 included and 0 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 87 exceeded the model enlargement criterion.
-ODE solver integrated to 6.721767281272394E-5 sec.
-After ODE: from 0.0 SEC to 6.721767281272394E-5SEC
+ODE solver integrated to 6.722321047584601E-5 sec.
+After ODE: from 0.0 SEC to 6.722321047584601E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.003599E-09 -1.516966E-05
- 2 CH4 9.387669E-07 -1.576595E-06
- 3 H2 1.408150E-07 -2.364892E-07
- 14 CH3J 1.160669E-09 1.515931E-05
- 13 C5H7J 1.160669E-09 1.515931E-05
+ 1 HXD13 5.003599E-09 -1.516841E-05
+ 2 CH4 9.387669E-07 -1.576465E-06
+ 3 H2 1.408150E-07 -2.364697E-07
+ 14 CH3J 1.160669E-09 1.515806E-05
+ 13 C5H7J 1.160669E-09 1.515806E-05
For reaction system: 1 out of 1
-At this time: 6.721767281272394E-5SEC
-Conversion of HXD13 is:0.1883942483518375
-Running Time is: 0.7380666666666666 minutes.
+At this time: 6.722321047584601E-5SEC
+Conversion of HXD13 is:0.18839424846496644
+Running Time is: 0.8675499999999999 minutes.
The model core has 1 reactions and 5 species.
The model edge has 61 reactions and 114 species.
After garbage collection:
Memory used: 85000192
-Free memory: 47266256
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3155504319580592E-5
+Free memory: 47276096
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3154420611849718E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 114
Enlarging reaction model
-Time: 6.721767281272394E-5SEC
-Rmin: 1.3155504319580592E-5
-Unreacted species HJ has highest flux: 1.103661218789253E-5
-Network 40 has highest leak flux: 1.3471533587918496E-5
+Time: 6.722321047584601E-5SEC
+Rmin: 1.3154420611849718E-5
+Unreacted species HJ has highest flux: 1.1036626571864275E-5
+Network 40 has highest leak flux: 1.3471533604097506E-5
Add a new included Species: C10H14(63) (included =false) to network 40
Here's the # of networks: 56
@@ -1563,39 +1563,39 @@ Generating pressure dependent network for C10H14(63): 1,2-Birad_to_alkene
Generating pressure dependent network for C10H14(63): Alkene_to_1,2-birad
Created new reaction: C10H14(63) --> C10H14JJ(54)
Memory used: 85000192
-Free memory: 37189888
+Free memory: 37201048
Here's the # of networks: 56
Solving PDepNetwork #40 (C10H14)
PDepNetwork #40 (C10H14) solved: 15 included and 6 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 89 exceeded the model enlargement criterion.
-ODE solver integrated to 6.721767281272394E-5 sec.
-After ODE: from 0.0 SEC to 6.721767281272394E-5SEC
+ODE solver integrated to 6.722321047584601E-5 sec.
+After ODE: from 0.0 SEC to 6.722321047584601E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.003599E-09 -1.516966E-05
- 2 CH4 9.387669E-07 -1.576595E-06
- 3 H2 1.408150E-07 -2.364892E-07
- 14 CH3J 1.160669E-09 1.515931E-05
- 13 C5H7J 1.160669E-09 1.515931E-05
+ 1 HXD13 5.003599E-09 -1.516841E-05
+ 2 CH4 9.387669E-07 -1.576465E-06
+ 3 H2 1.408150E-07 -2.364697E-07
+ 14 CH3J 1.160669E-09 1.515806E-05
+ 13 C5H7J 1.160669E-09 1.515806E-05
For reaction system: 1 out of 1
-At this time: 6.721767281272394E-5SEC
-Conversion of HXD13 is:0.1883942483518375
-Running Time is: 0.7965166666666667 minutes.
+At this time: 6.722321047584601E-5SEC
+Conversion of HXD13 is:0.18839424846496644
+Running Time is: 0.9322666666666667 minutes.
The model core has 1 reactions and 5 species.
The model edge has 62 reactions and 118 species.
After garbage collection:
Memory used: 85000192
-Free memory: 47009056
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3155504319580592E-5
+Free memory: 47018896
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3154420611849718E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 118
Enlarging reaction model
-Time: 6.721767281272394E-5SEC
-Rmin: 1.3155504319580592E-5
-Unreacted species HJ has highest flux: 1.1036614255312127E-5
-Network 37 has highest leak flux: 1.3471533587918496E-5
+Time: 6.722321047584601E-5SEC
+Rmin: 1.3154420611849718E-5
+Unreacted species HJ has highest flux: 1.103662872761554E-5
+Network 37 has highest leak flux: 1.3471533604097506E-5
Add a new included Species: C10H14(60) (included =false) to network 37
Here's the # of networks: 56
@@ -1638,119 +1638,119 @@ Generating pressure dependent network for C10H14(60): 1,2-Birad_to_alkene
Generating pressure dependent network for C10H14(60): Alkene_to_1,2-birad
Created new reaction: C10H14(60) --> C10H14JJ(49)
Memory used: 85000192
-Free memory: 33445664
+Free memory: 33618472
Here's the # of networks: 56
Solving PDepNetwork #37 (C10H14)
PDepNetwork #37 (C10H14) solved: 36 included and 9 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 95 exceeded the model enlargement criterion.
-ODE solver integrated to 7.400851480133254E-5 sec.
-After ODE: from 0.0 SEC to 7.400851480133254E-5SEC
+ODE solver integrated to 7.401461193861777E-5 sec.
+After ODE: from 0.0 SEC to 7.401461193861777E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 4.902014E-09 -1.474914E-05
- 2 CH4 9.387563E-07 -1.532890E-06
- 3 H2 1.408134E-07 -2.299335E-07
- 14 CH3J 1.262185E-09 1.473907E-05
- 13 C5H7J 1.262185E-09 1.473907E-05
+ 1 HXD13 4.902014E-09 -1.474792E-05
+ 2 CH4 9.387563E-07 -1.532763E-06
+ 3 H2 1.408134E-07 -2.299145E-07
+ 14 CH3J 1.262185E-09 1.473786E-05
+ 13 C5H7J 1.262185E-09 1.473786E-05
For reaction system: 1 out of 1
-At this time: 7.400851480133254E-5SEC
-Conversion of HXD13 is:0.20487178324934663
-Running Time is: 0.8824666666666666 minutes.
+At this time: 7.401461193861777E-5SEC
+Conversion of HXD13 is:0.20487178341159218
+Running Time is: 1.0394999999999999 minutes.
The model core has 1 reactions and 5 species.
The model edge has 63 reactions and 124 species.
After garbage collection:
Memory used: 85000192
-Free memory: 46660600
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.2790818361297945E-5
+Free memory: 46670440
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.2789764693995192E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 124
Enlarging reaction model
-Time: 7.400851480133254E-5SEC
-Rmin: 1.2790818361297945E-5
-Unreacted species HJ has highest flux: 1.2024730852777019E-5
-Network 36 has highest leak flux: 1.4056504826378079E-5
+Time: 7.401461193861777E-5SEC
+Rmin: 1.2789764693995192E-5
+Unreacted species HJ has highest flux: 1.2024745300045546E-5
+Network 36 has highest leak flux: 1.4056505588440511E-5
-Add a new included Species: C5H7J(118) (included =false) to network 36
+Add a new included Species: C5H7J(117) (included =false) to network 36
Here's the # of networks: 56
-Generating pressure dependent network for C5H7J(118): Cyclic_Ether_Formation
-Generating pressure dependent network for C5H7J(118): intra_OH_migration
-Generating pressure dependent network for C5H7J(118): Beta_Scission
-Created new reaction: C5H7J(118) --> C5H6(112) + HJ(5)
-Generating pressure dependent network for C5H7J(118): Bond_Dissociation
-Created new reaction: C5H7J(118) --> C5H6JJ(114) + HJ(5)
+Generating pressure dependent network for C5H7J(117): Cyclic_Ether_Formation
+Generating pressure dependent network for C5H7J(117): intra_OH_migration
+Generating pressure dependent network for C5H7J(117): Beta_Scission
+Created new reaction: C5H7J(117) --> C5H6(112) + HJ(5)
+Generating pressure dependent network for C5H7J(117): Bond_Dissociation
+Created new reaction: C5H7J(117) --> C5H6JJ(114) + HJ(5)
Created new species: C5H6JJ(130)
-Created new reaction: C5H7J(118) --> C5H6JJ(130) + HJ(5)
-Generating pressure dependent network for C5H7J(118): 1,1_Elimination
-Generating pressure dependent network for C5H7J(118): 1,2_Elimination_CO2
-Generating pressure dependent network for C5H7J(118): 1,2_Elimination_ROR
-Generating pressure dependent network for C5H7J(118): Three_Ring_Cleavage
-Generating pressure dependent network for C5H7J(118): Four_Ring_Cleavage_Cd
-Generating pressure dependent network for C5H7J(118): Four_Ring_Cleavage_CO
-Generating pressure dependent network for C5H7J(118): Four_Ring_Cleavage_CCO
-Generating pressure dependent network for C5H7J(118): Retro_Diels_Alder_Addition
-Generating pressure dependent network for C5H7J(118): intra_H_migration
-Created new reaction: C5H7J(118) --> C5H7J(117)
+Created new reaction: C5H7J(117) --> C5H6JJ(130) + HJ(5)
+Generating pressure dependent network for C5H7J(117): 1,1_Elimination
+Generating pressure dependent network for C5H7J(117): 1,2_Elimination_CO2
+Generating pressure dependent network for C5H7J(117): 1,2_Elimination_ROR
+Generating pressure dependent network for C5H7J(117): Three_Ring_Cleavage
+Generating pressure dependent network for C5H7J(117): Four_Ring_Cleavage_Cd
+Generating pressure dependent network for C5H7J(117): Four_Ring_Cleavage_CO
+Generating pressure dependent network for C5H7J(117): Four_Ring_Cleavage_CCO
+Generating pressure dependent network for C5H7J(117): Retro_Diels_Alder_Addition
+Generating pressure dependent network for C5H7J(117): intra_H_migration
Created new reaction: C5H7J(117) --> C5H7J(118)
-Generating pressure dependent network for C5H7J(118): HO2_Elimination_from_PeroxyRadical
-Generating pressure dependent network for C5H7J(118): Birad_recombination
-Generating pressure dependent network for C5H7J(118): Ring_Open
-Generating pressure dependent network for C5H7J(118): RO_Bond_Dissociation
-Generating pressure dependent network for C5H7J(118): COM_Elimination_From_Carbonyl
-Generating pressure dependent network for C5H7J(118): Intra_R_Add_Exocyclic
+Created new reaction: C5H7J(118) --> C5H7J(117)
+Generating pressure dependent network for C5H7J(117): HO2_Elimination_from_PeroxyRadical
+Generating pressure dependent network for C5H7J(117): Birad_recombination
+Generating pressure dependent network for C5H7J(117): Ring_Open
+Generating pressure dependent network for C5H7J(117): RO_Bond_Dissociation
+Generating pressure dependent network for C5H7J(117): COM_Elimination_From_Carbonyl
+Generating pressure dependent network for C5H7J(117): Intra_R_Add_Exocyclic
Created new species: C5H7J(131)
-Created new reaction: C5H7J(118) --> C5H7J(131)
-Generating pressure dependent network for C5H7J(118): Ring_Open_Exo_Cycli_Radical
-Generating pressure dependent network for C5H7J(118): Intra_R_Add_Endocyclic
-Created new reaction: C5H7J(118) --> C5H7J(131)
-Generating pressure dependent network for C5H7J(118): Ring_Open_Endo_Cycli_Radical
-Created new reaction: C5H7J(118) --> C5H7J(89)
-Generating pressure dependent network for C5H7J(118): 1,2-Birad_to_alkene
-Generating pressure dependent network for C5H7J(118): Alkene_to_1,2-birad
+Created new reaction: C5H7J(117) --> C5H7J(131)
+Generating pressure dependent network for C5H7J(117): Ring_Open_Exo_Cycli_Radical
+Generating pressure dependent network for C5H7J(117): Intra_R_Add_Endocyclic
+Created new reaction: C5H7J(117) --> C5H7J(131)
+Generating pressure dependent network for C5H7J(117): Ring_Open_Endo_Cycli_Radical
+Created new reaction: C5H7J(117) --> C5H7J(88)
+Generating pressure dependent network for C5H7J(117): 1,2-Birad_to_alkene
+Generating pressure dependent network for C5H7J(117): Alkene_to_1,2-birad
Created new species: C5H7JJJ(132)
-Created new reaction: C5H7J(118) --> C5H7JJJ(132)
+Created new reaction: C5H7J(117) --> C5H7JJJ(132)
Memory used: 85000192
-Free memory: 45339848
+Free memory: 45344672
Here's the # of networks: 56
Solving PDepNetwork #36 (C5H7J)
PDepNetwork #36 (C5H7J) solved: 351 included and 459 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 11 exceeded the model enlargement criterion.
