From 5c40c9e7a6c5ca86abf52e5fa77d1c784d2aa93d Mon Sep 17 00:00:00 2001 From: hhflame Date: Tue, 15 Nov 2022 18:01:34 +0800 Subject: [PATCH 1/3] update examples --- .../constant/CanteraTorchProperties | 7 +- .../CH4/pytorchIntegrator/drm19.yaml | 601 +---------- .../CH4/pytorchIntegrator/inference.py | 118 ++- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 3 +- .../constant/CanteraTorchProperties | 10 +- .../zeroD_cubicReactor/H2/testLoopReport | 4 - .../constant/CanteraTorchProperties | 4 +- .../oneD_reactiveShockTube/H2_AR.xml | 2 +- .../constant/CanteraTorchProperties | 7 +- examples/dfHighSpeedFoam/testLoopReport | 5 - .../twoD_detonationH2/H2_Ja.xml | 2 +- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 3 +- .../constant/CanteraTorchProperties | 7 +- .../H2/pytorchIntegrator/inference.py | 92 +- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 3 +- .../constant/CanteraTorchProperties | 7 +- .../H2/pytorchIntegrator/inference.py | 92 +- .../constant/CanteraTorchProperties | 7 +- .../CH4/pytorchIntegrator/drm19.yaml | 601 +---------- .../constant/CanteraTorchProperties | 7 +- .../twoD_SandiaD_EDC_Trans/gri30.yaml | 2 +- .../constant/CanteraTorchProperties | 7 +- .../CH4/pytorchIntegrator/drm19.yaml | 601 +---------- .../constant/CanteraTorchProperties | 7 +- .../constant/CanteraTorchProperties | 3 +- .../constant/CanteraTorchProperties | 7 +- .../H2/pytorchIntegrator/inference.py | 103 +- .../dfSprayFoam/aachenBomb/C7_oneStep.yaml | 2 +- .../constant/CanteraTorchProperties | 7 +- .../dfSprayFoam/sydneySprayBurner/0/C2H5OH | 69 -- .../dfSprayFoam/sydneySprayBurner/0/C2H5OH.gz | Bin 0 -> 450 bytes examples/dfSprayFoam/sydneySprayBurner/0/CO2 | 69 -- .../dfSprayFoam/sydneySprayBurner/0/CO2.gz | Bin 0 -> 447 bytes examples/dfSprayFoam/sydneySprayBurner/0/H2O | 69 -- .../dfSprayFoam/sydneySprayBurner/0/H2O.gz | Bin 0 -> 448 bytes examples/dfSprayFoam/sydneySprayBurner/0/N2 | 69 -- .../dfSprayFoam/sydneySprayBurner/0/N2.gz | Bin 0 -> 450 bytes examples/dfSprayFoam/sydneySprayBurner/0/O2 | 69 -- .../dfSprayFoam/sydneySprayBurner/0/O2.gz | Bin 0 -> 444 bytes examples/dfSprayFoam/sydneySprayBurner/0/T | 69 -- examples/dfSprayFoam/sydneySprayBurner/0/T.gz | Bin 0 -> 449 bytes examples/dfSprayFoam/sydneySprayBurner/0/U | 70 -- examples/dfSprayFoam/sydneySprayBurner/0/U.gz | Bin 0 -> 490 bytes .../dfSprayFoam/sydneySprayBurner/0/Ydefault | 69 -- .../sydneySprayBurner/0/Ydefault.gz | Bin 0 -> 441 bytes .../dfSprayFoam/sydneySprayBurner/0/alphat | 74 -- .../dfSprayFoam/sydneySprayBurner/0/alphat.gz | Bin 0 -> 472 bytes .../dfSprayFoam/sydneySprayBurner/0/epsilon | 89 -- .../sydneySprayBurner/0/epsilon.gz | Bin 0 -> 617 bytes examples/dfSprayFoam/sydneySprayBurner/0/k | 80 -- examples/dfSprayFoam/sydneySprayBurner/0/k.gz | Bin 0 -> 532 bytes examples/dfSprayFoam/sydneySprayBurner/0/nut | 82 -- .../dfSprayFoam/sydneySprayBurner/0/nut.gz | Bin 0 -> 496 bytes examples/dfSprayFoam/sydneySprayBurner/0/p | 67 -- examples/dfSprayFoam/sydneySprayBurner/0/p.gz | Bin 0 -> 443 bytes examples/dfSprayFoam/sydneySprayBurner/Allrun | 2 +- .../sydneySprayBurner/chemkin/chem.inp | 126 --- .../sydneySprayBurner/chemkin/therm.dat | 326 ------ .../sydneySprayBurner/chemkin/tran.dat | 988 ------------------ .../constant/CanteraTorchProperties | 45 +- .../constant/chemkin/chemkin.inp | 102 -- .../constant/chemkin/thermo.dat | 75 -- .../constant/chemkin/trans.dat | 18 - .../constant/polyMesh/boundary | 81 -- .../constant/polyMesh/faces.gz | Bin 661690 -> 0 bytes .../constant/polyMesh/neighbour.gz | Bin 77588 -> 0 bytes .../constant/polyMesh/owner.gz | Bin 130645 -> 0 bytes .../constant/polyMesh/points.gz | Bin 168027 -> 0 bytes .../sydneySprayBurner/ethanol66.yaml | 809 +------------- .../sydneySprayBurner/system/decomposeParDict | 4 +- mechanisms/C2H5OH/ethanol66.yaml | 808 ++++++++++++++ 77 files changed, 1128 insertions(+), 5564 deletions(-) mode change 100644 => 120000 examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml delete mode 100644 examples/df0DFoam/zeroD_cubicReactor/H2/testLoopReport delete mode 100644 examples/dfHighSpeedFoam/testLoopReport mode change 100644 => 120000 examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml mode change 100644 => 120000 examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/CO2 create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/CO2.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/H2O create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/H2O.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/N2 create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/N2.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/O2 create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/O2.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/T create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/T.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/U create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/U.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/Ydefault create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/Ydefault.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/alphat create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/alphat.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/epsilon create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/epsilon.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/k create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/k.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/nut create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/nut.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/p create mode 100644 examples/dfSprayFoam/sydneySprayBurner/0/p.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/chemkin/chem.inp delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/chemkin/therm.dat delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/chemkin/tran.dat delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/chemkin.inp delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/thermo.dat delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/trans.dat delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/boundary delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/faces.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/neighbour.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/owner.gz delete mode 100644 examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/points.gz mode change 100644 => 120000 examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml create mode 100644 mechanisms/C2H5OH/ethanol66.yaml diff --git a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties index c8e49d27..8fdcaaf9 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -41,11 +41,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "modeldrm19_0.pt"; - torchModel2 "modeldrm19_1.pt"; - torchModel3 "modeldrm19_2.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml deleted file mode 100644 index 321c72c1..00000000 --- a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml +++ /dev/null @@ -1,600 +0,0 @@ -generator: cti2yaml -cantera-version: 2.5.1 -date: Thu, 28 Jul 2022 12:32:02 +0800 -input-files: [drm19.cti] - -units: {length: cm, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [O, H, C, N, Ar] - species: [H2, H, O, O2, OH, H2O, HO2, CH2, CH2(S), CH3, CH4, CO, CO2, - HCO, CH2O, CH3O, C2H4, C2H5, C2H6, N2, AR] - kinetics: gas - reactions: all - transport: mixture-averaged - state: - T: 300.0 - P: 1.01325e+05 - -species: -- name: H2 - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, - -917.935173, 0.683010238] - - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, - -950.158922, -3.20502331] - transport: - model: gas - geometry: linear - diameter: 2.92 - well-depth: 38.0 - polarizability: 0.79 - rotational-relaxation: 280.0 - note: TPIS78 -- name: H - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, - 2.54736599e+04, -0.446682853] - - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, - 2.54736599e+04, -0.446682914] - transport: - model: gas - geometry: atom - diameter: 2.05 - well-depth: 145.0 - note: L7/88 -- name: O - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, - 2.91222592e+04, 2.05193346] - - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, - 2.92175791e+04, 4.78433864] - transport: - model: gas - geometry: atom - diameter: 2.75 - well-depth: 80.0 - note: L1/90 -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, - -1063.94356, 3.65767573] - - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, - -1088.45772, 5.45323129] - transport: - model: gas - geometry: linear - diameter: 3.458 - well-depth: 107.4 - polarizability: 1.6 - rotational-relaxation: 3.8 - note: TPIS89 -- name: OH - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, - 3615.08056, -0.103925458] - - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, - 3858.657, 4.4766961] - transport: - model: gas - geometry: linear - diameter: 2.75 - well-depth: 80.0 - note: RUS78 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, - -3.02937267e+04, -0.849032208] - - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, - -3.00042971e+04, 4.9667701] - transport: - model: gas - geometry: nonlinear - diameter: 2.605 - well-depth: 572.4 - dipole: 1.844 - rotational-relaxation: 4.0 - note: L8/89 -- name: HO2 - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, - 294.80804, 3.71666245] - - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, - 111.856713, 3.78510215] - transport: - model: gas - geometry: nonlinear - diameter: 3.458 - well-depth: 107.4 - rotational-relaxation: 1.0 - note: L5/89 -- name: CH2 - composition: {C: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, - 4.60040401e+04, 1.56253185] - - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, - 4.6263604e+04, 6.17119324] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: LS/93 -- name: CH2(S) - composition: {C: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, - 5.04968163e+04, -0.769118967] - - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, - 5.09259997e+04, 8.62650169] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: LS/93 -- name: CH3 - composition: {C: 1, H: 3} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, - 1.64449988e+04, 1.60456433] - - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, - 1.67755843e+04, 8.48007179] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: L11/89 -- name: CH4 - composition: {C: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, - -1.02466476e+04, -4.64130376] - - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, - -9468.34459, 18.437318] - transport: - model: gas - geometry: nonlinear - diameter: 3.746 - well-depth: 141.4 - polarizability: 2.6 - rotational-relaxation: 13.0 - note: L8/88 -- name: CO - composition: {C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, - -1.4344086e+04, 3.50840928] - - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, - -1.41518724e+04, 7.81868772] - transport: - model: gas - geometry: linear - diameter: 3.65 - well-depth: 98.1 - polarizability: 1.95 - rotational-relaxation: 1.8 - note: TPIS79 -- name: CO2 - composition: {C: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, - -4.83719697e+04, 9.90105222] - - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, - -4.8759166e+04, 2.27163806] - transport: - model: gas - geometry: linear - diameter: 3.763 - well-depth: 244.0 - polarizability: 2.65 - rotational-relaxation: 2.1 - note: L7/88 -- name: HCO - composition: {C: 1, H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, - 3839.56496, 3.39437243] - - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, - 4011.91815, 9.79834492] - transport: - model: gas - geometry: nonlinear - diameter: 3.59 - well-depth: 498.0 - note: L12/89 -- name: CH2O - composition: {C: 1, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, - -1.43089567e+04, 0.6028129] - - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, - -1.39958323e+04, 13.656323] - transport: - model: gas - geometry: nonlinear - diameter: 3.59 - well-depth: 498.0 - rotational-relaxation: 2.0 - note: L8/88 -- name: CH3O - composition: {C: 1, H: 3, O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 3000.0] - data: - - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, - 978.6011, 13.152177] - - [3.770799, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, - 127.83252, 2.929575] - transport: - model: gas - geometry: nonlinear - diameter: 3.69 - well-depth: 417.0 - dipole: 1.7 - rotational-relaxation: 2.0 - note: '121686' -- name: C2H4 - composition: {C: 2, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, - 5089.77593, 4.09733096] - - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, - 4939.88614, 10.3053693] - transport: - model: gas - geometry: nonlinear - diameter: 3.971 - well-depth: 280.8 - rotational-relaxation: 1.5 - note: L1/91 -- name: C2H5 - composition: {C: 2, H: 5} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, - 1.28416265e+04, 4.70720924] - - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, - 1.285752e+04, 13.4624343] - transport: - model: gas - geometry: nonlinear - diameter: 4.302 - well-depth: 252.3 - rotational-relaxation: 1.5 - note: L12/92 -- name: C2H6 - composition: {C: 2, H: 6} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, - -1.15222055e+04, 2.66682316] - - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, - -1.14263932e+04, 15.1156107] - transport: - model: gas - geometry: nonlinear - diameter: 4.302 - well-depth: 252.3 - rotational-relaxation: 1.5 - note: L8/88 -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, - -1020.8999, 3.950372] - - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, - -922.7977, 5.980528] - transport: - model: gas - geometry: linear - diameter: 3.621 - well-depth: 97.53 - polarizability: 1.76 - rotational-relaxation: 4.0 - note: '121286' -- name: AR - composition: {Ar: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - transport: - model: gas - geometry: atom - diameter: 3.33 - well-depth: 136.5 - note: '120186' - -reactions: -- equation: O + H + M <=> OH + M # Reaction 1 - type: three-body - rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: O + H2 <=> H + OH # Reaction 2 - rate-constant: {A: 5.0e+04, b: 2.67, Ea: 6290.0} -- equation: O + HO2 <=> OH + O2 # Reaction 3 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2 <=> H + HCO # Reaction 4 - rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2(S) <=> H + HCO # Reaction 5 - rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} -- equation: O + CH3 <=> H + CH2O # Reaction 6 - rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} -- equation: O + CH4 <=> OH + CH3 # Reaction 7 - rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} -- equation: O + CO + M <=> CO2 + M # Reaction 8 - type: three-body - rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} - efficiencies: {AR: 0.5, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 3.5, H2: 2.0, - H2O: 6.0, O2: 6.0} -- equation: O + HCO <=> OH + CO # Reaction 9 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: O + HCO <=> H + CO2 # Reaction 10 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2O <=> OH + HCO # Reaction 11 - rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} -- equation: O + C2H4 <=> CH3 + HCO # Reaction 12 - rate-constant: {A: 1.92e+07, b: 1.83, Ea: 220.0} -- equation: O + C2H5 <=> CH3 + CH2O # Reaction 13 - rate-constant: {A: 1.32e+14, b: 0.0, Ea: 0.0} -- equation: O + C2H6 <=> OH + C2H5 # Reaction 14 - rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} -- equation: O2 + CO <=> O + CO2 # Reaction 15 - rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} -- equation: O2 + CH2O <=> HO2 + HCO # Reaction 16 - rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} -- equation: H + O2 + M <=> HO2 + M # Reaction 17 - type: three-body - rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} - efficiencies: {AR: 0.0, C2H6: 1.5, CO: 0.75, CO2: 1.5, H2O: 0.0, N2: 0.0, - O2: 0.0} -- equation: H + 2 O2 <=> HO2 + O2 # Reaction 18 - rate-constant: {A: 3.0e+20, b: -1.72, Ea: 0.0} -- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 19 - rate-constant: {A: 9.38e+18, b: -0.76, Ea: 0.0} -- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 20 - rate-constant: {A: 3.75e+20, b: -1.72, Ea: 0.0} -- equation: H + O2 + AR <=> HO2 + AR # Reaction 21 - rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} -- equation: H + O2 <=> O + OH # Reaction 22 - rate-constant: {A: 8.3e+13, b: 0.0, Ea: 1.4413e+04} -- equation: 2 H + M <=> H2 + M # Reaction 23 - type: three-body - rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.63, C2H6: 3.0, CH4: 2.0, CO2: 0.0, H2: 0.0, H2O: 0.0} -- equation: 2 H + H2 <=> 2 H2 # Reaction 24 - rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} -- equation: 2 H + H2O <=> H2 + H2O # Reaction 25 - rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} -- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 26 - rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} -- equation: H + OH + M <=> H2O + M # Reaction 27 - type: three-body - rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} - efficiencies: {AR: 0.38, C2H6: 3.0, CH4: 2.0, H2: 0.73, H2O: 3.65} -- equation: H + HO2 <=> O2 + H2 # Reaction 28 - rate-constant: {A: 2.8e+13, b: 0.0, Ea: 1068.0} -- equation: H + HO2 <=> 2 OH # Reaction 29 - rate-constant: {A: 1.34e+14, b: 0.0, Ea: 635.0} -- equation: H + CH2 (+ M) <=> CH3 (+ M) # Reaction 30 - type: falloff - low-P-rate-constant: {A: 3.2e+27, b: -3.14, Ea: 1230.0} - high-P-rate-constant: {A: 2.5e+16, b: -0.8, Ea: 0.0} - Troe: {A: 0.68, T3: 78.0, T1: 1995.0, T2: 5590.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + CH3 (+ M) <=> CH4 (+ M) # Reaction 31 - type: falloff - low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2440.0} - high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 383.0} - Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + CH4 <=> CH3 + H2 # Reaction 32 - rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} -- equation: H + HCO (+ M) <=> CH2O (+ M) # Reaction 33 - type: falloff - low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} - high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} - Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + HCO <=> H2 + CO # Reaction 34 - rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} -- equation: H + CH2O (+ M) <=> CH3O (+ M) # Reaction 35 - type: falloff - low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} - high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} - Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} - efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} -- equation: H + CH2O <=> HCO + H2 # Reaction 36 - rate-constant: {A: 2.3e+10, b: 1.05, Ea: 3275.0} -- equation: H + CH3O <=> OH + CH3 # Reaction 37 - rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} -- equation: H + C2H4 (+ M) <=> C2H5 (+ M) # Reaction 38 - type: falloff - low-P-rate-constant: {A: 1.2e+42, b: -7.62, Ea: 6970.0} - high-P-rate-constant: {A: 1.08e+12, b: 0.454, Ea: 1820.0} - Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + C2H5 (+ M) <=> C2H6 (+ M) # Reaction 39 - type: falloff - low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} - high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} - Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + C2H6 <=> C2H5 + H2 # Reaction 40 - rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} -- equation: H2 + CO (+ M) <=> CH2O (+ M) # Reaction 41 - type: falloff - low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} - high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} - Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: OH + H2 <=> H + H2O # Reaction 42 - rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} -- equation: 2 OH <=> O + H2O # Reaction 43 - rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} -- equation: OH + HO2 <=> O2 + H2O # Reaction 44 - rate-constant: {A: 2.9e+13, b: 0.0, Ea: -500.0} -- equation: OH + CH2 <=> H + CH2O # Reaction 45 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH2(S) <=> H + CH2O # Reaction 46 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH3 <=> CH2 + H2O # Reaction 47 - rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} -- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 48 - rate-constant: {A: 2.501e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH4 <=> CH3 + H2O # Reaction 49 - rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} -- equation: OH + CO <=> H + CO2 # Reaction 50 - rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} -- equation: OH + HCO <=> H2O + CO # Reaction 51 - rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH2O <=> HCO + H2O # Reaction 52 - rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} -- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 53 - rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} -- equation: HO2 + CH2 <=> OH + CH2O # Reaction 54 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 55 - rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} -- equation: HO2 + CH3 <=> OH + CH3O # Reaction 56 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + CO <=> OH + CO2 # Reaction 57 - rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} -- equation: CH2 + O2 <=> OH + HCO # Reaction 58 - rate-constant: {A: 1.32e+13, b: 0.0, Ea: 1500.0} -- equation: CH2 + H2 <=> H + CH3 # Reaction 59 - rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} -- equation: CH2 + CH3 <=> H + C2H4 # Reaction 60 - rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2 + CH4 <=> 2 CH3 # Reaction 61 - rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} -- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 62 - rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} -- equation: CH2(S) + AR <=> CH2 + AR # Reaction 63 - rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} -- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 64 - rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + O2 <=> CO + H2O # Reaction 65 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + H2 <=> CH3 + H # Reaction 66 - rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 67 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 68 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} -- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 69 - rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} -- equation: CH2(S) + CO <=> CH2 + CO # Reaction 70 - rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 71 - rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 72 - rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + O2 <=> O + CH3O # Reaction 73 - rate-constant: {A: 2.675e+13, b: 0.0, Ea: 2.88e+04} -- equation: CH3 + O2 <=> OH + CH2O # Reaction 74 - rate-constant: {A: 3.6e+10, b: 0.0, Ea: 8940.0} -- equation: 2 CH3 (+ M) <=> C2H6 (+ M) # Reaction 75 - type: falloff - low-P-rate-constant: {A: 1.77e+50, b: -9.67, Ea: 6220.0} - high-P-rate-constant: {A: 2.12e+16, b: -0.97, Ea: 620.0} - Troe: {A: 0.5325, T3: 151.0, T1: 1038.0, T2: 4970.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: 2 CH3 <=> H + C2H5 # Reaction 76 - rate-constant: {A: 4.99e+12, b: 0.1, Ea: 1.06e+04} -- equation: CH3 + HCO <=> CH4 + CO # Reaction 77 - rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 78 - rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} -- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 79 - rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} -- equation: HCO + H2O <=> H + CO + H2O # Reaction 80 - rate-constant: {A: 2.244e+18, b: -1.0, Ea: 1.7e+04} -- equation: HCO + M <=> H + CO + M # Reaction 81 - type: three-body - rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} - efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 0.0} -- equation: HCO + O2 <=> HO2 + CO # Reaction 82 - rate-constant: {A: 7.6e+12, b: 0.0, Ea: 400.0} -- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 83 - rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} -- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 84 - rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} diff --git a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml new file mode 120000 index 00000000..6aed11e7 --- /dev/null +++ b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/drm19.yaml @@ -0,0 +1 @@ +../../../../../mechanisms/CH4/drm19.yaml \ No newline at end of file diff --git a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/inference.py b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/inference.py index bf0bd7b7..2ceabdf4 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/inference.py +++ b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/inference.py @@ -10,12 +10,10 @@ import torch.profiler import os -torch.set_printoptions(precision=10) -print('position 0 in inference.py') -device = torch.device("cuda") -device_ids = range(torch.cuda.device_count()) +torch.set_printoptions(precision=10) + class MyGELU(torch.nn.Module): def __init__(self): @@ -51,51 +49,101 @@ def forward(self, x): x = self.fc(x) return x try: + #load variables from constant/CanteraTorchProperties + path_r = r"./constant/CanteraTorchProperties" + with open(path_r, "r") as f: + data = f.read() + i = data.index('torchModel') + a = data.index('"',i) + b = data.index('sub',a) + c = data.index('"',b+1) + modelName_split1 = data[a+1:b+3] + modelName_split2 = data[b+3:c] + + modelPath = str(modelName_split1+modelName_split2) + model1Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"1"+modelName_split2+"/checkpoint/") + model2Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"2"+modelName_split2+"/checkpoint/") + model3Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"3"+modelName_split2+"/checkpoint/") + + i = data.index('GPU') + a = data.index(';', i) + b = data.rfind(' ',i+1,a) + switch_GPU = data[b+1:a] + + #load OpenFOAM switch + switch_on = ["true", "True", "on", "yes", "y", "t", "any"] + switch_off = ["false", "False", "off", "no", "n", "f", "none"] + if switch_GPU in switch_on: + device = torch.device("cuda") + device_ids = range(torch.cuda.device_count()) + elif switch_GPU in switch_off: + device = torch.device("cpu") + device_ids = [0] + else: + print("invalid setting!") + os._exit(0) + + + #glbal variable will only init once when called interperter #load parameters from json - setting0 = json2Parser('settingsdrm19_0.json') - setting1 = json2Parser('settingsdrm19_1.json') - setting2 = json2Parser('settingsdrm19_2.json') - + + norm0 = json2Parser(str(model1Path+"norm.json")) + norm1 = json2Parser(str(model2Path+"norm.json")) + norm2 = json2Parser(str(model3Path+"norm.json")) + setting0 = json2Parser(str(model1Path+"settings.json")) lamda = setting0.power_transform delta_t = setting0.delta_t dim = setting0.dim layers = setting0.layers + - Xmu0 = torch.tensor(setting0.Xmu).unsqueeze(0).to(device) - Xstd0 = torch.tensor(setting0.Xstd).unsqueeze(0).to(device=device) - Ymu0 = torch.tensor(setting0.Ymu).unsqueeze(0).to(device=device) - Ystd0 = torch.tensor(setting0.Ystd).unsqueeze(0).to(device=device) + Xmu0 = torch.tensor(norm0.input_mean).unsqueeze(0).to(device=device) + Xstd0 = torch.tensor(norm0.input_std).unsqueeze(0).to(device=device) + Ymu0 = torch.tensor(norm0.label_mean).unsqueeze(0).to(device=device) + Ystd0 = torch.tensor(norm0.label_std).unsqueeze(0).to(device=device) - Xmu1 = torch.tensor(setting1.Xmu).unsqueeze(0).to(device=device) - Xstd1 = torch.tensor(setting1.Xstd).unsqueeze(0).to(device=device) - Ymu1 = torch.tensor(setting1.Ymu).unsqueeze(0).to(device=device) - Ystd1 = torch.tensor(setting1.Ystd).unsqueeze(0).to(device=device) + Xmu1 = torch.tensor(norm1.input_mean).unsqueeze(0).to(device=device) + Xstd1 = torch.tensor(norm1.input_std).unsqueeze(0).to(device=device) + Ymu1 = torch.tensor(norm1.label_mean).unsqueeze(0).to(device=device) + Ystd1 = torch.tensor(norm1.label_std).unsqueeze(0).to(device=device) - Xmu2 = torch.tensor(setting2.Xmu).unsqueeze(0).to(device=device) - Xstd2 = torch.tensor(setting2.Xstd).unsqueeze(0).to(device=device) - Ymu2 = torch.tensor(setting2.Ymu).unsqueeze(0).to(device=device) - Ystd2 = torch.tensor(setting2.Ystd).unsqueeze(0).to(device=device) - print('position 1 in inference.py') + Xmu2 = torch.tensor(norm2.input_mean).unsqueeze(0).to(device=device) + Xstd2 = torch.tensor(norm2.input_std).unsqueeze(0).to(device=device) + Ymu2 = torch.tensor(norm2.label_mean).unsqueeze(0).to(device=device) + Ystd2 = torch.tensor(norm2.label_std).unsqueeze(0).to(device=device) - #load module + #load model model0 = Net() model1 = Net() model2 = Net() - check_point0 = torch.load('modeldrm19_0.pt') - check_point1 = torch.load('modeldrm19_1.pt') - check_point2 = torch.load('modeldrm19_2.pt') + + path_list=os.listdir(model1Path) + for filename in path_list: + if os.path.splitext(filename)[1] == '.pt': + modelname = filename + + + if torch.cuda.is_available()==False: + check_point0 = torch.load(str(model1Path+modelname), map_location='cpu') + check_point1 = torch.load(str(model2Path+modelname), map_location='cpu') + check_point2 = torch.load(str(model3Path+modelname), map_location='cpu') + else: + check_point0 = torch.load(str(model1Path+modelname)) + check_point1 = torch.load(str(model2Path+modelname)) + check_point2 = torch.load(str(model3Path+modelname)) + model0.load_state_dict(check_point0) model1.load_state_dict(check_point1) model2.load_state_dict(check_point2) model0.to(device=device) model1.to(device=device) model2.to(device=device) + if len(device_ids) > 1: model0 = torch.nn.DataParallel(model0, device_ids=device_ids) model1 = torch.nn.DataParallel(model1, device_ids=device_ids) model2 = torch.nn.DataParallel(model2, device_ids=device_ids) - print('call init') except Exception as e: print(e.args) @@ -105,9 +153,12 @@ def inference(vec0, vec1, vec2): use model to inference ''' #args = np.reshape(args, (-1, 9)) #reshape to formed size - vec0 = np.reshape(vec0, (-1, 24)) - vec1 = np.reshape(vec1, (-1, 24)) - vec2 = np.reshape(vec2, (-1, 24)) + #vec0 = np.reshape(vec0, (-1, 24)) + #vec1 = np.reshape(vec1, (-1, 24)) + #vec2 = np.reshape(vec2, (-1, 24)) + vec0 = np.reshape(vec0, (-1, 10)) + vec1 = np.reshape(vec1, (-1, 10)) + vec2 = np.reshape(vec2, (-1, 10)) try: with torch.no_grad(): @@ -121,7 +172,7 @@ def inference(vec0, vec1, vec2): input0_bct = input0_[:, 1:] input0_bct[:, 2:] = (input0_bct[:, 2:]**(lamda) - 1) / lamda #BCT input0_normalized = (input0_bct - Xmu0) / Xstd0 - input0_normalized[:, -1] = 0 #set Y_AR to 0 + # input0_normalized[:, -1] = 0 #set Y_AR to 0 input0_normalized = input0_normalized.float() rho1 = input1_[:, 0].unsqueeze(1) @@ -129,7 +180,7 @@ def inference(vec0, vec1, vec2): input1_bct = input1_[:, 1:] input1_bct[:, 2:] = (input1_bct[:, 2:]**(lamda) - 1) / lamda #BCT input1_normalized = (input1_bct - Xmu1) / Xstd1 - input1_normalized[:, -1] = 0 #set Y_AR to 0 + # input1_normalized[:, -1] = 0 #set Y_AR to 0 input1_normalized = input1_normalized.float() @@ -138,15 +189,14 @@ def inference(vec0, vec1, vec2): input2_bct = input2_[:, 1:] input2_bct[:, 2:] = (input2_bct[:, 2:]**(lamda) - 1) / lamda #BCT input2_normalized = (input2_bct - Xmu2) / Xstd2 - input2_normalized[:, -1] = 0 #set Y_AR to 0 + # input2_normalized[:, -1] = 0 #set Y_AR to 0 input2_normalized = input2_normalized.float() #inference output0_normalized = model0(input0_normalized) output1_normalized = model1(input1_normalized) output2_normalized = model2(input2_normalized) - - + # post_processing output0_bct = (output0_normalized * Ystd0 + Ymu0) * delta_t + input0_bct output0_Y = (lamda * output0_bct[:, 2:] + 1)**(1 / lamda) diff --git a/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties index e8973828..c7a63826 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties @@ -41,11 +41,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/df0DFoam/zeroD_cubicReactor/H2/libtorchIntegrator/constant/CanteraTorchProperties b/examples/df0DFoam/zeroD_cubicReactor/H2/libtorchIntegrator/constant/CanteraTorchProperties index 6fecdc45..ec7d68c3 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/H2/libtorchIntegrator/constant/CanteraTorchProperties +++ b/examples/df0DFoam/zeroD_cubicReactor/H2/libtorchIntegrator/constant/CanteraTorchProperties @@ -44,8 +44,7 @@ TorchSettings torchModel1 "new_ESH2sub1.pt"; torchModel2 "new_ESH2sub2.pt"; torchModel3 "new_ESH2sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + coresPerNode 4; } loadbalancing diff --git a/examples/df0DFoam/zeroD_cubicReactor/H2/pytorchIntegrator/constant/CanteraTorchProperties b/examples/df0DFoam/zeroD_cubicReactor/H2/pytorchIntegrator/constant/CanteraTorchProperties index a5e6cb87..ebf63603 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/H2/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/df0DFoam/zeroD_cubicReactor/H2/pytorchIntegrator/constant/CanteraTorchProperties @@ -38,11 +38,11 @@ splittingStrategy off; TorchSettings { - torch on; - GPU off; - log on; - torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; - coresPerNode 4; + torch on; + GPU off; + log on; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/df0DFoam/zeroD_cubicReactor/H2/testLoopReport b/examples/df0DFoam/zeroD_cubicReactor/H2/testLoopReport deleted file mode 100644 index c245d0ab..00000000 --- a/examples/df0DFoam/zeroD_cubicReactor/H2/testLoopReport +++ /dev/null @@ -1,4 +0,0 @@ -Application blockMesh - case .: completed -Application decomposePar - case .: completed -Application mpirun - case .: completed in 43.75 s ClockTime - diff --git a/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties index d4e90618..8577a66f 100755 --- a/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties @@ -36,8 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel "" ; - coresPerNode 4; + torchModel "" ; + coresPerNode 4; } loadbalancing diff --git a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml index 0657e0a8..346e0398 120000 --- a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml +++ b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/H2_AR.xml @@ -1 +1 @@ -../../../../../mechanisms/H2/H2_AR.xml \ No newline at end of file +../../../mechanisms/H2/H2_AR.xml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties index 2c8b4ea6..6e761171 100755 --- a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfHighSpeedFoam/testLoopReport b/examples/dfHighSpeedFoam/testLoopReport deleted file mode 100644 index f52ca7f2..00000000 --- a/examples/dfHighSpeedFoam/testLoopReport +++ /dev/null @@ -1,5 +0,0 @@ -Application blockMesh - case .: completed -Application setFields - case .: completed -Application decomposePar - case .: completed -Application mpirun - case .: ** FOAM FATAL ERROR ** - diff --git a/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml b/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml index b19765b2..ec80e592 120000 --- a/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml +++ b/examples/dfHighSpeedFoam/twoD_detonationH2/H2_Ja.xml @@ -1 +1 @@ -../../../../../mechanisms/H2/H2_Ja.xml \ No newline at end of file +../../../mechanisms/H2/H2_Ja.xml \ No newline at end of file diff --git a/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties index 096919c3..c864d995 100755 --- a/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 95797c44..2afeccf2 100644 --- a/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "modeldrm19_0.pt"; - torchModel2 "modeldrm19_1.pt"; - torchModel3 "modeldrm19_2.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/cvodeIntegrator/constant/CanteraTorchProperties index 31f4052e..8e1a85d2 100644 --- a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/cvodeIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/libtorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/libtorchIntegrator/constant/CanteraTorchProperties index 11bd8d23..d6027303 100644 --- a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/libtorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/libtorchIntegrator/constant/CanteraTorchProperties @@ -39,8 +39,7 @@ TorchSettings torchModel1 "new_ESH2sub1.pt"; torchModel2 "new_ESH2sub2.pt"; torchModel3 "new_ESH2sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/CanteraTorchProperties index 9f070521..aa558072 100644 --- a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/inference.py b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/inference.py index 822624f2..2ceabdf4 100644 --- a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/inference.py +++ b/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/inference.py @@ -53,20 +53,17 @@ def forward(self, x): path_r = r"./constant/CanteraTorchProperties" with open(path_r, "r") as f: data = f.read() - i = data.index('torchModel1') + i = data.index('torchModel') a = data.index('"',i) - b = data.index('.',a+1) - moduleName1 = data[a+1:b] - - i = data.index('torchModel2') - a = data.index('"',i) - b = data.index('.',a+1) - moduleName2 = data[a+1:b] - - i = data.index('torchModel3') - a = data.index('"',i) - b = data.index('.',a+1) - moduleName3 = data[a+1:b] + b = data.index('sub',a) + c = data.index('"',b+1) + modelName_split1 = data[a+1:b+3] + modelName_split2 = data[b+3:c] + + modelPath = str(modelName_split1+modelName_split2) + model1Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"1"+modelName_split2+"/checkpoint/") + model2Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"2"+modelName_split2+"/checkpoint/") + model3Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"3"+modelName_split2+"/checkpoint/") i = data.index('GPU') a = data.index(';', i) @@ -90,44 +87,51 @@ def forward(self, x): #glbal variable will only init once when called interperter #load parameters from json - setting0 = json2Parser(str("pytorchDNN/"+moduleName1+".json")) - setting1 = json2Parser(str("pytorchDNN/"+moduleName2+".json")) - setting2 = json2Parser(str("pytorchDNN/"+moduleName3+".json")) - #print(str("pytorchDNN/"+moduleName1+".json")) + + norm0 = json2Parser(str(model1Path+"norm.json")) + norm1 = json2Parser(str(model2Path+"norm.json")) + norm2 = json2Parser(str(model3Path+"norm.json")) + setting0 = json2Parser(str(model1Path+"settings.json")) lamda = setting0.power_transform delta_t = setting0.delta_t dim = setting0.dim layers = setting0.layers - Xmu0 = torch.tensor(setting0.Xmu).unsqueeze(0).to(device) - Xstd0 = torch.tensor(setting0.Xstd).unsqueeze(0).to(device=device) - Ymu0 = torch.tensor(setting0.Ymu).unsqueeze(0).to(device=device) - Ystd0 = torch.tensor(setting0.Ystd).unsqueeze(0).to(device=device) + Xmu0 = torch.tensor(norm0.input_mean).unsqueeze(0).to(device=device) + Xstd0 = torch.tensor(norm0.input_std).unsqueeze(0).to(device=device) + Ymu0 = torch.tensor(norm0.label_mean).unsqueeze(0).to(device=device) + Ystd0 = torch.tensor(norm0.label_std).unsqueeze(0).to(device=device) - Xmu1 = torch.tensor(setting1.Xmu).unsqueeze(0).to(device=device) - Xstd1 = torch.tensor(setting1.Xstd).unsqueeze(0).to(device=device) - Ymu1 = torch.tensor(setting1.Ymu).unsqueeze(0).to(device=device) - Ystd1 = torch.tensor(setting1.Ystd).unsqueeze(0).to(device=device) + Xmu1 = torch.tensor(norm1.input_mean).unsqueeze(0).to(device=device) + Xstd1 = torch.tensor(norm1.input_std).unsqueeze(0).to(device=device) + Ymu1 = torch.tensor(norm1.label_mean).unsqueeze(0).to(device=device) + Ystd1 = torch.tensor(norm1.label_std).unsqueeze(0).to(device=device) - Xmu2 = torch.tensor(setting2.Xmu).unsqueeze(0).to(device=device) - Xstd2 = torch.tensor(setting2.Xstd).unsqueeze(0).to(device=device) - Ymu2 = torch.tensor(setting2.Ymu).unsqueeze(0).to(device=device) - Ystd2 = torch.tensor(setting2.Ystd).unsqueeze(0).to(device=device) + Xmu2 = torch.tensor(norm2.input_mean).unsqueeze(0).to(device=device) + Xstd2 = torch.tensor(norm2.input_std).unsqueeze(0).to(device=device) + Ymu2 = torch.tensor(norm2.label_mean).unsqueeze(0).to(device=device) + Ystd2 = torch.tensor(norm2.label_std).unsqueeze(0).to(device=device) - #load module + #load model model0 = Net() model1 = Net() model2 = Net() + + path_list=os.listdir(model1Path) + for filename in path_list: + if os.path.splitext(filename)[1] == '.pt': + modelname = filename + if torch.cuda.is_available()==False: - check_point0 = torch.load(str("pytorchDNN/"+moduleName1+".pt"), map_location='cpu') - check_point1 = torch.load(str("pytorchDNN/"+moduleName2+".pt"), map_location='cpu') - check_point2 = torch.load(str("pytorchDNN/"+moduleName3+".pt"), map_location='cpu') + check_point0 = torch.load(str(model1Path+modelname), map_location='cpu') + check_point1 = torch.load(str(model2Path+modelname), map_location='cpu') + check_point2 = torch.load(str(model3Path+modelname), map_location='cpu') else: - check_point0 = torch.load(str("pytorchDNN/"+moduleName1+".pt")) - check_point1 = torch.load(str("pytorchDNN/"+moduleName2+".pt")) - check_point2 = torch.load(str("pytorchDNN/"+moduleName3+".pt")) + check_point0 = torch.load(str(model1Path+modelname)) + check_point1 = torch.load(str(model2Path+modelname)) + check_point2 = torch.load(str(model3Path+modelname)) model0.load_state_dict(check_point0) model1.load_state_dict(check_point1) @@ -142,10 +146,7 @@ def forward(self, x): model2 = torch.nn.DataParallel(model2, device_ids=device_ids) except Exception as e: print(e.args) -# print("check_point0") -# print(check_point0) -# print("fc.0.weight") -# print(model0.state_dict()['fc.0.weight']) + def inference(vec0, vec1, vec2): ''' @@ -173,8 +174,7 @@ def inference(vec0, vec1, vec2): input0_normalized = (input0_bct - Xmu0) / Xstd0 # input0_normalized[:, -1] = 0 #set Y_AR to 0 input0_normalized = input0_normalized.float() - #print("input0_normalized") - #print(input0_normalized[0]) + rho1 = input1_[:, 0].unsqueeze(1) input1_Y = input1_[:, 3:].clone() input1_bct = input1_[:, 1:] @@ -196,13 +196,7 @@ def inference(vec0, vec1, vec2): output0_normalized = model0(input0_normalized) output1_normalized = model1(input1_normalized) output2_normalized = model2(input2_normalized) - #print("output0_normalized") - #print(output0_normalized[0]) - # for name in model0.state_dict(): - # print(name) - - # print("fc.0.weight") - # print(model0.state_dict()['fc.0.weight']) + # post_processing output0_bct = (output0_normalized * Ystd0 + Ymu0) * delta_t + input0_bct output0_Y = (lamda * output0_bct[:, 2:] + 1)**(1 / lamda) diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 95797c44..2afeccf2 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "modeldrm19_0.pt"; - torchModel2 "modeldrm19_1.pt"; - torchModel3 "modeldrm19_2.