-ODE solver integrated to 5.363598883550674E-5 sec.
-After ODE: from 0.0 SEC to 5.363598883550674E-5SEC
+ODE solver integrated to 5.364040755030249E-5 sec.
+After ODE: from 0.0 SEC to 5.364040755030249E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 5.215386E-09 -1.601915E-05
- 2 CH4 9.387889E-07 -1.664883E-06
- 3 H2 1.408183E-07 -2.497325E-07
- 14 CH3J 9.490264E-10 1.600822E-05
- 13 C5H7J 9.490264E-10 1.600822E-05
+ 1 HXD13 5.215386E-09 -1.601783E-05
+ 2 CH4 9.387889E-07 -1.664746E-06
+ 3 H2 1.408183E-07 -2.497119E-07
+ 14 CH3J 9.490264E-10 1.600690E-05
+ 13 C5H7J 9.490264E-10 1.600690E-05
For reaction system: 1 out of 1
-At this time: 5.363598883550674E-5SEC
-Conversion of HXD13 is:0.15404137879117263
-Running Time is: 1.0120666666666667 minutes.
+At this time: 5.364040755030249E-5SEC
+Conversion of HXD13 is:0.15404137879713342
+Running Time is: 1.1994833333333332 minutes.
The model core has 1 reactions and 5 species.
The model edge has 63 reactions and 127 species.
After garbage collection:
Memory used: 85000192
-Free memory: 46405024
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3892205796272988E-5
+Free memory: 46403248
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3891061403958623E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 127
Enlarging reaction model
-Time: 5.363598883550674E-5SEC
-Rmin: 1.3892205796272988E-5
-Unreacted species HJ has highest flux: 1.4696434911392706E-5
-Network 39 has highest leak flux: 4.554476897251106E-6
+Time: 5.364040755030249E-5SEC
+Rmin: 1.3891061403958623E-5
+Unreacted species HJ has highest flux: 1.469644720007405E-5
+Network 39 has highest leak flux: 4.554476897603539E-6
Add a new reacted Species: HJ(5)
Species 5 Name: HJ
ChemFormula: HJ
1 H 1
-Thermo of species at 715K (H, S, G, Cp, respectively) 54.16195915119929 31.755042908216577 31.457103471824436 4.9675
+Thermo of species at 715K (H, S, G, Cp, respectively) 54.16195915119824 31.755042908212356 31.4571034718264 4.9675
Generating reactions using reaction family templates.
Reacting HJ(5) with the core: Cyclic_Ether_Formation
Reacting HJ(5) with the core: OH+CyclicEther_Form_Alkyl-hydroperoxyl
@@ -1812,37 +1812,37 @@ Reacting HJ(5) with the core: Ring_Open_Endo_Cycli_Radical
Reacting HJ(5) with the core: 1,2-Birad_to_alkene
Reacting HJ(5) with the core: Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 39778280
+Free memory: 39774392
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 43 exceeded the model enlargement criterion.
-ODE solver integrated to 6.821980593461948E-5 sec.
-After ODE: from 0.0 SEC to 6.821980593461948E-5SEC
+ODE solver integrated to 6.823236502655115E-5 sec.
+After ODE: from 0.0 SEC to 6.823236502655115E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 4.988323E-09 -1.511186E-05
- 2 CH4 9.387755E-07 -1.403994E-06
- 3 H2 1.408051E-07 -3.771863E-07
- 14 CH3J 1.165791E-09 1.493729E-05
- 13 C5H7J 1.175935E-09 1.510156E-05
- 5 HJ 9.253066E-12 1.196199E-07
+ 1 HXD13 4.988218E-09 -1.511018E-05
+ 2 CH4 9.387755E-07 -1.403646E-06
+ 3 H2 1.408051E-07 -3.772334E-07
+ 14 CH3J 1.165892E-09 1.493545E-05
+ 13 C5H7J 1.176040E-09 1.509989E-05
+ 5 HJ 9.253822E-12 1.196037E-07
For reaction system: 1 out of 1
-At this time: 6.821980593461948E-5SEC
-Conversion of HXD13 is:0.19087208021580826
-Running Time is: 1.0228833333333334 minutes.
+At this time: 6.823236502655115E-5SEC
+Conversion of HXD13 is:0.190889090126379
+Running Time is: 1.2130166666666669 minutes.
The model core has 3 reactions and 6 species.
The model edge has 67 reactions and 126 species.
After garbage collection:
Memory used: 85000192
-Free memory: 46450304
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3054458214082335E-5
+Free memory: 46448520
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3052955667871417E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 126
Enlarging reaction model
-Time: 6.821980593461948E-5SEC
-Rmin: 1.3054458214082335E-5
-Unreacted species C5H6 has highest flux: 1.3775305030063788E-5
-Network 39 has highest leak flux: 6.932441108452391E-6
+Time: 6.823236502655115E-5SEC
+Rmin: 1.3052955667871417E-5
+Unreacted species C5H6 has highest flux: 1.3776532656313954E-5
+Network 39 has highest leak flux: 6.933654813283992E-6
Add a new reacted Species: C5H6(112)
Species 112 Name: C5H6
@@ -1901,12 +1901,12 @@ Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(91) + C6H9J(9)
Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(91) + C6H9J(12)
Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(91) + C6H9J(15)
Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(91) + C6H9J(16)
-Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(118) + C6H9J(4)
-Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(118) + C6H9J(8)
-Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(118) + C6H9J(9)
-Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(118) + C6H9J(12)
-Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(118) + C6H9J(15)
-Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(118) + C6H9J(16)
+Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(117) + C6H9J(4)
+Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(117) + C6H9J(8)
+Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(117) + C6H9J(9)
+Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(117) + C6H9J(12)
+Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(117) + C6H9J(15)
+Created new reaction: C5H6(112) + HXD13(1) --> C5H7J(117) + C6H9J(16)
Created new reaction: HXD13(1) + C5H6(112) --> C6H11J(17) + C5H5J(133)
Created new reaction: HXD13(1) + C5H6(112) --> C6H11J(17) + C5H5J(134)
Created new reaction: HXD13(1) + C5H6(112) --> C6H11J(17) + C5H5J(135)
@@ -1920,17 +1920,17 @@ Created new reaction: HXD13(1) + C5H6(112) --> C6H11J(20) + C5H5J(133)
Created new reaction: HXD13(1) + C5H6(112) --> C6H11J(20) + C5H5J(134)
Created new reaction: HXD13(1) + C5H6(112) --> C6H11J(20) + C5H5J(135)
Created new reaction: C5H6(112) + CH4(2) --> C5H7J(91) + CH3J(14)
-Created new reaction: C5H6(112) + CH4(2) --> C5H7J(118) + CH3J(14)
+Created new reaction: C5H6(112) + CH4(2) --> C5H7J(117) + CH3J(14)
Created new reaction: C5H6(112) + H2(3) --> C5H7J(91) + HJ(5)
-Created new reaction: C5H6(112) + H2(3) --> C5H7J(118) + HJ(5)
+Created new reaction: C5H6(112) + H2(3) --> C5H7J(117) + HJ(5)
Created new reaction: C5H6(112) + CH3J(14) --> C5H7J(91) + CH2JJ(37)
-Created new reaction: C5H6(112) + CH3J(14) --> C5H7J(118) + CH2JJ(37)
+Created new reaction: C5H6(112) + CH3J(14) --> C5H7J(117) + CH2JJ(37)
Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(91) + C5H6JJ(39)
Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(91) + C5H6JJ(40)
Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(91) + C5H6JJ(41)
-Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(118) + C5H6JJ(39)
-Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(118) + C5H6JJ(40)
-Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(118) + C5H6JJ(41)
+Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(117) + C5H6JJ(39)
+Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(117) + C5H6JJ(40)
+Created new reaction: C5H6(112) + C5H7J(13) --> C5H7J(117) + C5H6JJ(41)
Created new reaction: C5H7J(13) + C5H6(112) --> C5H8JJ(65) + C5H5J(133)
Created new reaction: C5H7J(13) + C5H6(112) --> C5H8JJ(65) + C5H5J(134)
Created new reaction: C5H7J(13) + C5H6(112) --> C5H8JJ(65) + C5H5J(135)
@@ -1943,9 +1943,9 @@ Created new reaction: C5H7J(13) + C5H6(112) --> C5H8JJ(67) + C5H5J(135)
Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(91) + C5H5J(133)
Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(91) + C5H5J(134)
Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(91) + C5H5J(135)
-Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(118) + C5H5J(133)
-Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(118) + C5H5J(134)
-Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(118) + C5H5J(135)
+Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(117) + C5H5J(133)
+Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(117) + C5H5J(134)
+Created new reaction: C5H6(112) + C5H6(112) --> C5H7J(117) + C5H5J(135)
Reacting C5H6(112) with the core: 1,2_Insertion
Reacting C5H6(112) with the core: 1,1_Elimination
Reacting C5H6(112) with the core: 1,3_Insertion_CO2
@@ -2005,7 +2005,7 @@ Reacting C5H6(112) with the core: 1,2-Birad_to_alkene
Reacting C5H6(112) with the core: Alkene_to_1,2-birad
Created new reaction: C5H6(112) --> C5H6JJ(114)
Memory used: 85000192
-Free memory: 42375904
+Free memory: 42348312
Generating pressure dependent network for C5H6(112): Cyclic_Ether_Formation
Generating pressure dependent network for C5H6(112): intra_OH_migration
Generating pressure dependent network for C5H6(112): Beta_Scission
@@ -2031,40 +2031,40 @@ Generating pressure dependent network for C5H6(112): Ring_Open_Endo_Cycli_Radica
Generating pressure dependent network for C5H6(112): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H6(112): Alkene_to_1,2-birad
Memory used: 85000192
-Free memory: 31913192
+Free memory: 31884280
Solving PDepNetwork #72 (C5H6)
PDepNetwork #72 (C5H6) solved: 6 included and 12 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 23 exceeded the model enlargement criterion.
-ODE solver integrated to 1.148372937803171E-4 sec.
-After ODE: from 0.0 SEC to 1.148372937803171E-4SEC
+ODE solver integrated to 1.1484996608155928E-4 sec.
+After ODE: from 0.0 SEC to 1.1484996608155928E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 4.341306E-09 -1.260705E-05
- 2 CH4 9.377827E-07 -1.309907E-05
- 3 H2 1.416236E-07 1.044332E-05
- 14 CH3J 2.647815E-09 2.323545E-05
- 13 C5H7J 9.549659E-10 1.413800E-06
- 5 HJ 2.820343E-11 1.986411E-07
- 112 C5H6 8.669574E-10 1.117713E-05
+ 1 HXD13 4.341264E-09 -1.260589E-05
+ 2 CH4 9.377827E-07 -1.309710E-05
+ 3 H2 1.416237E-07 1.044228E-05
+ 14 CH3J 2.647886E-09 2.323256E-05
+ 13 C5H7J 9.549265E-10 1.413108E-06
+ 5 HJ 2.820333E-11 1.986063E-07
+ 112 C5H6 8.670385E-10 1.117667E-05
For reaction system: 1 out of 1
-At this time: 1.148372937803171E-4SEC
-Conversion of HXD13 is:0.2958211144704205
-Running Time is: 1.1159666666666666 minutes.
+At this time: 1.1484996608155928E-4SEC
+Conversion of HXD13 is:0.2958278992721103
+Running Time is: 1.3087666666666666 minutes.
The model core has 4 reactions and 7 species.
The model edge has 103 reactions and 147 species.
After garbage collection:
-Memory used: 85356544
-Free memory: 45900216
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.6631590087034862E-5
+Memory used: 85360640
+Free memory: 45902528
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.6629718468181968E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 147
Enlarging reaction model
-Time: 1.148372937803171E-4SEC
-Rmin: 1.6631590087034862E-5
-Unreacted species C5H5J has highest flux: 1.7539081036306594E-5
-Network 39 has highest leak flux: 1.2786671772135715E-5
+Time: 1.1484996608155928E-4SEC
+Rmin: 1.6629718468181968E-5
+Unreacted species C5H5J has highest flux: 1.7541173351706193E-5
+Network 39 has highest leak flux: 1.278648723929155E-5
Add a new reacted Species: C5H5J(135)
Species 135 Name: C5H5J
@@ -2171,7 +2171,7 @@ Created new reaction: C5H5J(135) + C5H6(112) --> C5H6JJ(114) + C5H5J(133)
Created new reaction: C5H5J(135) + C5H6(112) --> C5H6JJ(114) + C5H5J(134)
Created new reaction: C5H5J(135) + C5H6(112) --> C5H6JJ(114) + C5H5J(135)
Created new reaction: C5H6(112) + C5H5J(135) --> C5H7J(91) + C5H4JJ(155)
-Created new reaction: C5H6(112) + C5H5J(135) --> C5H7J(118) + C5H4JJ(155)
+Created new reaction: C5H6(112) + C5H5J(135) --> C5H7J(117) + C5H4JJ(155)
Created new reaction: C5H5J(135) + C5H5J(135) --> C5H6JJ(114) + C5H4JJ(155)
Reacting C5H5J(135) with the core: 1,2_Insertion
Reacting C5H5J(135) with the core: 1,1_Elimination
@@ -2219,8 +2219,8 @@ Reacting C5H5J(135) with the core: Intra_R_Add_Endocyclic
Reacting C5H5J(135) with the core: Ring_Open_Endo_Cycli_Radical
Reacting C5H5J(135) with the core: 1,2-Birad_to_alkene
Reacting C5H5J(135) with the core: Alkene_to_1,2-birad
-Memory used: 85356544
-Free memory: 32206960
+Memory used: 85360640
+Free memory: 31341272
Generating pressure dependent network for C5H5J(135): Cyclic_Ether_Formation
Generating pressure dependent network for C5H5J(135): intra_OH_migration
Generating pressure dependent network for C5H5J(135): Beta_Scission
@@ -2245,42 +2245,42 @@ Generating pressure dependent network for C5H5J(135): Intra_R_Add_Endocyclic
Generating pressure dependent network for C5H5J(135): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for C5H5J(135): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H5J(135): Alkene_to_1,2-birad
-Memory used: 85356544
-Free memory: 42414488
+Memory used: 85360640
+Free memory: 41112984
Solving PDepNetwork #99 (C5H5J)
PDepNetwork #99 (C5H5J) solved: 3 included and 9 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 162 exceeded the model enlargement criterion.
-ODE solver integrated to 9.133331844556031E-5 sec.
-After ODE: from 0.0 SEC to 9.133331844556031E-5SEC
+ODE solver integrated to 9.132815377090714E-5 sec.
+After ODE: from 0.0 SEC to 9.132815377090714E-5SEC
Sp.# Name Concentration Flux
- 1 HXD13 4.650870E-09 -1.390543E-05
- 2 CH4 9.382531E-07 -6.925755E-06
- 3 H2 1.413853E-07 9.862593E-06
- 14 CH3J 1.926761E-09 1.828739E-05
- 13 C5H7J 9.019218E-10 3.327993E-06
- 5 HJ 2.185258E-11 1.690493E-07
- 112 C5H6 4.432670E-10 4.867850E-06
- 135 C5H5J 1.675544E-10 5.692994E-06
+ 1 HXD13 4.651046E-09 -1.390499E-05
+ 2 CH4 9.382532E-07 -6.925308E-06
+ 3 H2 1.413852E-07 9.861419E-06
+ 14 CH3J 1.926521E-09 1.828668E-05
+ 13 C5H7J 9.018452E-10 3.328447E-06
+ 5 HJ 2.184990E-11 1.690434E-07
+ 112 C5H6 4.432200E-10 4.868188E-06
+ 135 C5H5J 1.675024E-10 5.691759E-06
For reaction system: 1 out of 1
-At this time: 9.133331844556031E-5SEC
-Conversion of HXD13 is:0.245608431412213
-Running Time is: 1.2029666666666665 minutes.
+At this time: 9.132815377090714E-5SEC
+Conversion of HXD13 is:0.24557991743054053
+Running Time is: 1.40225 minutes.
The model core has 7 reactions and 8 species.
The model edge has 125 reactions and 171 species.
After garbage collection:
-Memory used: 88162304
-Free memory: 47023200
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3603647687449365E-5
+Memory used: 88145920
+Free memory: 47016640
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3602952016620339E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 171
Enlarging reaction model
-Time: 9.133331844556031E-5SEC
-Rmin: 1.3603647687449365E-5
-Unreacted species C6H9J has highest flux: 1.2543492635929835E-5
-Network 99 has highest leak flux: 1.4086192319077839E-5
+Time: 9.132815377090714E-5SEC
+Rmin: 1.3602952016620339E-5
+Unreacted species C6H9J has highest flux: 1.254241258481067E-5
+Network 99 has highest leak flux: 1.4081823867199893E-5
Add a new included Species: C5H5J(134) (included =false) to network 99
Here's the # of networks: 108
@@ -2324,48 +2324,49 @@ Created new species: C5H5J(186)
Created new reaction: C5H5J(134) --> C5H5J(186)
Generating pressure dependent network for C5H5J(134): Ring_Open_Exo_Cycli_Radical
Generating pressure dependent network for C5H5J(134): Intra_R_Add_Endocyclic
+Created new reaction: C5H5J(134) --> C5H5J(186)
Generating pressure dependent network for C5H5J(134): Ring_Open_Endo_Cycli_Radical
Created new species: C5H5J(187)
Created new reaction: C5H5J(134) --> C5H5J(187)
Generating pressure dependent network for C5H5J(134): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H5J(134): Alkene_to_1,2-birad
-Memory used: 88162304
-Free memory: 35523984
+Memory used: 88145920
+Free memory: 35481640
Here's the # of networks: 108
Solving PDepNetwork #99 (C5H5J)
PDepNetwork #99 (C5H5J) solved: 36 included and 45 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 6 exceeded the model enlargement criterion.