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties index 31f4052e..8e1a85d2 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/libtorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/threeD_reactingTGV/H2/libtorchIntegrator/constant/CanteraTorchProperties index 11bd8d23..d6027303 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/H2/libtorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/threeD_reactingTGV/H2/libtorchIntegrator/constant/CanteraTorchProperties @@ -39,8 +39,7 @@ TorchSettings torchModel1 "new_ESH2sub1.pt"; torchModel2 "new_ESH2sub2.pt"; torchModel3 "new_ESH2sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/constant/CanteraTorchProperties index 9f070521..aa558072 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/inference.py b/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/inference.py index 822624f2..2ceabdf4 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/inference.py +++ b/examples/dfLowMachFoam/threeD_reactingTGV/H2/pytorchIntegrator/inference.py @@ -53,20 +53,17 @@ def forward(self, x): path_r = r"./constant/CanteraTorchProperties" with open(path_r, "r") as f: data = f.read() - i = data.index('torchModel1') + i = data.index('torchModel') a = data.index('"',i) - b = data.index('.',a+1) - moduleName1 = data[a+1:b] - - i = data.index('torchModel2') - a = data.index('"',i) - b = data.index('.',a+1) - moduleName2 = data[a+1:b] - - i = data.index('torchModel3') - a = data.index('"',i) - b = data.index('.',a+1) - moduleName3 = data[a+1:b] + b = data.index('sub',a) + c = data.index('"',b+1) + modelName_split1 = data[a+1:b+3] + modelName_split2 = data[b+3:c] + + modelPath = str(modelName_split1+modelName_split2) + model1Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"1"+modelName_split2+"/checkpoint/") + model2Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"2"+modelName_split2+"/checkpoint/") + model3Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"3"+modelName_split2+"/checkpoint/") i = data.index('GPU') a = data.index(';', i) @@ -90,44 +87,51 @@ def forward(self, x): #glbal variable will only init once when called interperter #load parameters from json - setting0 = json2Parser(str("pytorchDNN/"+moduleName1+".json")) - setting1 = json2Parser(str("pytorchDNN/"+moduleName2+".json")) - setting2 = json2Parser(str("pytorchDNN/"+moduleName3+".json")) - #print(str("pytorchDNN/"+moduleName1+".json")) + + norm0 = json2Parser(str(model1Path+"norm.json")) + norm1 = json2Parser(str(model2Path+"norm.json")) + norm2 = json2Parser(str(model3Path+"norm.json")) + setting0 = json2Parser(str(model1Path+"settings.json")) lamda = setting0.power_transform delta_t = setting0.delta_t dim = setting0.dim layers = setting0.layers - Xmu0 = torch.tensor(setting0.Xmu).unsqueeze(0).to(device) - Xstd0 = torch.tensor(setting0.Xstd).unsqueeze(0).to(device=device) - Ymu0 = torch.tensor(setting0.Ymu).unsqueeze(0).to(device=device) - Ystd0 = torch.tensor(setting0.Ystd).unsqueeze(0).to(device=device) + Xmu0 = torch.tensor(norm0.input_mean).unsqueeze(0).to(device=device) + Xstd0 = torch.tensor(norm0.input_std).unsqueeze(0).to(device=device) + Ymu0 = torch.tensor(norm0.label_mean).unsqueeze(0).to(device=device) + Ystd0 = torch.tensor(norm0.label_std).unsqueeze(0).to(device=device) - Xmu1 = torch.tensor(setting1.Xmu).unsqueeze(0).to(device=device) - Xstd1 = torch.tensor(setting1.Xstd).unsqueeze(0).to(device=device) - Ymu1 = torch.tensor(setting1.Ymu).unsqueeze(0).to(device=device) - Ystd1 = torch.tensor(setting1.Ystd).unsqueeze(0).to(device=device) + Xmu1 = torch.tensor(norm1.input_mean).unsqueeze(0).to(device=device) + Xstd1 = torch.tensor(norm1.input_std).unsqueeze(0).to(device=device) + Ymu1 = torch.tensor(norm1.label_mean).unsqueeze(0).to(device=device) + Ystd1 = torch.tensor(norm1.label_std).unsqueeze(0).to(device=device) - Xmu2 = torch.tensor(setting2.Xmu).unsqueeze(0).to(device=device) - Xstd2 = torch.tensor(setting2.Xstd).unsqueeze(0).to(device=device) - Ymu2 = torch.tensor(setting2.Ymu).unsqueeze(0).to(device=device) - Ystd2 = torch.tensor(setting2.Ystd).unsqueeze(0).to(device=device) + Xmu2 = torch.tensor(norm2.input_mean).unsqueeze(0).to(device=device) + Xstd2 = torch.tensor(norm2.input_std).unsqueeze(0).to(device=device) + Ymu2 = torch.tensor(norm2.label_mean).unsqueeze(0).to(device=device) + Ystd2 = torch.tensor(norm2.label_std).unsqueeze(0).to(device=device) - #load module + #load model model0 = Net() model1 = Net() model2 = Net() + + path_list=os.listdir(model1Path) + for filename in path_list: + if os.path.splitext(filename)[1] == '.pt': + modelname = filename + if torch.cuda.is_available()==False: - check_point0 = torch.load(str("pytorchDNN/"+moduleName1+".pt"), map_location='cpu') - check_point1 = torch.load(str("pytorchDNN/"+moduleName2+".pt"), map_location='cpu') - check_point2 = torch.load(str("pytorchDNN/"+moduleName3+".pt"), map_location='cpu') + check_point0 = torch.load(str(model1Path+modelname), map_location='cpu') + check_point1 = torch.load(str(model2Path+modelname), map_location='cpu') + check_point2 = torch.load(str(model3Path+modelname), map_location='cpu') else: - check_point0 = torch.load(str("pytorchDNN/"+moduleName1+".pt")) - check_point1 = torch.load(str("pytorchDNN/"+moduleName2+".pt")) - check_point2 = torch.load(str("pytorchDNN/"+moduleName3+".pt")) + check_point0 = torch.load(str(model1Path+modelname)) + check_point1 = torch.load(str(model2Path+modelname)) + check_point2 = torch.load(str(model3Path+modelname)) model0.load_state_dict(check_point0) model1.load_state_dict(check_point1) @@ -142,10 +146,7 @@ def forward(self, x): model2 = torch.nn.DataParallel(model2, device_ids=device_ids) except Exception as e: print(e.args) -# print("check_point0") -# print(check_point0) -# print("fc.0.weight") -# print(model0.state_dict()['fc.0.weight']) + def inference(vec0, vec1, vec2): ''' @@ -173,8 +174,7 @@ def inference(vec0, vec1, vec2): input0_normalized = (input0_bct - Xmu0) / Xstd0 # input0_normalized[:, -1] = 0 #set Y_AR to 0 input0_normalized = input0_normalized.float() - #print("input0_normalized") - #print(input0_normalized[0]) + rho1 = input1_[:, 0].unsqueeze(1) input1_Y = input1_[:, 3:].clone() input1_bct = input1_[:, 1:] @@ -196,13 +196,7 @@ def inference(vec0, vec1, vec2): output0_normalized = model0(input0_normalized) output1_normalized = model1(input1_normalized) output2_normalized = model2(input2_normalized) - #print("output0_normalized") - #print(output0_normalized[0]) - # for name in model0.state_dict(): - # print(name) - - # print("fc.0.weight") - # print(model0.state_dict()['fc.0.weight']) + # post_processing output0_bct = (output0_normalized * Ystd0 + Ymu0) * delta_t + input0_bct output0_Y = (lamda * output0_bct[:, 2:] + 1)**(1 / lamda) diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 5ca2caf3..6dfb79a4 100644 --- a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "modeldrm19_0.pt"; - torchModel2 "modeldrm19_1.pt"; - torchModel3 "modeldrm19_2.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml deleted file mode 100644 index 321c72c1..00000000 --- a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml +++ /dev/null @@ -1,600 +0,0 @@ -generator: cti2yaml -cantera-version: 2.5.1 -date: Thu, 28 Jul 2022 12:32:02 +0800 -input-files: [drm19.cti] - -units: {length: cm, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [O, H, C, N, Ar] - species: [H2, H, O, O2, OH, H2O, HO2, CH2, CH2(S), CH3, CH4, CO, CO2, - HCO, CH2O, CH3O, C2H4, C2H5, C2H6, N2, AR] - kinetics: gas - reactions: all - transport: mixture-averaged - state: - T: 300.0 - P: 1.01325e+05 - -species: -- name: H2 - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, - -917.935173, 0.683010238] - - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, - -950.158922, -3.20502331] - transport: - model: gas - geometry: linear - diameter: 2.92 - well-depth: 38.0 - polarizability: 0.79 - rotational-relaxation: 280.0 - note: TPIS78 -- name: H - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, - 2.54736599e+04, -0.446682853] - - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, - 2.54736599e+04, -0.446682914] - transport: - model: gas - geometry: atom - diameter: 2.05 - well-depth: 145.0 - note: L7/88 -- name: O - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, - 2.91222592e+04, 2.05193346] - - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, - 2.92175791e+04, 4.78433864] - transport: - model: gas - geometry: atom - diameter: 2.75 - well-depth: 80.0 - note: L1/90 -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, - -1063.94356, 3.65767573] - - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, - -1088.45772, 5.45323129] - transport: - model: gas - geometry: linear - diameter: 3.458 - well-depth: 107.4 - polarizability: 1.6 - rotational-relaxation: 3.8 - note: TPIS89 -- name: OH - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, - 3615.08056, -0.103925458] - - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, - 3858.657, 4.4766961] - transport: - model: gas - geometry: linear - diameter: 2.75 - well-depth: 80.0 - note: RUS78 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, - -3.02937267e+04, -0.849032208] - - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, - -3.00042971e+04, 4.9667701] - transport: - model: gas - geometry: nonlinear - diameter: 2.605 - well-depth: 572.4 - dipole: 1.844 - rotational-relaxation: 4.0 - note: L8/89 -- name: HO2 - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, - 294.80804, 3.71666245] - - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, - 111.856713, 3.78510215] - transport: - model: gas - geometry: nonlinear - diameter: 3.458 - well-depth: 107.4 - rotational-relaxation: 1.0 - note: L5/89 -- name: CH2 - composition: {C: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, - 4.60040401e+04, 1.56253185] - - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, - 4.6263604e+04, 6.17119324] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: LS/93 -- name: CH2(S) - composition: {C: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, - 5.04968163e+04, -0.769118967] - - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, - 5.09259997e+04, 8.62650169] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: LS/93 -- name: CH3 - composition: {C: 1, H: 3} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, - 1.64449988e+04, 1.60456433] - - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, - 1.67755843e+04, 8.48007179] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: L11/89 -- name: CH4 - composition: {C: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, - -1.02466476e+04, -4.64130376] - - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, - -9468.34459, 18.437318] - transport: - model: gas - geometry: nonlinear - diameter: 3.746 - well-depth: 141.4 - polarizability: 2.6 - rotational-relaxation: 13.0 - note: L8/88 -- name: CO - composition: {C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, - -1.4344086e+04, 3.50840928] - - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, - -1.41518724e+04, 7.81868772] - transport: - model: gas - geometry: linear - diameter: 3.65 - well-depth: 98.1 - polarizability: 1.95 - rotational-relaxation: 1.8 - note: TPIS79 -- name: CO2 - composition: {C: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, - -4.83719697e+04, 9.90105222] - - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, - -4.8759166e+04, 2.27163806] - transport: - model: gas - geometry: linear - diameter: 3.763 - well-depth: 244.0 - polarizability: 2.65 - rotational-relaxation: 2.1 - note: L7/88 -- name: HCO - composition: {C: 1, H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, - 3839.56496, 3.39437243] - - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, - 4011.91815, 9.79834492] - transport: - model: gas - geometry: nonlinear - diameter: 3.59 - well-depth: 498.0 - note: L12/89 -- name: CH2O - composition: {C: 1, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, - -1.43089567e+04, 0.6028129] - - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, - -1.39958323e+04, 13.656323] - transport: - model: gas - geometry: nonlinear - diameter: 3.59 - well-depth: 498.0 - rotational-relaxation: 2.0 - note: L8/88 -- name: CH3O - composition: {C: 1, H: 3, O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 3000.0] - data: - - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, - 978.6011, 13.152177] - - [3.770799, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, - 127.83252, 2.929575] - transport: - model: gas - geometry: nonlinear - diameter: 3.69 - well-depth: 417.0 - dipole: 1.7 - rotational-relaxation: 2.0 - note: '121686' -- name: C2H4 - composition: {C: 2, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, - 5089.77593, 4.09733096] - - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, - 4939.88614, 10.3053693] - transport: - model: gas - geometry: nonlinear - diameter: 3.971 - well-depth: 280.8 - rotational-relaxation: 1.5 - note: L1/91 -- name: C2H5 - composition: {C: 2, H: 5} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, - 1.28416265e+04, 4.70720924] - - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, - 1.285752e+04, 13.4624343] - transport: - model: gas - geometry: nonlinear - diameter: 4.302 - well-depth: 252.3 - rotational-relaxation: 1.5 - note: L12/92 -- name: C2H6 - composition: {C: 2, H: 6} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, - -1.15222055e+04, 2.66682316] - - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, - -1.14263932e+04, 15.1156107] - transport: - model: gas - geometry: nonlinear - diameter: 4.302 - well-depth: 252.3 - rotational-relaxation: 1.5 - note: L8/88 -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, - -1020.8999, 3.950372] - - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, - -922.7977, 5.980528] - transport: - model: gas - geometry: linear - diameter: 3.621 - well-depth: 97.53 - polarizability: 1.76 - rotational-relaxation: 4.0 - note: '121286' -- name: AR - composition: {Ar: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - transport: - model: gas - geometry: atom - diameter: 3.33 - well-depth: 136.5 - note: '120186' - -reactions: -- equation: O + H + M <=> OH + M # Reaction 1 - type: three-body - rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: O + H2 <=> H + OH # Reaction 2 - rate-constant: {A: 5.0e+04, b: 2.67, Ea: 6290.0} -- equation: O + HO2 <=> OH + O2 # Reaction 3 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2 <=> H + HCO # Reaction 4 - rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2(S) <=> H + HCO # Reaction 5 - rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} -- equation: O + CH3 <=> H + CH2O # Reaction 6 - rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} -- equation: O + CH4 <=> OH + CH3 # Reaction 7 - rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} -- equation: O + CO + M <=> CO2 + M # Reaction 8 - type: three-body - rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} - efficiencies: {AR: 0.5, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 3.5, H2: 2.0, - H2O: 6.0, O2: 6.0} -- equation: O + HCO <=> OH + CO # Reaction 9 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: O + HCO <=> H + CO2 # Reaction 10 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2O <=> OH + HCO # Reaction 11 - rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} -- equation: O + C2H4 <=> CH3 + HCO # Reaction 12 - rate-constant: {A: 1.92e+07, b: 1.83, Ea: 220.0} -- equation: O + C2H5 <=> CH3 + CH2O # Reaction 13 - rate-constant: {A: 1.32e+14, b: 0.0, Ea: 0.0} -- equation: O + C2H6 <=> OH + C2H5 # Reaction 14 - rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} -- equation: O2 + CO <=> O + CO2 # Reaction 15 - rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} -- equation: O2 + CH2O <=> HO2 + HCO # Reaction 16 - rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} -- equation: H + O2 + M <=> HO2 + M # Reaction 17 - type: three-body - rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} - efficiencies: {AR: 0.0, C2H6: 1.5, CO: 0.75, CO2: 1.5, H2O: 0.0, N2: 0.0, - O2: 0.0} -- equation: H + 2 O2 <=> HO2 + O2 # Reaction 18 - rate-constant: {A: 3.0e+20, b: -1.72, Ea: 0.0} -- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 19 - rate-constant: {A: 9.38e+18, b: -0.76, Ea: 0.0} -- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 20 - rate-constant: {A: 3.75e+20, b: -1.72, Ea: 0.0} -- equation: H + O2 + AR <=> HO2 + AR # Reaction 21 - rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} -- equation: H + O2 <=> O + OH # Reaction 22 - rate-constant: {A: 8.3e+13, b: 0.0, Ea: 1.4413e+04} -- equation: 2 H + M <=> H2 + M # Reaction 23 - type: three-body - rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.63, C2H6: 3.0, CH4: 2.0, CO2: 0.0, H2: 0.0, H2O: 0.0} -- equation: 2 H + H2 <=> 2 H2 # Reaction 24 - rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} -- equation: 2 H + H2O <=> H2 + H2O # Reaction 25 - rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} -- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 26 - rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} -- equation: H + OH + M <=> H2O + M # Reaction 27 - type: three-body - rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} - efficiencies: {AR: 0.38, C2H6: 3.0, CH4: 2.0, H2: 0.73, H2O: 3.65} -- equation: H + HO2 <=> O2 + H2 # Reaction 28 - rate-constant: {A: 2.8e+13, b: 0.0, Ea: 1068.0} -- equation: H + HO2 <=> 2 OH # Reaction 29 - rate-constant: {A: 1.34e+14, b: 0.0, Ea: 635.0} -- equation: H + CH2 (+ M) <=> CH3 (+ M) # Reaction 30 - type: falloff - low-P-rate-constant: {A: 3.2e+27, b: -3.14, Ea: 1230.0} - high-P-rate-constant: {A: 2.5e+16, b: -0.8, Ea: 0.0} - Troe: {A: 0.68, T3: 78.0, T1: 1995.0, T2: 5590.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + CH3 (+ M) <=> CH4 (+ M) # Reaction 31 - type: falloff - low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2440.0} - high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 383.0} - Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + CH4 <=> CH3 + H2 # Reaction 32 - rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} -- equation: H + HCO (+ M) <=> CH2O (+ M) # Reaction 33 - type: falloff - low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} - high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} - Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + HCO <=> H2 + CO # Reaction 34 - rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} -- equation: H + CH2O (+ M) <=> CH3O (+ M) # Reaction 35 - type: falloff - low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} - high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} - Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} - efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} -- equation: H + CH2O <=> HCO + H2 # Reaction 36 - rate-constant: {A: 2.3e+10, b: 1.05, Ea: 3275.0} -- equation: H + CH3O <=> OH + CH3 # Reaction 37 - rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} -- equation: H + C2H4 (+ M) <=> C2H5 (+ M) # Reaction 38 - type: falloff - low-P-rate-constant: {A: 1.2e+42, b: -7.62, Ea: 6970.0} - high-P-rate-constant: {A: 1.08e+12, b: 0.454, Ea: 1820.0} - Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + C2H5 (+ M) <=> C2H6 (+ M) # Reaction 39 - type: falloff - low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} - high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} - Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + C2H6 <=> C2H5 + H2 # Reaction 40 - rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} -- equation: H2 + CO (+ M) <=> CH2O (+ M) # Reaction 41 - type: falloff - low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} - high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} - Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: OH + H2 <=> H + H2O # Reaction 42 - rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} -- equation: 2 OH <=> O + H2O # Reaction 43 - rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} -- equation: OH + HO2 <=> O2 + H2O # Reaction 44 - rate-constant: {A: 2.9e+13, b: 0.0, Ea: -500.0} -- equation: OH + CH2 <=> H + CH2O # Reaction 45 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH2(S) <=> H + CH2O # Reaction 46 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH3 <=> CH2 + H2O # Reaction 47 - rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} -- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 48 - rate-constant: {A: 2.501e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH4 <=> CH3 + H2O # Reaction 49 - rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} -- equation: OH + CO <=> H + CO2 # Reaction 50 - rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} -- equation: OH + HCO <=> H2O + CO # Reaction 51 - rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH2O <=> HCO + H2O # Reaction 52 - rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} -- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 53 - rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} -- equation: HO2 + CH2 <=> OH + CH2O # Reaction 54 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 55 - rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} -- equation: HO2 + CH3 <=> OH + CH3O # Reaction 56 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + CO <=> OH + CO2 # Reaction 57 - rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} -- equation: CH2 + O2 <=> OH + HCO # Reaction 58 - rate-constant: {A: 1.32e+13, b: 0.0, Ea: 1500.0} -- equation: CH2 + H2 <=> H + CH3 # Reaction 59 - rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} -- equation: CH2 + CH3 <=> H + C2H4 # Reaction 60 - rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2 + CH4 <=> 2 CH3 # Reaction 61 - rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} -- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 62 - rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} -- equation: CH2(S) + AR <=> CH2 + AR # Reaction 63 - rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} -- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 64 - rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + O2 <=> CO + H2O # Reaction 65 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + H2 <=> CH3 + H # Reaction 66 - rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 67 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 68 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} -- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 69 - rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} -- equation: CH2(S) + CO <=> CH2 + CO # Reaction 70 - rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 71 - rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 72 - rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + O2 <=> O + CH3O # Reaction 73 - rate-constant: {A: 2.675e+13, b: 0.0, Ea: 2.88e+04} -- equation: CH3 + O2 <=> OH + CH2O # Reaction 74 - rate-constant: {A: 3.6e+10, b: 0.0, Ea: 8940.0} -- equation: 2 CH3 (+ M) <=> C2H6 (+ M) # Reaction 75 - type: falloff - low-P-rate-constant: {A: 1.77e+50, b: -9.67, Ea: 6220.0} - high-P-rate-constant: {A: 2.12e+16, b: -0.97, Ea: 620.0} - Troe: {A: 0.5325, T3: 151.0, T1: 1038.0, T2: 4970.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: 2 CH3 <=> H + C2H5 # Reaction 76 - rate-constant: {A: 4.99e+12, b: 0.1, Ea: 1.06e+04} -- equation: CH3 + HCO <=> CH4 + CO # Reaction 77 - rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 78 - rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} -- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 79 - rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} -- equation: HCO + H2O <=> H + CO + H2O # Reaction 80 - rate-constant: {A: 2.244e+18, b: -1.0, Ea: 1.7e+04} -- equation: HCO + M <=> H + CO + M # Reaction 81 - type: three-body - rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} - efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 0.0} -- equation: HCO + O2 <=> HO2 + CO # Reaction 82 - rate-constant: {A: 7.6e+12, b: 0.0, Ea: 400.0} -- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 83 - rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} -- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 84 - rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml new file mode 120000 index 00000000..6aed11e7 --- /dev/null +++ b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/drm19.yaml @@ -0,0 +1 @@ +../../../../../mechanisms/CH4/drm19.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties b/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties index 4d82044e..54cefa64 100755 --- a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml b/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml index dea7ccb9..7bcdfe22 120000 --- a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml +++ b/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml @@ -1 +1 @@ -../../../../../mechanisms/CH4/gri30.yaml \ No newline at end of file +../../../mechanisms/CH4/gri30.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 5ca2caf3..6dfb79a4 100644 --- a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "modeldrm19_0.pt"; - torchModel2 "modeldrm19_1.pt"; - torchModel3 "modeldrm19_2.