-ODE solver integrated to 1.01468690832478E-4 sec.
-After ODE: from 0.0 SEC to 1.01468690832478E-4SEC
+ODE solver integrated to 1.014620725504225E-4 sec.
+After ODE: from 0.0 SEC to 1.014620725504225E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 4.512621E-09 -1.337916E-05
- 2 CH4 9.381868E-07 -6.145105E-06
- 3 H2 1.414870E-07 1.017600E-05
- 14 CH3J 2.105621E-09 1.700489E-05
- 13 C5H7J 9.311475E-10 2.460344E-06
- 5 HJ 2.347984E-11 1.522047E-07
- 112 C5H6 4.891955E-10 4.191831E-06
- 135 C5H5J 2.304818E-10 6.710553E-06
+ 1 HXD13 4.512820E-09 -1.337886E-05
+ 2 CH4 9.381869E-07 -6.144771E-06
+ 3 H2 1.414868E-07 1.017479E-05
+ 14 CH3J 2.105350E-09 1.700441E-05
+ 13 C5H7J 9.310719E-10 2.460923E-06
+ 5 HJ 2.347688E-11 1.522016E-07
+ 112 C5H6 4.891464E-10 4.192362E-06
+ 135 C5H5J 2.304073E-10 6.709139E-06
For reaction system: 1 out of 1
-At this time: 1.01468690832478E-4SEC
-Conversion of HXD13 is:0.26803302311638366
-Running Time is: 1.2668166666666667 minutes.
+At this time: 1.014620725504225E-4SEC
+Conversion of HXD13 is:0.2680006790873164
+Running Time is: 1.4776500000000001 minutes.
The model core has 7 reactions and 8 species.
The model edge has 125 reactions and 179 species.
After garbage collection:
-Memory used: 88735744
-Free memory: 47283712
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3020762241506835E-5
+Memory used: 88739840
+Free memory: 47347512
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3020139667885312E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 179
Enlarging reaction model
-Time: 1.01468690832478E-4SEC
-Rmin: 1.3020762241506835E-5
-Unreacted species C6H9J has highest flux: 1.3264908998926791E-5
-Network 39 has highest leak flux: 9.914723853280726E-6
+Time: 1.014620725504225E-4SEC
+Rmin: 1.3020139667885312E-5
+Unreacted species C6H9J has highest flux: 1.3263793597821887E-5
+Network 39 has highest leak flux: 9.912641322183718E-6
Add a new reacted Species: C6H9J(15)
Species 15 Name: C6H9J
@@ -2843,11 +2844,11 @@ Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(91) + C6H8JJ(189)
Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(91) + C6H8JJ(190)
Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(91) + C6H8JJ(191)
Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(91) + C6H8JJ(192)
-Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(118) + C6H8JJ(188)
-Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(118) + C6H8JJ(189)
-Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(118) + C6H8JJ(190)
-Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(118) + C6H8JJ(191)
-Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(118) + C6H8JJ(192)
+Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(117) + C6H8JJ(188)
+Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(117) + C6H8JJ(189)
+Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(117) + C6H8JJ(190)
+Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(117) + C6H8JJ(191)
+Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(117) + C6H8JJ(192)
Created new reaction: C6H9J(15) + C5H5J(135) --> C6H10JJ(215) + C5H4JJ(155)
Created new reaction: C6H9J(15) + C5H5J(135) --> C6H10JJ(216) + C5H4JJ(155)
Created new reaction: C6H9J(15) + C5H5J(135) --> C6H10JJ(217) + C5H4JJ(155)
@@ -2914,7 +2915,7 @@ Created new reaction: C6H9J(15) + C5H6(112) --> C6H10JJ(31) + C5H5J(133)
Created new reaction: C6H9J(15) + C5H6(112) --> C6H10JJ(31) + C5H5J(134)
Created new reaction: C6H9J(15) + C5H6(112) --> C6H10JJ(31) + C5H5J(135)
Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(91) + C6H8JJ(194)
-Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(118) + C6H8JJ(194)
+Created new reaction: C5H6(112) + C6H9J(15) --> C5H7J(117) + C6H8JJ(194)
Created new reaction: C6H9J(15) + C5H5J(135) --> C6H10JJ(31) + C5H4JJ(155)
Created new reaction: C5H5J(135) + C6H9J(15) --> C5H6JJ(114) + C6H8JJ(194)
Created new reaction: C6H9J(15) + C6H9J(15) --> C6H10JJ(31) + C6H8JJ(194)
@@ -3072,16 +3073,16 @@ Created new species: C12H19J(354)
Created new reaction: C6H9J(15) + HXD13(1) --> C12H19J(354)
Reacting C6H9J(15) with the core: Retro_Diels_Alder_Addition
Reacting C6H9J(15) with the core: intra_H_migration
+Created new reaction: C6H9J(15) --> C6H9J(4)
+Created new reaction: C6H9J(4) --> C6H9J(15)
+Created new reaction: C6H9J(15) --> C6H9J(8)
+Created new reaction: C6H9J(8) --> C6H9J(15)
+Created new reaction: C6H9J(15) --> C6H9J(9)
+Created new reaction: C6H9J(9) --> C6H9J(15)
Created new reaction: C6H9J(15) --> C6H9J(12)
Created new reaction: C6H9J(12) --> C6H9J(15)
Created new reaction: C6H9J(15) --> C6H9J(16)
Created new reaction: C6H9J(16) --> C6H9J(15)
-Created new reaction: C6H9J(15) --> C6H9J(9)
-Created new reaction: C6H9J(9) --> C6H9J(15)
-Created new reaction: C6H9J(15) --> C6H9J(8)
-Created new reaction: C6H9J(8) --> C6H9J(15)
-Created new reaction: C6H9J(15) --> C6H9J(4)
-Created new reaction: C6H9J(4) --> C6H9J(15)
Created new species: C6H9J(355)
Created new reaction: C6H9J(15) --> C6H9J(355)
Created new species: C6H9J(356)
@@ -3089,14 +3090,14 @@ Created new reaction: C6H9J(355) --> C6H9J(15)
Created new species: C6H9J(357)
Created new species: C6H9J(358)
Created new species: C6H9J(359)
-Created new reaction: C6H9J(15) --> C6H9J(357)
-Created new reaction: C6H9J(357) --> C6H9J(15)
-Created new reaction: C6H9J(15) --> C6H9J(356)
-Created new reaction: C6H9J(356) --> C6H9J(15)
-Created new reaction: C6H9J(15) --> C6H9J(359)
-Created new reaction: C6H9J(359) --> C6H9J(15)
Created new reaction: C6H9J(15) --> C6H9J(358)
Created new reaction: C6H9J(358) --> C6H9J(15)
+Created new reaction: C6H9J(15) --> C6H9J(359)
+Created new reaction: C6H9J(359) --> C6H9J(15)
+Created new reaction: C6H9J(15) --> C6H9J(356)
+Created new reaction: C6H9J(356) --> C6H9J(15)
+Created new reaction: C6H9J(15) --> C6H9J(357)
+Created new reaction: C6H9J(357) --> C6H9J(15)
Created new species: C6H9J(360)
Created new reaction: C6H9J(15) --> C6H9J(360)
Created new reaction: C6H9J(360) --> C6H9J(15)
@@ -3127,8 +3128,11 @@ Reacting C6H9J(15) with the core: 1,2-Birad_to_alkene
Reacting C6H9J(15) with the core: Alkene_to_1,2-birad
Created new species: C6H9JJJ(366)
Created new reaction: C6H9J(15) --> C6H9JJJ(366)
-Memory used: 88735744
-Free memory: 30045544
+Memory used: 88739840
+Free memory: 24082168
+After garbage collection:
+Memory used: 108826624
+Free memory: 54938456
Generating pressure dependent network for C6H9J(15): Cyclic_Ether_Formation
Generating pressure dependent network for C6H9J(15): intra_OH_migration
Generating pressure dependent network for C6H9J(15): Beta_Scission
@@ -3153,46 +3157,43 @@ Generating pressure dependent network for C6H9J(15): Intra_R_Add_Endocyclic
Generating pressure dependent network for C6H9J(15): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for C6H9J(15): 1,2-Birad_to_alkene
Generating pressure dependent network for C6H9J(15): Alkene_to_1,2-birad
-Memory used: 88735744
-Free memory: 23738936
-After garbage collection:
-Memory used: 108445696
-Free memory: 54787968
+Memory used: 108826624
+Free memory: 48427528
Solving PDepNetwork #187 (C6H9J)
PDepNetwork #187 (C6H9J) solved: 78 included and 234 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 36 exceeded the model enlargement criterion.
-ODE solver integrated to 1.008752218965922E-4 sec.
-After ODE: from 0.0 SEC to 1.008752218965922E-4SEC
+ODE solver integrated to 1.008867785287097E-4 sec.
+After ODE: from 0.0 SEC to 1.008867785287097E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 4.007505E-09 -2.029790E-05
- 2 CH4 9.387346E-07 1.349708E-06
- 3 H2 1.414636E-07 9.471659E-06
- 14 CH3J 1.519556E-09 8.892240E-06
- 13 C5H7J 9.019901E-10 2.018313E-06
- 5 HJ 1.734596E-11 7.888903E-08
- 112 C5H6 5.218645E-10 5.414530E-06
- 135 C5H5J 1.806518E-10 5.147200E-06
- 15 C6H9J 5.514871E-10 7.702508E-06
+ 1 HXD13 4.007406E-09 -2.029631E-05
+ 2 CH4 9.387346E-07 1.350757E-06
+ 3 H2 1.414637E-07 9.470973E-06
+ 14 CH3J 1.519547E-09 8.890257E-06
+ 13 C5H7J 9.019599E-10 2.017540E-06
+ 5 HJ 1.734549E-11 7.886632E-08
+ 112 C5H6 5.219020E-10 5.413958E-06
+ 135 C5H5J 1.806874E-10 5.147418E-06
+ 15 C6H9J 5.515433E-10 7.702048E-06
For reaction system: 1 out of 1
-At this time: 1.008752218965922E-4SEC
-Conversion of HXD13 is:0.3499650935368207
-Running Time is: 1.6052 minutes.
+At this time: 1.008867785287097E-4SEC
+Conversion of HXD13 is:0.34998115159239807
+Running Time is: 1.8582666666666665 minutes.
The model core has 12 reactions and 9 species.
The model edge has 280 reactions and 357 species.
After garbage collection:
-Memory used: 108855296
-Free memory: 55300840
-Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3246038270129609E-5
+Memory used: 109023232
+Free memory: 55465968
+Exceeded largest permitted flux for convergence (tolerance=0.5): 1.3244867030388842E-5
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 357
Enlarging reaction model
-Time: 1.008752218965922E-4SEC
-Rmin: 1.3246038270129609E-5
-Unreacted species C6H8 has highest flux: 1.3749118593196549E-5
-Network 202 has highest leak flux: 8.380156353537784E-6
+Time: 1.008867785287097E-4SEC
+Rmin: 1.3244867030388842E-5
+Unreacted species C6H8 has highest flux: 1.3750838529840142E-5
+Network 202 has highest leak flux: 8.380961310281846E-6
Add a new reacted Species: C6H8(274)
Species 274 Name: C6H8
@@ -3257,7 +3258,7 @@ Created new reaction: C6H8(274) + C5H7J(13) --> C11H15J(377)
Created new species: C11H15J(378)
Created new reaction: C6H8(274) + C5H7J(13) --> C11H15J(378)
Created new reaction: C6H8(274) + HJ(5) --> C6H9J(16)
-Created new reaction: C6H8(274) + HJ(5) --> C6H9J(358)
+Created new reaction: C6H8(274) + HJ(5) --> C6H9J(355)
Created new species: C11H13J(379)
Created new reaction: C6H8(274) + C5H5J(135) --> C11H13J(379)
Created new species: C11H13J(380)
@@ -3301,12 +3302,12 @@ Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(16) + C6H9J(8)
Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(16) + C6H9J(9)
Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(16) + C6H9J(12)
Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(16) + C6H9J(16)
-Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(358) + C6H9J(4)
-Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(358) + C6H9J(8)
-Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(358) + C6H9J(9)
-Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(358) + C6H9J(12)
-Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(358) + C6H9J(15)
-Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(358) + C6H9J(16)
+Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(355) + C6H9J(4)
+Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(355) + C6H9J(8)
+Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(355) + C6H9J(9)
+Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(355) + C6H9J(12)
+Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(355) + C6H9J(15)
+Created new reaction: C6H8(274) + HXD13(1) --> C6H9J(355) + C6H9J(16)
Created new reaction: HXD13(1) + C6H8(274) --> C6H11J(17) + C6H7J(367)
Created new reaction: HXD13(1) + C6H8(274) --> C6H11J(17) + C6H7J(368)
Created new reaction: HXD13(1) + C6H8(274) --> C6H11J(17) + C6H7J(369)
@@ -3320,21 +3321,21 @@ Created new reaction: HXD13(1) + C6H8(274) --> C6H11J(20) + C6H7J(367)
Created new reaction: HXD13(1) + C6H8(274) --> C6H11J(20) + C6H7J(368)
Created new reaction: HXD13(1) + C6H8(274) --> C6H11J(20) + C6H7J(369)
Created new reaction: C6H8(274) + CH4(2) --> C6H9J(16) + CH3J(14)
-Created new reaction: C6H8(274) + CH4(2) --> C6H9J(358) + CH3J(14)
+Created new reaction: C6H8(274) + CH4(2) --> C6H9J(355) + CH3J(14)
Created new reaction: C6H8(274) + H2(3) --> C6H9J(16) + HJ(5)
-Created new reaction: C6H8(274) + H2(3) --> C6H9J(358) + HJ(5)
+Created new reaction: C6H8(274) + H2(3) --> C6H9J(355) + HJ(5)
Created new reaction: C6H8(274) + CH3J(14) --> C6H9J(15) + CH2JJ(37)
Created new reaction: C6H8(274) + CH3J(14) --> C6H9J(16) + CH2JJ(37)
-Created new reaction: C6H8(274) + CH3J(14) --> C6H9J(358) + CH2JJ(37)
+Created new reaction: C6H8(274) + CH3J(14) --> C6H9J(355) + CH2JJ(37)
Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(15) + C5H6JJ(39)
Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(15) + C5H6JJ(40)
Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(15) + C5H6JJ(41)
Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(16) + C5H6JJ(39)
Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(16) + C5H6JJ(40)
Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(16) + C5H6JJ(41)
-Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(358) + C5H6JJ(39)
-Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(358) + C5H6JJ(40)
-Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(358) + C5H6JJ(41)
+Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(355) + C5H6JJ(39)
+Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(355) + C5H6JJ(40)
+Created new reaction: C6H8(274) + C5H7J(13) --> C6H9J(355) + C5H6JJ(41)
Created new reaction: C5H7J(13) + C6H8(274) --> C5H8JJ(65) + C6H7J(367)
Created new reaction: C5H7J(13) + C6H8(274) --> C5H8JJ(65) + C6H7J(368)
Created new reaction: C5H7J(13) + C6H8(274) --> C5H8JJ(65) + C6H7J(369)
@@ -3349,18 +3350,18 @@ Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(15) + C5H5J(134)
Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(16) + C5H5J(133)
Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(16) + C5H5J(134)
Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(16) + C5H5J(135)
-Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(358) + C5H5J(133)
-Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(358) + C5H5J(134)
-Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(358) + C5H5J(135)
+Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(355) + C5H5J(133)
+Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(355) + C5H5J(134)
+Created new reaction: C6H8(274) + C5H6(112) --> C6H9J(355) + C5H5J(135)
Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(91) + C6H7J(367)
Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(91) + C6H7J(368)
Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(91) + C6H7J(369)
-Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(118) + C6H7J(367)
-Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(118) + C6H7J(368)
-Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(118) + C6H7J(369)
+Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(117) + C6H7J(367)
+Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(117) + C6H7J(368)
+Created new reaction: C5H6(112) + C6H8(274) --> C5H7J(117) + C6H7J(369)
Created new reaction: C6H8(274) + C5H5J(135) --> C6H9J(15) + C5H4JJ(155)
Created new reaction: C6H8(274) + C5H5J(135) --> C6H9J(16) + C5H4JJ(155)
-Created new reaction: C6H8(274) + C5H5J(135) --> C6H9J(358) + C5H4JJ(155)
+Created new reaction: C6H8(274) + C5H5J(135) --> C6H9J(355) + C5H4JJ(155)
Created new reaction: C5H5J(135) + C6H8(274) --> C5H6JJ(114) + C6H7J(367)
Created new reaction: C5H5J(135) + C6H8(274) --> C5H6JJ(114) + C6H7J(368)
Created new reaction: C5H5J(135) + C6H8(274) --> C5H6JJ(114) + C6H7J(369)
@@ -3374,11 +3375,11 @@ Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(16) + C6H8JJ(189)
Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(16) + C6H8JJ(190)
Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(16) + C6H8JJ(191)
Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(16) + C6H8JJ(192)
-Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(358) + C6H8JJ(188)
-Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(358) + C6H8JJ(189)
-Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(358) + C6H8JJ(190)
-Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(358) + C6H8JJ(191)
-Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(358) + C6H8JJ(192)
+Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(355) + C6H8JJ(188)
+Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(355) + C6H8JJ(189)
+Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(355) + C6H8JJ(190)
+Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(355) + C6H8JJ(191)
+Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(355) + C6H8JJ(192)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(215) + C6H7J(367)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(215) + C6H7J(368)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(215) + C6H7J(369)
@@ -3393,7 +3394,7 @@ Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(218) + C6H7J(368)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(218) + C6H7J(369)
Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(15) + C6H8JJ(194)
Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(16) + C6H8JJ(194)
-Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(358) + C6H8JJ(194)
+Created new reaction: C6H8(274) + C6H9J(15) --> C6H9J(355) + C6H8JJ(194)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(31) + C6H7J(367)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(31) + C6H7J(368)
Created new reaction: C6H9J(15) + C6H8(274) --> C6H10JJ(31) + C6H7J(369)
@@ -3406,9 +3407,9 @@ Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(15) + C6H7J(369)
Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(16) + C6H7J(367)
Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(16) + C6H7J(368)
Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(16) + C6H7J(369)
-Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(358) + C6H7J(367)
-Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(358) + C6H7J(368)
-Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(358) + C6H7J(369)
+Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(355) + C6H7J(367)
+Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(355) + C6H7J(368)
+Created new reaction: C6H8(274) + C6H8(274) --> C6H9J(355) + C6H7J(369)
Reacting C6H8(274) with the core: 1,2_Insertion
Reacting C6H8(274) with the core: 1,1_Elimination
Reacting C6H8(274) with the core: 1,3_Insertion_CO2
@@ -3556,8 +3557,8 @@ Reacting C6H8(274) with the core: Ring_Open_Endo_Cycli_Radical
Reacting C6H8(274) with the core: 1,2-Birad_to_alkene
Reacting C6H8(274) with the core: Alkene_to_1,2-birad
Created new reaction: C6H8(274) --> C6H8JJ(192)
-Memory used: 108855296
-Free memory: 44283808
+Memory used: 109023232
+Free memory: 42687720
Generating pressure dependent network for C6H8(274): Cyclic_Ether_Formation
Generating pressure dependent network for C6H8(274): intra_OH_migration
Generating pressure dependent network for C6H8(274): Beta_Scission
@@ -3582,44 +3583,44 @@ Generating pressure dependent network for C6H8(274): Intra_R_Add_Endocyclic
Generating pressure dependent network for C6H8(274): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for C6H8(274): 1,2-Birad_to_alkene
Generating pressure dependent network for C6H8(274): Alkene_to_1,2-birad
-Memory used: 108855296
-Free memory: 49005336
+Memory used: 109023232
+Free memory: 46690824
Solving PDepNetwork #291 (C6H8)
PDepNetwork #291 (C6H8) solved: 10 included and 5 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 191 exceeded the model enlargement criterion.
-ODE solver integrated to 2.232819851112227E-4 sec.
-After ODE: from 0.0 SEC to 2.232819851112227E-4SEC
+ODE solver integrated to 2.2333564534361244E-4 sec.