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml deleted file mode 100644 index 321c72c1..00000000 --- a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml +++ /dev/null @@ -1,600 +0,0 @@ -generator: cti2yaml -cantera-version: 2.5.1 -date: Thu, 28 Jul 2022 12:32:02 +0800 -input-files: [drm19.cti] - -units: {length: cm, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [O, H, C, N, Ar] - species: [H2, H, O, O2, OH, H2O, HO2, CH2, CH2(S), CH3, CH4, CO, CO2, - HCO, CH2O, CH3O, C2H4, C2H5, C2H6, N2, AR] - kinetics: gas - reactions: all - transport: mixture-averaged - state: - T: 300.0 - P: 1.01325e+05 - -species: -- name: H2 - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, - -917.935173, 0.683010238] - - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, - -950.158922, -3.20502331] - transport: - model: gas - geometry: linear - diameter: 2.92 - well-depth: 38.0 - polarizability: 0.79 - rotational-relaxation: 280.0 - note: TPIS78 -- name: H - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, - 2.54736599e+04, -0.446682853] - - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, - 2.54736599e+04, -0.446682914] - transport: - model: gas - geometry: atom - diameter: 2.05 - well-depth: 145.0 - note: L7/88 -- name: O - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, - 2.91222592e+04, 2.05193346] - - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, - 2.92175791e+04, 4.78433864] - transport: - model: gas - geometry: atom - diameter: 2.75 - well-depth: 80.0 - note: L1/90 -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, - -1063.94356, 3.65767573] - - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, - -1088.45772, 5.45323129] - transport: - model: gas - geometry: linear - diameter: 3.458 - well-depth: 107.4 - polarizability: 1.6 - rotational-relaxation: 3.8 - note: TPIS89 -- name: OH - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12, - 3615.08056, -0.103925458] - - [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14, - 3858.657, 4.4766961] - transport: - model: gas - geometry: linear - diameter: 2.75 - well-depth: 80.0 - note: RUS78 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, - -3.02937267e+04, -0.849032208] - - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, - -3.00042971e+04, 4.9667701] - transport: - model: gas - geometry: nonlinear - diameter: 2.605 - well-depth: 572.4 - dipole: 1.844 - rotational-relaxation: 4.0 - note: L8/89 -- name: HO2 - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, - 294.80804, 3.71666245] - - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, - 111.856713, 3.78510215] - transport: - model: gas - geometry: nonlinear - diameter: 3.458 - well-depth: 107.4 - rotational-relaxation: 1.0 - note: L5/89 -- name: CH2 - composition: {C: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, - 4.60040401e+04, 1.56253185] - - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, - 4.6263604e+04, 6.17119324] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: LS/93 -- name: CH2(S) - composition: {C: 1, H: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, - 5.04968163e+04, -0.769118967] - - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, - 5.09259997e+04, 8.62650169] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: LS/93 -- name: CH3 - composition: {C: 1, H: 3} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, - 1.64449988e+04, 1.60456433] - - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, - 1.67755843e+04, 8.48007179] - transport: - model: gas - geometry: linear - diameter: 3.8 - well-depth: 144.0 - note: L11/89 -- name: CH4 - composition: {C: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, - -1.02466476e+04, -4.64130376] - - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, - -9468.34459, 18.437318] - transport: - model: gas - geometry: nonlinear - diameter: 3.746 - well-depth: 141.4 - polarizability: 2.6 - rotational-relaxation: 13.0 - note: L8/88 -- name: CO - composition: {C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, - -1.4344086e+04, 3.50840928] - - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, - -1.41518724e+04, 7.81868772] - transport: - model: gas - geometry: linear - diameter: 3.65 - well-depth: 98.1 - polarizability: 1.95 - rotational-relaxation: 1.8 - note: TPIS79 -- name: CO2 - composition: {C: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, - -4.83719697e+04, 9.90105222] - - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, - -4.8759166e+04, 2.27163806] - transport: - model: gas - geometry: linear - diameter: 3.763 - well-depth: 244.0 - polarizability: 2.65 - rotational-relaxation: 2.1 - note: L7/88 -- name: HCO - composition: {C: 1, H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, - 3839.56496, 3.39437243] - - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, - 4011.91815, 9.79834492] - transport: - model: gas - geometry: nonlinear - diameter: 3.59 - well-depth: 498.0 - note: L12/89 -- name: CH2O - composition: {C: 1, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, - -1.43089567e+04, 0.6028129] - - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, - -1.39958323e+04, 13.656323] - transport: - model: gas - geometry: nonlinear - diameter: 3.59 - well-depth: 498.0 - rotational-relaxation: 2.0 - note: L8/88 -- name: CH3O - composition: {C: 1, H: 3, O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 3000.0] - data: - - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, - 978.6011, 13.152177] - - [3.770799, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, - 127.83252, 2.929575] - transport: - model: gas - geometry: nonlinear - diameter: 3.69 - well-depth: 417.0 - dipole: 1.7 - rotational-relaxation: 2.0 - note: '121686' -- name: C2H4 - composition: {C: 2, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, - 5089.77593, 4.09733096] - - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, - 4939.88614, 10.3053693] - transport: - model: gas - geometry: nonlinear - diameter: 3.971 - well-depth: 280.8 - rotational-relaxation: 1.5 - note: L1/91 -- name: C2H5 - composition: {C: 2, H: 5} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, - 1.28416265e+04, 4.70720924] - - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, - 1.285752e+04, 13.4624343] - transport: - model: gas - geometry: nonlinear - diameter: 4.302 - well-depth: 252.3 - rotational-relaxation: 1.5 - note: L12/92 -- name: C2H6 - composition: {C: 2, H: 6} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, - -1.15222055e+04, 2.66682316] - - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, - -1.14263932e+04, 15.1156107] - transport: - model: gas - geometry: nonlinear - diameter: 4.302 - well-depth: 252.3 - rotational-relaxation: 1.5 - note: L8/88 -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, - -1020.8999, 3.950372] - - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, - -922.7977, 5.980528] - transport: - model: gas - geometry: linear - diameter: 3.621 - well-depth: 97.53 - polarizability: 1.76 - rotational-relaxation: 4.0 - note: '121286' -- name: AR - composition: {Ar: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - transport: - model: gas - geometry: atom - diameter: 3.33 - well-depth: 136.5 - note: '120186' - -reactions: -- equation: O + H + M <=> OH + M # Reaction 1 - type: three-body - rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: O + H2 <=> H + OH # Reaction 2 - rate-constant: {A: 5.0e+04, b: 2.67, Ea: 6290.0} -- equation: O + HO2 <=> OH + O2 # Reaction 3 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2 <=> H + HCO # Reaction 4 - rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2(S) <=> H + HCO # Reaction 5 - rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} -- equation: O + CH3 <=> H + CH2O # Reaction 6 - rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} -- equation: O + CH4 <=> OH + CH3 # Reaction 7 - rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} -- equation: O + CO + M <=> CO2 + M # Reaction 8 - type: three-body - rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} - efficiencies: {AR: 0.5, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 3.5, H2: 2.0, - H2O: 6.0, O2: 6.0} -- equation: O + HCO <=> OH + CO # Reaction 9 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: O + HCO <=> H + CO2 # Reaction 10 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: O + CH2O <=> OH + HCO # Reaction 11 - rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} -- equation: O + C2H4 <=> CH3 + HCO # Reaction 12 - rate-constant: {A: 1.92e+07, b: 1.83, Ea: 220.0} -- equation: O + C2H5 <=> CH3 + CH2O # Reaction 13 - rate-constant: {A: 1.32e+14, b: 0.0, Ea: 0.0} -- equation: O + C2H6 <=> OH + C2H5 # Reaction 14 - rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} -- equation: O2 + CO <=> O + CO2 # Reaction 15 - rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} -- equation: O2 + CH2O <=> HO2 + HCO # Reaction 16 - rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} -- equation: H + O2 + M <=> HO2 + M # Reaction 17 - type: three-body - rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} - efficiencies: {AR: 0.0, C2H6: 1.5, CO: 0.75, CO2: 1.5, H2O: 0.0, N2: 0.0, - O2: 0.0} -- equation: H + 2 O2 <=> HO2 + O2 # Reaction 18 - rate-constant: {A: 3.0e+20, b: -1.72, Ea: 0.0} -- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 19 - rate-constant: {A: 9.38e+18, b: -0.76, Ea: 0.0} -- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 20 - rate-constant: {A: 3.75e+20, b: -1.72, Ea: 0.0} -- equation: H + O2 + AR <=> HO2 + AR # Reaction 21 - rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} -- equation: H + O2 <=> O + OH # Reaction 22 - rate-constant: {A: 8.3e+13, b: 0.0, Ea: 1.4413e+04} -- equation: 2 H + M <=> H2 + M # Reaction 23 - type: three-body - rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.63, C2H6: 3.0, CH4: 2.0, CO2: 0.0, H2: 0.0, H2O: 0.0} -- equation: 2 H + H2 <=> 2 H2 # Reaction 24 - rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} -- equation: 2 H + H2O <=> H2 + H2O # Reaction 25 - rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} -- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 26 - rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} -- equation: H + OH + M <=> H2O + M # Reaction 27 - type: three-body - rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} - efficiencies: {AR: 0.38, C2H6: 3.0, CH4: 2.0, H2: 0.73, H2O: 3.65} -- equation: H + HO2 <=> O2 + H2 # Reaction 28 - rate-constant: {A: 2.8e+13, b: 0.0, Ea: 1068.0} -- equation: H + HO2 <=> 2 OH # Reaction 29 - rate-constant: {A: 1.34e+14, b: 0.0, Ea: 635.0} -- equation: H + CH2 (+ M) <=> CH3 (+ M) # Reaction 30 - type: falloff - low-P-rate-constant: {A: 3.2e+27, b: -3.14, Ea: 1230.0} - high-P-rate-constant: {A: 2.5e+16, b: -0.8, Ea: 0.0} - Troe: {A: 0.68, T3: 78.0, T1: 1995.0, T2: 5590.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + CH3 (+ M) <=> CH4 (+ M) # Reaction 31 - type: falloff - low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2440.0} - high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 383.0} - Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + CH4 <=> CH3 + H2 # Reaction 32 - rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} -- equation: H + HCO (+ M) <=> CH2O (+ M) # Reaction 33 - type: falloff - low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} - high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} - Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + HCO <=> H2 + CO # Reaction 34 - rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} -- equation: H + CH2O (+ M) <=> CH3O (+ M) # Reaction 35 - type: falloff - low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5560.0} - high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2600.0} - Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} - efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} -- equation: H + CH2O <=> HCO + H2 # Reaction 36 - rate-constant: {A: 2.3e+10, b: 1.05, Ea: 3275.0} -- equation: H + CH3O <=> OH + CH3 # Reaction 37 - rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} -- equation: H + C2H4 (+ M) <=> C2H5 (+ M) # Reaction 38 - type: falloff - low-P-rate-constant: {A: 1.2e+42, b: -7.62, Ea: 6970.0} - high-P-rate-constant: {A: 1.08e+12, b: 0.454, Ea: 1820.0} - Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + C2H5 (+ M) <=> C2H6 (+ M) # Reaction 39 - type: falloff - low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} - high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} - Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: H + C2H6 <=> C2H5 + H2 # Reaction 40 - rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} -- equation: H2 + CO (+ M) <=> CH2O (+ M) # Reaction 41 - type: falloff - low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.435e+04} - high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} - Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: OH + H2 <=> H + H2O # Reaction 42 - rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} -- equation: 2 OH <=> O + H2O # Reaction 43 - rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} -- equation: OH + HO2 <=> O2 + H2O # Reaction 44 - rate-constant: {A: 2.9e+13, b: 0.0, Ea: -500.0} -- equation: OH + CH2 <=> H + CH2O # Reaction 45 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH2(S) <=> H + CH2O # Reaction 46 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH3 <=> CH2 + H2O # Reaction 47 - rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} -- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 48 - rate-constant: {A: 2.501e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH4 <=> CH3 + H2O # Reaction 49 - rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} -- equation: OH + CO <=> H + CO2 # Reaction 50 - rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} -- equation: OH + HCO <=> H2O + CO # Reaction 51 - rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} -- equation: OH + CH2O <=> HCO + H2O # Reaction 52 - rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} -- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 53 - rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} -- equation: HO2 + CH2 <=> OH + CH2O # Reaction 54 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 55 - rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} -- equation: HO2 + CH3 <=> OH + CH3O # Reaction 56 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + CO <=> OH + CO2 # Reaction 57 - rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} -- equation: CH2 + O2 <=> OH + HCO # Reaction 58 - rate-constant: {A: 1.32e+13, b: 0.0, Ea: 1500.0} -- equation: CH2 + H2 <=> H + CH3 # Reaction 59 - rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} -- equation: CH2 + CH3 <=> H + C2H4 # Reaction 60 - rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2 + CH4 <=> 2 CH3 # Reaction 61 - rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} -- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 62 - rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} -- equation: CH2(S) + AR <=> CH2 + AR # Reaction 63 - rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} -- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 64 - rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + O2 <=> CO + H2O # Reaction 65 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + H2 <=> CH3 + H # Reaction 66 - rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 67 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 68 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} -- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 69 - rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} -- equation: CH2(S) + CO <=> CH2 + CO # Reaction 70 - rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 71 - rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 72 - rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + O2 <=> O + CH3O # Reaction 73 - rate-constant: {A: 2.675e+13, b: 0.0, Ea: 2.88e+04} -- equation: CH3 + O2 <=> OH + CH2O # Reaction 74 - rate-constant: {A: 3.6e+10, b: 0.0, Ea: 8940.0} -- equation: 2 CH3 (+ M) <=> C2H6 (+ M) # Reaction 75 - type: falloff - low-P-rate-constant: {A: 1.77e+50, b: -9.67, Ea: 6220.0} - high-P-rate-constant: {A: 2.12e+16, b: -0.97, Ea: 620.0} - Troe: {A: 0.5325, T3: 151.0, T1: 1038.0, T2: 4970.0} - efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, - H2O: 6.0} -- equation: 2 CH3 <=> H + C2H5 # Reaction 76 - rate-constant: {A: 4.99e+12, b: 0.1, Ea: 1.06e+04} -- equation: CH3 + HCO <=> CH4 + CO # Reaction 77 - rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 78 - rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} -- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 79 - rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} -- equation: HCO + H2O <=> H + CO + H2O # Reaction 80 - rate-constant: {A: 2.244e+18, b: -1.0, Ea: 1.7e+04} -- equation: HCO + M <=> H + CO + M # Reaction 81 - type: three-body - rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} - efficiencies: {C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 0.0} -- equation: HCO + O2 <=> HO2 + CO # Reaction 82 - rate-constant: {A: 7.6e+12, b: 0.0, Ea: 400.0} -- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 83 - rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} -- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 84 - rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml new file mode 120000 index 00000000..6aed11e7 --- /dev/null +++ b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml @@ -0,0 +1 @@ +../../../../../mechanisms/CH4/drm19.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties index 31f4052e..8e1a85d2 100644 --- a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/libtorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/twoD_tripleFlame/H2/libtorchIntegrator/constant/CanteraTorchProperties index 11bd8d23..d6027303 100644 --- a/examples/dfLowMachFoam/twoD_tripleFlame/H2/libtorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/twoD_tripleFlame/H2/libtorchIntegrator/constant/CanteraTorchProperties @@ -39,8 +39,7 @@ TorchSettings torchModel1 "new_ESH2sub1.pt"; torchModel2 "new_ESH2sub2.pt"; torchModel3 "new_ESH2sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/constant/CanteraTorchProperties index 9f070521..aa558072 100644 --- a/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch on; GPU on; log on; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; + coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/inference.py b/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/inference.py index 5cfc4065..2ceabdf4 100644 --- a/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/inference.py +++ b/examples/dfLowMachFoam/twoD_tripleFlame/H2/pytorchIntegrator/inference.py @@ -10,12 +10,10 @@ import torch.profiler import os -torch.set_printoptions(precision=10) -print('position 0 in inference.py') -device = torch.device("cuda") -device_ids = range(torch.cuda.device_count()) +torch.set_printoptions(precision=10) + class MyGELU(torch.nn.Module): def __init__(self): @@ -51,51 +49,101 @@ def forward(self, x): x = self.fc(x) return x try: + #load variables from constant/CanteraTorchProperties + path_r = r"./constant/CanteraTorchProperties" + with open(path_r, "r") as f: + data = f.read() + i = data.index('torchModel') + a = data.index('"',i) + b = data.index('sub',a) + c = data.index('"',b+1) + modelName_split1 = data[a+1:b+3] + modelName_split2 = data[b+3:c] + + modelPath = str(modelName_split1+modelName_split2) + model1Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"1"+modelName_split2+"/checkpoint/") + model2Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"2"+modelName_split2+"/checkpoint/") + model3Path = str("mechanisms/"+modelPath+"/"+modelName_split1+"3"+modelName_split2+"/checkpoint/") + + i = data.index('GPU') + a = data.index(';', i) + b = data.rfind(' ',i+1,a) + switch_GPU = data[b+1:a] + + #load OpenFOAM switch + switch_on = ["true", "True", "on", "yes", "y", "t", "any"] + switch_off = ["false", "False", "off", "no", "n", "f", "none"] + if switch_GPU in switch_on: + device = torch.device("cuda") + device_ids = range(torch.cuda.device_count()) + elif switch_GPU in switch_off: + device = torch.device("cpu") + device_ids = [0] + else: + print("invalid setting!") + os._exit(0) + + + #glbal variable will only init once when called interperter #load parameters from json - setting0 = json2Parser('pytorchDNN/settings1.json') - setting1 = json2Parser('pytorchDNN/settings2.json') - setting2 = json2Parser('pytorchDNN/settings3.json') - + + norm0 = json2Parser(str(model1Path+"norm.json")) + norm1 = json2Parser(str(model2Path+"norm.json")) + norm2 = json2Parser(str(model3Path+"norm.json")) + setting0 = json2Parser(str(model1Path+"settings.json")) lamda = setting0.power_transform delta_t = setting0.delta_t dim = setting0.dim layers = setting0.layers + - Xmu0 = torch.tensor(setting0.Xmu).unsqueeze(0).to(device) - Xstd0 = torch.tensor(setting0.Xstd).unsqueeze(0).to(device=device) - Ymu0 = torch.tensor(setting0.Ymu).unsqueeze(0).to(device=device) - Ystd0 = torch.tensor(setting0.Ystd).unsqueeze(0).to(device=device) + Xmu0 = torch.tensor(norm0.input_mean).unsqueeze(0).to(device=device) + Xstd0 = torch.tensor(norm0.input_std).unsqueeze(0).to(device=device) + Ymu0 = torch.tensor(norm0.label_mean).unsqueeze(0).to(device=device) + Ystd0 = torch.tensor(norm0.label_std).unsqueeze(0).to(device=device) - Xmu1 = torch.tensor(setting1.Xmu).unsqueeze(0).to(device=device) - Xstd1 = torch.tensor(setting1.Xstd).unsqueeze(0).to(device=device) - Ymu1 = torch.tensor(setting1.Ymu).unsqueeze(0).to(device=device) - Ystd1 = torch.tensor(setting1.Ystd).unsqueeze(0).to(device=device) + Xmu1 = torch.tensor(norm1.input_mean).unsqueeze(0).to(device=device) + Xstd1 = torch.tensor(norm1.input_std).unsqueeze(0).to(device=device) + Ymu1 = torch.tensor(norm1.label_mean).unsqueeze(0).to(device=device) + Ystd1 = torch.tensor(norm1.label_std).unsqueeze(0).to(device=device) - Xmu2 = torch.tensor(setting2.Xmu).unsqueeze(0).to(device=device) - Xstd2 = torch.tensor(setting2.Xstd).unsqueeze(0).to(device=device) - Ymu2 = torch.tensor(setting2.Ymu).unsqueeze(0).to(device=device) - Ystd2 = torch.tensor(setting2.Ystd).unsqueeze(0).to(device=device) - print('position 1 in inference.py') + Xmu2 = torch.tensor(norm2.input_mean).unsqueeze(0).to(device=device) + Xstd2 = torch.tensor(norm2.input_std).unsqueeze(0).to(device=device) + Ymu2 = torch.tensor(norm2.label_mean).unsqueeze(0).to(device=device) + Ystd2 = torch.tensor(norm2.label_std).unsqueeze(0).to(device=device) - #load module + #load model model0 = Net() model1 = Net() model2 = Net() - check_point0 = torch.load('pytorchDNN/ESH2-sub1.pt') - check_point1 = torch.load('pytorchDNN/ESH2-sub2.pt') - check_point2 = torch.load('pytorchDNN/ESH2-sub3.pt') + + path_list=os.listdir(model1Path) + for filename in path_list: + if os.path.splitext(filename)[1] == '.pt': + modelname = filename + + + if torch.cuda.is_available()==False: + check_point0 = torch.load(str(model1Path+modelname), map_location='cpu') + check_point1 = torch.load(str(model2Path+modelname), map_location='cpu') + check_point2 = torch.load(str(model3Path+modelname), map_location='cpu') + else: + check_point0 = torch.load(str(model1Path+modelname)) + check_point1 = torch.load(str(model2Path+modelname)) + check_point2 = torch.load(str(model3Path+modelname)) + model0.load_state_dict(check_point0) model1.load_state_dict(check_point1) model2.load_state_dict(check_point2) model0.to(device=device) model1.to(device=device) model2.to(device=device) + if len(device_ids) > 1: model0 = torch.nn.DataParallel(model0, device_ids=device_ids) model1 = torch.nn.DataParallel(model1, device_ids=device_ids) model2 = torch.nn.DataParallel(model2, device_ids=device_ids) - print('call init') except Exception as e: print(e.args) @@ -148,8 +196,7 @@ def inference(vec0, vec1, vec2): output0_normalized = model0(input0_normalized) output1_normalized = model1(input1_normalized) output2_normalized = model2(input2_normalized) - - + # post_processing output0_bct = (output0_normalized * Ystd0 + Ymu0) * delta_t + input0_bct output0_Y = (lamda * output0_bct[:, 2:] + 1)**(1 / lamda) diff --git a/examples/dfSprayFoam/aachenBomb/C7_oneStep.yaml b/examples/dfSprayFoam/aachenBomb/C7_oneStep.yaml index df9633a3..c1698cb6 120000 --- a/examples/dfSprayFoam/aachenBomb/C7_oneStep.yaml +++ b/examples/dfSprayFoam/aachenBomb/C7_oneStep.yaml @@ -1 +1 @@ -../../../../../mechanisms/C7H16/C7_oneStep.yaml \ No newline at end of file +../../../mechanisms/C7H16/C7_oneStep.yaml \ No newline at end of file diff --git a/examples/dfSprayFoam/aachenBomb/constant/CanteraTorchProperties b/examples/dfSprayFoam/aachenBomb/constant/CanteraTorchProperties index f982df36..ce9f5b7f 100644 --- a/examples/dfSprayFoam/aachenBomb/constant/CanteraTorchProperties +++ b/examples/dfSprayFoam/aachenBomb/constant/CanteraTorchProperties @@ -36,11 +36,8 @@ TorchSettings torch off; GPU off; log off; - torchModel1 "ESH2-sub1.pt"; - torchModel2 "ESH2-sub2.pt"; - torchModel3 "ESH2-sub3.pt"; - coresPerGPU 4; - GPUsPerNode 4; + torchModel ""; + coresPerNode 4; } loadbalancing diff --git a/examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH b/examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH deleted file mode 100644 index 27dc8ab6..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH +++ /dev/null @@ -1,69 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ -| ========= | | -| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | -| \\ / O peration | Version: plus | -| \\ / A nd | Web: www.OpenFOAM.com | -| \\/ M anipulation | | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class volScalarField; - location "0"; - object C3H6O; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -dimensions [0 0 0 0 0 0 0]; - -internalField uniform 0; - -boundaryField -{ - inletFuel - { - type fixedValue; - value uniform 0.0560; - } - - wallOutside - { - type zeroGradient; - } - - wallTube - { - type zeroGradient; - } - - inletPilot - { - type fixedValue; - value uniform 0; - } - - inletAir - { - type fixedValue; - value uniform 0; - } - - outlet - { - type zeroGradient; - } - - frontAndBack_pos - { - type wedge; - } - - frontAndBack_neg - { - type wedge; - } -} - - -// ************************************************************************* // diff --git a/examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH.gz b/examples/dfSprayFoam/sydneySprayBurner/0/C2H5OH.gz new file mode 100644 index 0000000000000000000000000000000000000000..5fda47883ffb2004a17c036dbb2e46d6ffc06b26 GIT binary patch literal 450 zcmV;z0X_a7iwFqROmkxZ14A-MHBU$YwUb|O+At8n-~B00eFQ`60gZ<#+$=s5j`4-T-F(J`6e?E7v94!p%zG6BK`?4&DyKILUt^dWVfF1{P;9BNRH7TCb zzvU5QJ6d`Xi;1sesgV6oeQ3SoSttetl$TjM^kS4!xBWSIM31d=QG@7fp zxq(j0x=g4_W+^!>xOwqsO=F~1Xk&-UYr$5FeaW#sp_P0_anF^*$=+vEt1X{>tl{YD zy6N#N^PiF{l{i~SfgOQ7Q)&KN0CKj9aB2ru shP0h(am%xxk2w_`oD#(o{vDw4={<4-e?#P)8VH$sf8IelqZHLzYD;y+{qv2MP zZg}@-ipm=SBRT!8TyBG||KDZ#WbjApzQ-Z7*3+0VsVy4KRor}m zPRqJYs9I(zIW4$(_h-#uq*iEShst{)R-1j#v3)}e`G(@2D~IE4&Z>4>Ia{sGfIpaj zlw7IA*+L5JQ2B+1t_>FwwcSI^Tzd5TzRmAakv(aj7sGv(i8QCw_(Oo4trU(O!orZY p6D_{-?DaXPqJvYSc)`B|G`{=~phEcn;Z#=t51$?YQ_B?w0031G*3AF_ literal 0 HcmV?d00001 diff --git a/examples/dfSprayFoam/sydneySprayBurner/0/H2O b/examples/dfSprayFoam/sydneySprayBurner/0/H2O deleted file mode 100644 index c83172d9..