+After ODE: from 0.0 SEC to 2.2333564534361244E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 2.226398E-09 -1.072669E-05
- 2 CH4 9.395496E-07 6.355527E-06
- 3 H2 1.426149E-07 8.233789E-06
- 14 CH3J 1.613848E-09 -1.078133E-06
- 13 C5H7J 7.864564E-10 -2.333008E-06
- 5 HJ 1.763996E-11 -2.129921E-08
- 112 C5H6 1.031467E-09 2.750916E-06
- 135 C5H5J 9.393743E-10 6.453052E-06
- 15 C6H9J 3.975230E-10 -1.525891E-06
- 274 C6H8 7.806809E-10 5.371156E-06
+ 1 HXD13 2.225989E-09 -1.072386E-05
+ 2 CH4 9.395500E-07 6.354884E-06
+ 3 H2 1.426152E-07 8.231967E-06
+ 14 CH3J 1.613686E-09 -1.078835E-06
+ 13 C5H7J 7.863143E-10 -2.333063E-06
+ 5 HJ 1.763769E-11 -2.130526E-08
+ 112 C5H6 1.031601E-09 2.750270E-06
+ 135 C5H5J 9.396323E-10 6.452032E-06
+ 15 C6H9J 3.974516E-10 -1.526011E-06
+ 274 C6H8 7.809103E-10 5.370168E-06
For reaction system: 1 out of 1
-At this time: 2.232819851112227E-4SEC
-Conversion of HXD13 is:0.6388684406221568
-Running Time is: 1.7773 minutes.
+At this time: 2.2333564534361244E-4SEC
+Conversion of HXD13 is:0.6389347404765955
+Running Time is: 2.0300333333333334 minutes.
The model core has 17 reactions and 10 species.
The model edge has 349 reactions and 438 species.
After garbage collection:
-Memory used: 116432896
-Free memory: 58331416
-Exceeded largest permitted flux for convergence (tolerance=0.5): 8.806853293612985E-6
+Memory used: 116416512
+Free memory: 58325000
+Exceeded largest permitted flux for convergence (tolerance=0.5): 8.805092592764637E-6
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 438
Enlarging reaction model
-Time: 2.232819851112227E-4SEC
-Rmin: 8.806853293612985E-6
-Unreacted species C6H8JJ has highest flux: 6.42390089836803E-6
-Network 103 has highest leak flux: 8.824241449861026E-6
+Time: 2.2333564534361244E-4SEC
+Rmin: 8.805092592764637E-6
+Unreacted species C6H8JJ has highest flux: 6.422029057799323E-6
+Network 103 has highest leak flux: 8.829088419487543E-6
Add a new included Species: C10H10(173) (included =false) to network 103
Here's the # of networks: 349
@@ -3658,45 +3659,45 @@ Generating pressure dependent network for SPC(173): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for SPC(173): 1,2-Birad_to_alkene
Generating pressure dependent network for SPC(173): Alkene_to_1,2-birad
Created new reaction: C10H10(173) --> C10H10JJ(168)
-Memory used: 116629504
-Free memory: 51458176
+Memory used: 116613120
+Free memory: 51458920
Here's the # of networks: 349
Solving PDepNetwork #103 (C10H10)
PDepNetwork #103 (C10H10) solved: 10 included and 15 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 192 exceeded the model enlargement criterion.
-ODE solver integrated to 2.407598138989437E-4 sec.
-After ODE: from 0.0 SEC to 2.407598138989437E-4SEC
+ODE solver integrated to 2.4081768160539983E-4 sec.
+After ODE: from 0.0 SEC to 2.4081768160539983E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 2.046866E-09 -9.830890E-06
- 2 CH4 9.396585E-07 6.098680E-06
- 3 H2 1.427549E-07 7.776362E-06
- 14 CH3J 1.593111E-09 -1.279501E-06
- 13 C5H7J 7.448887E-10 -2.412585E-06
- 5 HJ 1.724599E-11 -2.359734E-08
- 112 C5H6 1.077162E-09 2.482538E-06
- 135 C5H5J 1.050312E-09 6.234354E-06
- 15 C6H9J 3.703359E-10 -1.573568E-06
- 274 C6H8 8.721589E-10 5.090398E-06
+ 1 HXD13 2.046462E-09 -9.828157E-06
+ 2 CH4 9.396589E-07 6.097850E-06
+ 3 H2 1.427552E-07 7.774457E-06
+ 14 CH3J 1.592934E-09 -1.279958E-06
+ 13 C5H7J 7.447371E-10 -2.412473E-06
+ 5 HJ 1.724355E-11 -2.360048E-08
+ 112 C5H6 1.077296E-09 2.481929E-06
+ 135 C5H5J 1.050578E-09 6.233189E-06
+ 15 C6H9J 3.702576E-10 -1.573508E-06
+ 274 C6H8 8.723918E-10 5.089271E-06
For reaction system: 1 out of 1
-At this time: 2.407598138989437E-4SEC
-Conversion of HXD13 is:0.6679893505872401
-Running Time is: 1.8515000000000001 minutes.
+At this time: 2.4081768160539983E-4SEC
+Conversion of HXD13 is:0.6680547740125491
+Running Time is: 2.1213666666666664 minutes.
The model core has 17 reactions and 10 species.
The model edge has 350 reactions and 443 species.
After garbage collection:
-Memory used: 116912128
-Free memory: 58523120
-Exceeded largest permitted flux for convergence (tolerance=0.5): 8.294407548554641E-6
+Memory used: 116895744
+Free memory: 58516704
+Exceeded largest permitted flux for convergence (tolerance=0.5): 8.292567874206732E-6
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 443
Enlarging reaction model
-Time: 2.407598138989437E-4SEC
-Rmin: 8.294407548554641E-6
-Unreacted species C6H8JJ has highest flux: 5.884475809648162E-6
-Network 100 has highest leak flux: 8.461483492795509E-6
+Time: 2.4081768160539983E-4SEC
+Rmin: 8.292567874206732E-6
+Unreacted species C6H8JJ has highest flux: 5.882504182650464E-6
+Network 100 has highest leak flux: 8.46268230722888E-6
Add a new included Species: C6H8(170) (included =false) to network 100
Here's the # of networks: 349
@@ -3736,45 +3737,45 @@ Generating pressure dependent network for C6H8(170): Ring_Open_Endo_Cycli_Radica
Generating pressure dependent network for C6H8(170): 1,2-Birad_to_alkene
Generating pressure dependent network for C6H8(170): Alkene_to_1,2-birad
Created new reaction: C6H8(170) --> C6H8JJ(160)
-Memory used: 116912128
-Free memory: 52698296
+Memory used: 116895744
+Free memory: 52686952
Here's the # of networks: 349
Solving PDepNetwork #100 (C6H8)
PDepNetwork #100 (C6H8) solved: 15 included and 18 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 199 exceeded the model enlargement criterion.
-ODE solver integrated to 2.538681854897346E-4 sec.
-After ODE: from 0.0 SEC to 2.538681854897346E-4SEC
+ODE solver integrated to 2.5392920880174045E-4 sec.
+After ODE: from 0.0 SEC to 2.5392920880174045E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 1.922111E-09 -9.210436E-06
- 2 CH4 9.397370E-07 5.882295E-06
- 3 H2 1.428545E-07 7.427361E-06
- 14 CH3J 1.575653E-09 -1.377809E-06
- 13 C5H7J 7.130956E-10 -2.433326E-06
- 5 HJ 1.692910E-11 -2.467166E-08
- 112 C5H6 1.108482E-09 2.298522E-06
- 135 C5H5J 1.130818E-09 6.045889E-06
- 15 C6H9J 3.496997E-10 -1.570396E-06
- 274 C6H8 9.373917E-10 4.860510E-06
+ 1 HXD13 1.921713E-09 -9.207778E-06
+ 2 CH4 9.397374E-07 5.881357E-06
+ 3 H2 1.428548E-07 7.425411E-06
+ 14 CH3J 1.575467E-09 -1.378114E-06
+ 13 C5H7J 7.129386E-10 -2.433107E-06
+ 5 HJ 1.692655E-11 -2.467295E-08
+ 112 C5H6 1.108616E-09 2.297938E-06
+ 135 C5H5J 1.131087E-09 6.044634E-06
+ 15 C6H9J 3.496179E-10 -1.570231E-06
+ 274 C6H8 9.376251E-10 4.859310E-06
For reaction system: 1 out of 1
-At this time: 2.538681854897346E-4SEC
-Conversion of HXD13 is:0.6882250614485748
-Running Time is: 1.9342333333333335 minutes.
+At this time: 2.5392920880174045E-4SEC
+Conversion of HXD13 is:0.688289623800886
+Running Time is: 2.20165 minutes.
The model core has 17 reactions and 10 species.
The model edge has 351 reactions and 448 species.
After garbage collection:
-Memory used: 117207040
-Free memory: 58640840
-Exceeded largest permitted flux for convergence (tolerance=0.5): 7.911162245309275E-6
+Memory used: 117211136
+Free memory: 58641856
+Exceeded largest permitted flux for convergence (tolerance=0.5): 7.909278245309919E-6
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 448
Enlarging reaction model
-Time: 2.538681854897346E-4SEC
-Rmin: 7.911162245309275E-6
-Unreacted species C6H8JJ has highest flux: 5.478938485299317E-6
-Network 102 has highest leak flux: 8.063813475919266E-6
+Time: 2.5392920880174045E-4SEC
+Rmin: 7.909278245309919E-6
+Unreacted species C6H8JJ has highest flux: 5.47693774848648E-6
+Network 102 has highest leak flux: 8.063955211166411E-6
Add a new included Species: C10H12(172) (included =false) to network 102
Here's the # of networks: 349
@@ -3822,45 +3823,45 @@ Generating pressure dependent network for SPC(172): 1,2-Birad_to_alkene
Generating pressure dependent network for SPC(172): Alkene_to_1,2-birad
Created new reaction: C10H12(172) --> C10H12JJ(164)
Created new reaction: C10H12(172) --> C10H12JJ(165)
-Memory used: 117207040
-Free memory: 48778016
+Memory used: 117211136
+Free memory: 48933584
Here's the # of networks: 349
Solving PDepNetwork #102 (C10H12)
PDepNetwork #102 (C10H12) solved: 36 included and 36 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 25 exceeded the model enlargement criterion.
-ODE solver integrated to 3.194100434436886E-4 sec.
-After ODE: from 0.0 SEC to 3.194100434436886E-4SEC
+ODE solver integrated to 3.151163357179967E-4 sec.
+After ODE: from 0.0 SEC to 3.151163357179967E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 1.406540E-09 -6.664091E-06
- 2 CH4 9.400846E-07 4.722729E-06
- 3 H2 1.432848E-07 5.728441E-06
- 14 CH3J 1.479287E-09 -1.483880E-06
- 13 C5H7J 5.580820E-10 -2.233593E-06
- 5 HJ 1.526613E-11 -2.501306E-08
- 112 C5H6 1.233571E-09 1.567621E-06
- 135 C5H5J 1.492264E-09 4.961175E-06
- 15 C6H9J 2.537928E-10 -1.313986E-06
- 274 C6H8 1.216822E-09 3.675937E-06
+ 1 HXD13 1.435610E-09 -6.806357E-06
+ 2 CH4 9.400642E-07 4.797455E-06
+ 3 H2 1.432598E-07 5.833962E-06
+ 14 CH3J 1.485571E-09 -1.488961E-06
+ 13 C5H7J 5.677253E-10 -2.256202E-06
+ 5 HJ 1.537294E-11 -2.515331E-08
+ 112 C5H6 1.226765E-09 1.607093E-06
+ 135 C5H5J 1.470687E-09 5.034633E-06
+ 15 C6H9J 2.595002E-10 -1.336485E-06
+ 274 C6H8 1.200813E-09 3.750245E-06
For reaction system: 1 out of 1
-At this time: 3.194100434436886E-4SEC
-Conversion of HXD13 is:0.7718529961455782
-Running Time is: 2.018133333333333 minutes.
+At this time: 3.151163357179967E-4SEC
+Conversion of HXD13 is:0.7671377583805478
+Running Time is: 2.2959 minutes.
The model core has 17 reactions and 10 species.
The model edge has 352 reactions and 457 species.
After garbage collection:
-Memory used: 118206464
-Free memory: 59088968
-Exceeded largest permitted flux for convergence (tolerance=0.5): 6.103903515978434E-6
+Memory used: 118210560
+Free memory: 59089984
+Exceeded largest permitted flux for convergence (tolerance=0.5): 6.214219213146339E-6
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 457
Enlarging reaction model
-Time: 3.194100434436886E-4SEC
-Rmin: 6.103903515978434E-6
-Unreacted species C5H4 has highest flux: 6.1862515613285144E-6
-Network 99 has highest leak flux: 4.597566962077744E-6
+Time: 3.151163357179967E-4SEC
+Rmin: 6.214219213146339E-6
+Unreacted species C5H4 has highest flux: 6.242742063684542E-6
+Network 39 has highest leak flux: 4.264946834838893E-6
Add a new reacted Species: C5H4(169)
Species 169 Name: C5H4
@@ -3991,8 +3992,8 @@ Created new reaction: C5H4(169) + C5H6(112) --> C5H5J(133) + C5H5J(134)
Created new reaction: C5H4(169) + C5H6(112) --> C5H5J(134) + C5H5J(134)
Created new reaction: C5H6(112) + C5H4(169) --> C5H7J(91) + C5H3J(468)
Created new reaction: C5H6(112) + C5H4(169) --> C5H7J(91) + C5H3J(469)
-Created new reaction: C5H6(112) + C5H4(169) --> C5H7J(118) + C5H3J(468)
-Created new reaction: C5H6(112) + C5H4(169) --> C5H7J(118) + C5H3J(469)
+Created new reaction: C5H6(112) + C5H4(169) --> C5H7J(117) + C5H3J(468)
+Created new reaction: C5H6(112) + C5H4(169) --> C5H7J(117) + C5H3J(469)
Created new reaction: C5H4(169) + C5H5J(135) --> C5H5J(135) + C5H4JJ(155)
Created new reaction: C5H4(169) + C5H5J(135) --> C5H5J(133) + C5H4JJ(155)
Created new reaction: C5H4(169) + C5H5J(135) --> C5H5J(134) + C5H4JJ(155)
@@ -4041,8 +4042,8 @@ Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(15) + C5H3J(468)
Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(15) + C5H3J(469)
Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(16) + C5H3J(468)
Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(16) + C5H3J(469)
-Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(358) + C5H3J(468)
-Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(358) + C5H3J(469)
+Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(355) + C5H3J(468)
+Created new reaction: C6H8(274) + C5H4(169) --> C6H9J(355) + C5H3J(469)
Created new reaction: C5H4(169) + C5H4(169) --> C5H5J(135) + C5H3J(468)
Created new reaction: C5H4(169) + C5H4(169) --> C5H5J(135) + C5H3J(469)
Created new reaction: C5H4(169) + C5H4(169) --> C5H5J(133) + C5H3J(468)
@@ -4110,8 +4111,8 @@ Reacting C5H4(169) with the core: Ring_Open_Endo_Cycli_Radical
Reacting C5H4(169) with the core: 1,2-Birad_to_alkene
Reacting C5H4(169) with the core: Alkene_to_1,2-birad
Created new reaction: C5H4(169) --> C5H4JJ(155)
-Memory used: 118206464
-Free memory: 46382008
+Memory used: 118210560
+Free memory: 45334360
Generating pressure dependent network for C5H4(169): Cyclic_Ether_Formation
Generating pressure dependent network for C5H4(169): intra_OH_migration
Generating pressure dependent network for C5H4(169): Beta_Scission
@@ -4136,123 +4137,149 @@ Generating pressure dependent network for C5H4(169): Intra_R_Add_Endocyclic
Generating pressure dependent network for C5H4(169): Ring_Open_Endo_Cycli_Radical
Generating pressure dependent network for C5H4(169): 1,2-Birad_to_alkene
Generating pressure dependent network for C5H4(169): Alkene_to_1,2-birad
-Memory used: 118206464
-Free memory: 55952344
+Memory used: 118210560
+Free memory: 54895056
Solving PDepNetwork #372 (C5H4)
PDepNetwork #372 (C5H4) solved: 3 included and 3 nonincluded net reactions.
Solving reaction system...
DEBUG: DASSL Fortran code found that edge entity 205 exceeded the model enlargement criterion.
-ODE solver integrated to 4.637986369029951E-4 sec.
-After ODE: from 0.0 SEC to 4.637986369029951E-4SEC
+ODE solver integrated to 5.023081690907846E-4 sec.
+After ODE: from 0.0 SEC to 5.023081690907846E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 7.834278E-10 -3.250212E-06
- 2 CH4 9.408636E-07 3.556829E-06
- 3 H2 1.441280E-07 3.941001E-06
- 14 CH3J 1.053743E-09 -1.823084E-06
- 13 C5H7J 3.168456E-10 -1.303334E-06
- 5 HJ 1.063269E-11 -2.193126E-08
- 112 C5H6 1.344911E-09 5.271619E-07
- 135 C5H5J 1.207174E-09 5.987066E-08
- 15 C6H9J 1.347379E-10 -5.960222E-07
- 274 C6H8 1.463789E-09 1.440335E-06
- 169 C5H4 9.092613E-10 3.117816E-06
+ 1 HXD13 6.670087E-10 -2.732402E-06
+ 2 CH4 9.409781E-07 3.112606E-06
+ 3 H2 1.442977E-07 3.532413E-06
+ 14 CH3J 9.969522E-10 -1.653929E-06
+ 13 C5H7J 2.701005E-10 -1.111775E-06
+ 5 HJ 9.970007E-12 -1.958667E-08
+ 112 C5H6 1.346754E-09 3.255849E-07
+ 135 C5H5J 1.193039E-09 -2.431281E-07
+ 15 C6H9J 1.143938E-10 -4.909783E-07
+ 274 C6H8 1.515891E-09 1.173561E-06
+ 169 C5H4 1.052784E-09 3.075282E-06
For reaction system: 1 out of 1
-At this time: 4.637986369029951E-4SEC
-Conversion of HXD13 is:0.8729245599697675
-Running Time is: 2.11285 minutes.
+At this time: 5.023081690907846E-4SEC
+Conversion of HXD13 is:0.891808252030408
+Running Time is: 2.3955833333333336 minutes.
The model core has 22 reactions and 11 species.
The model edge has 415 reactions and 485 species.
After garbage collection:
-Memory used: 120766464
-Free memory: 60064184
-Exceeded largest permitted flux for convergence (tolerance=0.5): 3.748375002931908E-6
+Memory used: 120770560
+Free memory: 60066664
+Exceeded largest permitted flux for convergence (tolerance=0.5): 3.348319453204664E-6
PDep Pruning DEBUG:
The number of species in the model's edge, after pruning: 485
Enlarging reaction model
-Time: 4.637986369029951E-4SEC
-Rmin: 3.748375002931908E-6
-Unreacted species C5H5J has highest flux: 1.6639400548372087E-6
-Network 99 has highest leak flux: 3.768239271139782E-6
+Time: 5.023081690907846E-4SEC
+Rmin: 3.348319453204664E-6
+Unreacted species C5H5J has highest flux: 1.6468367939516602E-6
+Network 99 has highest leak flux: 3.41798210243226E-6
-Add a new included Species: C5H5J(133) (included =false) to network 99
+Add a new included Species: C5H5J(186) (included =false) to network 99
+Here's the # of networks: 387
+Generating pressure dependent network for C5H5J(186): Cyclic_Ether_Formation
+Generating pressure dependent network for C5H5J(186): intra_OH_migration
+Generating pressure dependent network for C5H5J(186): Beta_Scission
+Created new species: C5H4(497)
+Created new reaction: C5H5J(186) --> C5H4(497) + HJ(5)
+Created new species: C5H4(498)
+Created new reaction: C5H5J(186) --> C5H4(498) + HJ(5)
+Generating pressure dependent network for C5H5J(186): Bond_Dissociation
+Created new species: C5H4JJ(499)
+Created new reaction: C5H5J(186) --> C5H4JJ(499) + HJ(5)
+Created new species: C5H4JJ(500)
+Created new reaction: C5H5J(186) --> C5H4JJ(500) + HJ(5)
+Created new species: C5H4JJ(501)
+Created new reaction: C5H5J(186) --> C5H4JJ(501) + HJ(5)
+Created new species: C5H4JJ(502)
+Created new reaction: C5H5J(186) --> C5H4JJ(502) + HJ(5)
+Generating pressure dependent network for C5H5J(186): 1,1_Elimination
+Generating pressure dependent network for C5H5J(186): 1,2_Elimination_CO2
+Generating pressure dependent network for C5H5J(186): 1,2_Elimination_ROR
+Generating pressure dependent network for C5H5J(186): Three_Ring_Cleavage
+Generating pressure dependent network for C5H5J(186): Four_Ring_Cleavage_Cd
+Generating pressure dependent network for C5H5J(186): Four_Ring_Cleavage_CO
+Generating pressure dependent network for C5H5J(186): Four_Ring_Cleavage_CCO
+Generating pressure dependent network for C5H5J(186): Retro_Diels_Alder_Addition
+Generating pressure dependent network for C5H5J(186): intra_H_migration
+Created new species: C5H5J(503)
+Created new reaction: C5H5J(186) --> C5H5J(503)
+Created new species: C5H5J(504)
+Created new reaction: C5H5J(503) --> C5H5J(186)
+Created new species: C5H5J(505)
+Created new reaction: C5H5J(186) --> C5H5J(504)
+Created new reaction: C5H5J(186) --> C5H5J(505)
+Created new reaction: C5H5J(505) --> C5H5J(186)
+Created new species: C5H5J(506)
+Created new reaction: C5H5J(186) --> C5H5J(506)
+Created new reaction: C5H5J(506) --> C5H5J(186)
+Created new species: C5H5J(507)
+Created new species: C5H5J(508)
+Created new reaction: C5H5J(186) --> C5H5J(507)
+Created new reaction: C5H5J(186) --> C5H5J(508)
+Created new reaction: C5H5J(508) --> C5H5J(186)
+Generating pressure dependent network for C5H5J(186): HO2_Elimination_from_PeroxyRadical
+Generating pressure dependent network for C5H5J(186): Birad_recombination
+Generating pressure dependent network for C5H5J(186): Ring_Open
+Created new species: C5H5JJJ(509)
+Created new reaction: C5H5J(186) --> C5H5JJJ(509)
+Created new species: C5H5JJJ(510)
+Created new reaction: C5H5J(186) --> C5H5JJJ(510)
+Created new species: C5H5JJJ(511)
+Created new reaction: C5H5J(186) --> C5H5JJJ(511)
+Created new species: C5H5JJJ(512)
+Created new reaction: C5H5J(186) --> C5H5JJJ(512)
+Generating pressure dependent network for C5H5J(186): RO_Bond_Dissociation
+Generating pressure dependent network for C5H5J(186): COM_Elimination_From_Carbonyl
+Generating pressure dependent network for C5H5J(186): Intra_R_Add_Exocyclic
+Created new species: C5H5J(513)
+Created new reaction: C5H5J(186) --> C5H5J(513)
+Generating pressure dependent network for C5H5J(186): Ring_Open_Exo_Cycli_Radical
+Created new species: C5H5J(514)
+Created new reaction: C5H5J(186) --> C5H5J(514)
+Generating pressure dependent network for C5H5J(186): Intra_R_Add_Endocyclic
+Created new reaction: C5H5J(186) --> C5H5J(513)
+Generating pressure dependent network for C5H5J(186): Ring_Open_Endo_Cycli_Radical
+Created new reaction: C5H5J(186) --> C5H5J(514)
+Generating pressure dependent network for C5H5J(186): 1,2-Birad_to_alkene
+Generating pressure dependent network for C5H5J(186): Alkene_to_1,2-birad
+Memory used: 120770560
+Free memory: 55763608
Here's the # of networks: 387
-Generating pressure dependent network for C5H5J(133): Cyclic_Ether_Formation
-Generating pressure dependent network for C5H5J(133): intra_OH_migration
-Generating pressure dependent network for C5H5J(133): Beta_Scission
-Created new reaction: C5H5J(133) --> C5H4(180) + HJ(5)
-Generating pressure dependent network for C5H5J(133): Bond_Dissociation
-Created new reaction: C5H5J(133) --> C5H4JJ(182) + HJ(5)
-Created new reaction: C5H5J(133) --> C5H4JJ(184) + HJ(5)
-Created new species: C5H4JJ(497)
-Created new reaction: C5H5J(133) --> C5H4JJ(497) + HJ(5)
-Created new reaction: C5H5J(133) --> C5H4JJ(155) + HJ(5)
-Generating pressure dependent network for C5H5J(133): 1,1_Elimination
-Generating pressure dependent network for C5H5J(133): 1,2_Elimination_CO2
-Generating pressure dependent network for C5H5J(133): 1,2_Elimination_ROR
-Generating pressure dependent network for C5H5J(133): Three_Ring_Cleavage
-Generating pressure dependent network for C5H5J(133): Four_Ring_Cleavage_Cd
-Generating pressure dependent network for C5H5J(133): Four_Ring_Cleavage_CO
-Generating pressure dependent network for C5H5J(133): Four_Ring_Cleavage_CCO
-Generating pressure dependent network for C5H5J(133): Retro_Diels_Alder_Addition
-Generating pressure dependent network for C5H5J(133): intra_H_migration
-Generating pressure dependent network for C5H5J(133): HO2_Elimination_from_PeroxyRadical
-Generating pressure dependent network for C5H5J(133): Birad_recombination
-Generating pressure dependent network for C5H5J(133): Ring_Open
-Generating pressure dependent network for C5H5J(133): RO_Bond_Dissociation
-Generating pressure dependent network for C5H5J(133): COM_Elimination_From_Carbonyl
-Generating pressure dependent network for C5H5J(133): Intra_R_Add_Exocyclic
-Created new species: C5H5J(498)
-Created new reaction: C5H5J(133) --> C5H5J(498)
-Created new species: C5H5J(499)
-Created new reaction: C5H5J(133) --> C5H5J(499)
-Generating pressure dependent network for C5H5J(133): Ring_Open_Exo_Cycli_Radical
-Generating pressure dependent network for C5H5J(133): Intra_R_Add_Endocyclic
-Created new reaction: C5H5J(133) --> C5H5J(499)
-Created new reaction: C5H5J(133) --> C5H5J(498)
-Generating pressure dependent network for C5H5J(133): Ring_Open_Endo_Cycli_Radical
-Created new species: C5H5J(500)
-Created new reaction: C5H5J(133) --> C5H5J(500)
-Generating pressure dependent network for C5H5J(133): 1,2-Birad_to_alkene
-Generating pressure dependent network for C5H5J(133): Alkene_to_1,2-birad
-Created new species: C5H5JJJ(501)
-Created new reaction: C5H5J(133) --> C5H5JJJ(501)
-Memory used: 120766464
-Free memory: 44326960
-Here's the # of networks: 386
Solving PDepNetwork #99 (C5H5J)
-PDepNetwork #99 (C5H5J) solved: 55 included and 88 nonincluded net reactions.
+PDepNetwork #99 (C5H5J) solved: 120 included and 256 nonincluded net reactions.
Solving reaction system...
-ODE solver integrated to 5.151482413012863E-4 sec.
-After ODE: from 0.0 SEC to 5.151482413012863E-4SEC
+ODE solver integrated to 5.260023748187762E-4 sec.
+After ODE: from 0.0 SEC to 5.260023748187762E-4SEC
Sp.# Name Concentration Flux
- 1 HXD13 6.158505E-10 -2.586956E-06
- 2 CH4 9.408662E-07 2.638815E-06
- 3 H2 1.446261E-07 4.172180E-06
- 14 CH3J 1.087528E-09 -1.387272E-06
- 13 C5H7J 2.524962E-10 -1.061167E-06
- 5 HJ 1.112967E-11 -1.751432E-08
- 112 C5H6 1.191737E-09 -3.077241E-07
- 135 C5H5J 1.080765E-09 -4.754037E-07
- 15 C6H9J 1.130002E-10 -4.658319E-07
- 274 C6H8 1.553085E-09 1.158414E-06
- 169 C5H4 1.352798E-09 3.734475E-06
+ 1 HXD13 6.012982E-10 -2.460099E-06
+ 2 CH4 9.410106E-07 2.802016E-06
+ 3 H2 1.444528E-07 3.469672E-06
+ 14 CH3J 9.869630E-10 -1.516246E-06
+ 13 C5H7J 2.440845E-10 -1.007782E-06
+ 5 HJ 9.879996E-12 -1.800747E-08
+ 112 C5H6 1.310575E-09 9.279095E-08
+ 135 C5H5J 1.157880E-09 -4.171947E-07
+ 15 C6H9J 1.046280E-10 -4.376639E-07
+ 274 C6H8 1.547787E-09 1.048683E-06
+ 169 C5H4 1.193581E-09 3.177591E-06
For reaction system: 1 out of 1
-At this time: 5.151482413012863E-4SEC
-Conversion of HXD13 is:0.900106335743927
-Running Time is: 2.2075666666666667 minutes.
+At this time: 5.260023748187762E-4SEC
+Conversion of HXD13 is:0.9024667786427437
+Running Time is: 2.5467500000000003 minutes.
The model core has 22 reactions and 11 species.
-The model edge has 416 reactions and 490 species.
+The model edge has 415 reactions and 503 species.
After garbage collection:
-Memory used: 121159680
-Free memory: 60278360
+Memory used: 122314752
+Free memory: 60684752
For reaction system: 1 out of 1
-At this reaction time: 5.151482413012863E-4SEC
-Conversion of HXD13 is:0.900106335743927
-Memory used: 121159680
-Free memory: 59928840
+At this reaction time: 5.260023748187762E-4SEC
+Conversion of HXD13 is:0.9024667786427437
+Memory used: 122314752
+Free memory: 60333792
The model core has 22 reactions and 11 species.
-The model edge has 416 reactions and 490 species.
+The model edge has 415 reactions and 503 species.
Model Generation Completed
@rwest
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rwest commented Jan 19, 2011

This is the difference between the "make test" RMG run compiled with gfortran (green) and g95 (red) on my Mac.
The first thousand lines are almost identical, but by the end we are exploring different isomers in the pdep network, leading to different edges. RMG was at the commit d02ae882d5f4b234a1882fd140e61cd03827ad41

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