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/0/H2O +++ /dev/null @@ -1,69 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ -| ========= | | -| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | -| \\ / O peration | Version: plus | -| \\ / A nd | Web: www.OpenFOAM.com | -| \\/ M anipulation | | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - 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version 2.0; - format ascii; - class volScalarField; - location "0"; - object nut; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -dimensions [0 2 -1 0 0 0 0]; - -internalField uniform 0; - -boundaryField -{ - wallTube - { - /* type nutkWallFunction; - Cmu 0.09; - kappa 0.41; - E 9.8; - value $internalField;*/ - type nutkWallFunction; - value uniform 0; - } - - outlet - { - type calculated; - value $internalField; - } - - inletPilot - { - type calculated; - value $internalField; - } - - inletAir - { - type calculated; - value $internalField; - } - - wallOutside - { - /* type nutkWallFunction; - Cmu 0.09; - kappa 0.41; - E 9.8; - value $internalField;*/ - type nutkWallFunction; - value uniform 0; - } - - inletFuel - { - type calculated; - value $internalField; - } - - frontAndBack_pos - { - type wedge; - } - - frontAndBack_neg - { - type wedge; - } -} - - -// ************************************************************************* // diff --git a/examples/dfSprayFoam/sydneySprayBurner/0/nut.gz b/examples/dfSprayFoam/sydneySprayBurner/0/nut.gz new file mode 100644 index 0000000000000000000000000000000000000000..e5aeb2a8053f861e1c1e05a49a362ce93fe41f1b GIT binary patch literal 496 zcmV^ND|BGznzop`?Zz0dl-_e+j~(E$raFgrem(ZPrI>5^>VV`s2$ znBq=8E@KJDcTZ zXO?jopKZ|ad^)ImrM9 z*AqE5fkSzBd`VFYf|QEiS=f{DHy2OR>vyQvhvU6H=yy6g*BM*D;ZpEfi!YWgEgWw) zi~9s11A($!;Y})3*<^e+gy}to6I_th1;TN50#hQH)AJ`@3v@V`K!utcL8|5bLtVSm z5TKH_-YmZe^f(xUDp&u)CFaApZ<=PX%yv-F{3o6R1{|CLSE91AO>vw4%{F+pjnzw7 zMtq(LiR_j608g=DA=tqn9R=ep={Yws16~(GL~|i|z3k}|$%}$Zt~39l@xP?v<1Kd5 zooJ-|0gIMZjo2GY66pQeN)pCOF-PT#Xmh*Thras`AdTyK#F$V9wc;{s=g%tPi-i5u z%Q@s^Rmt^BaAKpw>O{bcd0+oq1zp+@lH4;t7Z9|63bB%Rv zHI6>qs&su2cGoIc3nP?^axNrwh59zpKo|?X?S0>9;log.dfSprayForam 2>&1 & +runApplication mpirun -np 4 $application -parallel >log.dfSprayForam 2>&1 & diff --git a/examples/dfSprayFoam/sydneySprayBurner/chemkin/chem.inp b/examples/dfSprayFoam/sydneySprayBurner/chemkin/chem.inp deleted file mode 100644 index eda1d4ef..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/chemkin/chem.inp +++ /dev/null @@ -1,126 +0,0 @@ -! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format -! See README30 file at anonymous FTP site unix.sri.com, directory gri; -! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or -! through http://www.gri.org , under 'Basic Research', -! for additional information, contacts, and disclaimer -ELEMENTS -N AR HE H O C -END -SPECIES -N2 AR HE H O2 OH O H2 -H2O HO2 CO CO2 HCO CH3 CH4 CH2O -T-CH2 S-CH2 C2H4 CH3O C2H5 C2H6 H2O2 C2H2 -C2H3 CH2CHO CH2CO CH2OH CH3CHO CH3CO -C2H5OH CH2CH2OH CH3CHOH CH3CH2O -END -!THERMO -! Insert GRI-Mech thermodynamics here or use in default file -!END -REACTIONS -H+O2 = OH+O 3.520000E+16 -7.000000E-01 1.706979E+04 -H2+O = OH+H 5.060000E+04 2.670000E+00 6.290630E+03 -H2+OH = H2O+H 1.170000E+09 1.300000E+00 3.635280E+03 -H2O+O = 2OH 7.000000E+05 2.330000E+00 1.454828E+04 -2H+M = H2+M 1.300000E+18 -1.000000E+00 0.000000E+00 - AR /5.000000E-01/ HE /5.000000E-01/ H2 /2.500000E+00/ H2O /1.200000E+01/ CO /1.900000E+00/ CO2 /3.800000E+00/ -H+OH+M = H2O+M 4.000000E+22 -2.000000E+00 0.000000E+00 - AR /3.800000E-01/ HE /3.800000E-01/ H2 /2.500000E+00/ H2O /1.200000E+01/ CO /1.900000E+00/ CO2 /3.800000E+00/ -H+O+M = OH+M 4.710000E+18 -1.000000E+00 0.000000E+00 - AR /7.500000E-01/ HE /7.500000E-01/ H2 /2.500000E+00/ H2O /1.200000E+01/ CO /1.900000E+00/ CO2 /3.800000E+00/ -H+O2(+M) = HO2(+M) 4.650000E+12 4.400000E-01 0.000000E+00 - AR /7.000000E-01/ HE /7.000000E-01/ H2 /2.500000E+00/ H2O /1.600000E+01/ CO /1.200000E+00/ CO2 /2.400000E+00/ C2H6 /1.500000E+00/ - LOW /5.750000E+19 -1.400000E+00 0.000000E+00/ - TROE /5.000000E-01 1.000000E-30 1.000000E+30/ -HO2+H = 2OH 7.080000E+13 0.000000E+00 2.949300E+02 -HO2+H => H2+O2 1.660000E+13 0.000000E+00 8.229000E+02 -HO2+H = H2O+O 3.100000E+13 0.000000E+00 1.720840E+03 -HO2+O => OH+O2 2.000000E+13 0.000000E+00 0.000000E+00 -HO2+OH = H2O+O2 7.000000E+12 0.000000E+00 -1.094650E+03 - DUPLICATE -HO2+OH = H2O+O2 4.500000E+14 0.000000E+00 1.092973E+04 - DUPLICATE -2OH(+M) = H2O2(+M) 9.550000E+13 -2.700000E-01 0.000000E+00 - AR /7.000000E-01/ HE /4.000000E-01/ H2 /2.500000E+00/ H2O /6.000000E+00/ H2O2 /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ - LOW /2.760000E+25 -3.200000E+00 0.000000E+00/ - TROE /5.700000E-01 1.000000E+30 1.000000E-30/ -2HO2 => H2O2+O2 1.030000E+14 0.000000E+00 1.104207E+04 - DUPLICATE -2HO2 => H2O2+O2 1.940000E+11 0.000000E+00 -1.408940E+03 - DUPLICATE -H2O2+OH => H2O+HO2 1.740000E+12 0.000000E+00 1.434030E+03 - DUPLICATE -H2O2+OH => H2O+HO2 7.590000E+13 0.000000E+00 7.272940E+03 - DUPLICATE -CO+OH = CO2+H 4.400000E+06 1.500000E+00 -7.409200E+02 -HCO+M => CO+H+M 1.860000E+17 -1.000000E+00 1.700048E+04 - H2 /1.900000E+00/ H2O /1.200000E+01/ CO /2.500000E+00/ CO2 /2.500000E+00/ -HCO+H => CO+H2 5.000000E+13 0.000000E+00 0.000000E+00 -HCO+OH => CO+H2O 3.000000E+13 0.000000E+00 0.000000E+00 -HCO+O2 => CO+HO2 7.580000E+12 0.000000E+00 4.098900E+02 -HCO+CH3 => CO+CH4 5.000000E+13 0.000000E+00 0.000000E+00 -CH2O+H => HCO+H2 5.740000E+07 1.900000E+00 2.748570E+03 -CH2O+O => HCO+OH 3.500000E+13 0.000000E+00 3.513380E+03 -CH2O+OH => HCO+H2O 3.900000E+10 8.900000E-01 4.063100E+02 -CH4+H => H2+CH3 1.300000E+04 3.000000E+00 8.037760E+03 -CH4+OH => H2O+CH3 1.600000E+07 1.830000E+00 2.782030E+03 -CH3+OH = S-CH2+H2O 4.000000E+13 0.000000E+00 2.502390E+03 -CH3+O => CH2O+H 8.430000E+13 0.000000E+00 0.000000E+00 -CH3+HO2 => CH3O+OH 5.000000E+12 0.000000E+00 0.000000E+00 -CH3+O2 => CH2O+OH 3.300000E+11 0.000000E+00 8.941200E+03 -2CH3 = C2H5+H 3.160000E+13 0.000000E+00 1.469885E+04 -H+CH3(+M) => CH4(+M) 1.270000E+16 -6.300000E-01 3.828900E+02 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /1.600000E+01/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ - LOW /2.470000E+33 -4.760000E+00 2.440010E+03/ - TROE /7.830000E-01 7.400000E+01 2.941000E+03 6.964000E+03/ -2CH3(+M) => C2H6(+M) 1.810000E+13 0.000000E+00 0.000000E+00 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ C2H6 /3.000000E+00/ - LOW /1.270000E+41 -7.000000E+00 2.762910E+03/ - TROE /6.200000E-01 7.300000E+01 1.200000E+03/ -S-CH2+O2 => CO+OH+H 3.130000E+13 0.000000E+00 0.000000E+00 -T-CH2+O2 => CO2+H2 2.630000E+12 0.000000E+00 1.491400E+03 -T-CH2+O2 => CO+OH+H 6.580000E+12 0.000000E+00 1.491400E+03 -CH3O+M => CH2O+H+M 7.780000E+13 0.000000E+00 1.351338E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ -C2H6+OH = C2H5+H2O 2.200000E+07 1.900000E+00 1.123330E+03 -C2H5(+M) = C2H4+H(+M) 1.110000E+10 1.037000E+00 3.676864E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ - LOW /3.990000E+33 -4.990000E+00 4.000000E+04/ - TROE /1.680000E-01 1.200000E+03 1.000000E-30/ -C2H4+OH = C2H3+H2O 5.530000E+05 2.310000E+00 2.963670E+03 -C2H3+H => C2H2+H2 4.000000E+13 0.000000E+00 0.000000E+00 -C2H3+O2 => CH2O+HCO 1.700000E+29 -5.312000E+00 6.503110E+03 -C2H3+O2 => CH2CHO+O 7.000000E+14 -6.110000E-01 5.262430E+03 -C2H2+O = T-CH2+CO 1.600000E+14 0.000000E+00 9.894840E+03 -CH2CO+H => CH3+CO 1.500000E+09 1.430000E+00 2.688810E+03 -CH2OH+O2 => CH2O+HO2 5.000000E+12 0.000000E+00 0.000000E+00 -CH2CO+OH => CH2OH+CO 1.020000E+13 0.000000E+00 0.000000E+00 -CH2CHO => CH2CO+H 1.047000E+37 -7.189000E+00 4.434034E+04 -CH3CHO = CH3+HCO 7.000000E+15 0.000000E+00 8.170005E+04 -CH3CO(+M) => CH3+CO(+M) 3.000000E+12 0.000000E+00 1.670005E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ - LOW /1.200000E+15 0.000000E+00 1.250000E+04/ - TROE /1.000000E+00 1.000000E+00 1.000000E+07 1.000000E+07/ -CH3CHO+OH => CH3CO+H2O 3.370000E+12 0.000000E+00 -6.199800E+02 -CH3CHO+H => CH3CO+H2 4.660000E+13 -3.000000E-01 2.989960E+03 -CH3CHO+H => CH2CHO+H2 1.850000E+12 4.000000E-01 5.359940E+03 -C2H5OH(+M) => CH3+CH2OH(+M) 5.000000E+15 0.000000E+00 8.200000E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ - LOW /3.000000E+16 0.000000E+00 5.800000E+04/ - TROE /5.000000E-01 1.000000E-30 1.000000E+30/ -C2H5OH(+M) = C2H4+H2O(+M) 8.000000E+13 0.000000E+00 6.500000E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ - LOW /1.000000E+17 0.000000E+00 5.400000E+04/ - TROE /5.000000E-01 1.000000E-30 1.000000E+30/ -C2H5OH+OH => CH2CH2OH+H2O 1.810000E+11 4.000000E-01 7.170200E+02 -C2H5OH+OH => CH3CHOH+H2O 3.090000E+10 5.000000E-01 -3.800200E+02 -C2H5OH+OH => CH3CH2O+H2O 1.050000E+10 8.000000E-01 7.170200E+02 -C2H5OH+H => CH3CHOH+H2 2.580000E+07 1.600000E+00 2.830070E+03 -C2H5OH+O => CH3CH2O+OH 1.580000E+07 2.000000E+00 4.450050E+03 -C2H5OH+HO2 => CH3CHOH+H2O2 8.200000E+03 2.500000E+00 1.079995E+04 -C2H4+OH = CH2CH2OH 2.410000E+11 0.000000E+00 -2.380020E+03 -CH3CH2O+M => CH3CHO+H+M 5.600000E+34 -5.900000E+00 2.529995E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ -CH3CH2O+M => CH3+CH2O+M 5.350000E+37 -7.000000E+00 2.379995E+04 - AR /7.000000E-01/ H2 /2.000000E+00/ H2O /6.000000E+00/ CO /1.500000E+00/ CO2 /2.000000E+00/ CH4 /2.000000E+00/ -CH3CHOH+O2 => CH3CHO+HO2 4.820000E+13 0.000000E+00 5.020080E+03 -END diff --git a/examples/dfSprayFoam/sydneySprayBurner/chemkin/therm.dat b/examples/dfSprayFoam/sydneySprayBurner/chemkin/therm.dat deleted file mode 100644 index 728569f9..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/chemkin/therm.dat +++ /dev/null @@ -1,326 +0,0 @@ -THERMO ALL - 250.000 1000.000 5000.000 -! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 -! NASA Polynomial format for CHEMKIN-II -! see README file for disclaimer -N2 000000N 2 G 300 5000 1000 1 - 2.92664000E+00 1.48797680E-03-5.68476000E-07 1.00970380E-10-6.75335100E-15 2 --9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824040E-03-3.96322200E-06 3 - 5.64151500E-09-2.44485400E-12-1.02089990E+03 3.95037200E+00 4 -AR 000000AR 1 G 300 5000 1000 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 4.36600000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600000E+00 4 -HE 000000HE 1 G 300 5000 1000 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 4 -H 000000H 1 G 300 5000 1000 1 - 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 - 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 - 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 -O2 000000O 2 G 300 5000 1000 1 - 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 --1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 --9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 -OH 000000H 1O 1 G 300 5000 1000 1 - 2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2 - 3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3 --5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 4 -O 000000O 1 G 300 5000 1000 1 - 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 - 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 --6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 -H2 000000H 2 G 300 5000 1000 1 - 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 --9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 - 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 -H2O 000000H 2O 1 G 300 5000 1000 1 - 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 --3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 --5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 -HO2 000000H 1O 2 G 300 5000 1000 1 - 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 - 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 --2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 -H2O2 000000H 2O 2 G 300 5000 1000 1 - 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 --1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 --2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 -CO 000000O 1C 1 G 300 5000 1000 1 - 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 --1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 - 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 -CO2 000000O 2C 1 G 300 5000 1000 1 - 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 --4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 - 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 -HCO 000000H 1O 1C 1 G 300 5000 1000 1 - 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 - 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 --1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 -CH3 000000H 3C 1 G 300 5000 1000 1 - 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 - 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 --6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 -CH4 000000H 4C 1 G 300 5000 1000 1 - 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 --9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 --4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 -CH2O 000000H 2O 1C 1 G 300 5000 1000 1 - 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 --1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 --3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 -T-CH2 000000H 2C 1 G 300 5000 1000 1 - 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 - 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 --3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 -S-CH2 000000H 2C 1 G 300 5000 1000 1 - 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 - 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 --6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 -C2H4 000000H 4C 2 G 300 5000 1000 1 - 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 - 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 --6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4 -CH3O 000000H 3O 1C 1 G 300 5000 1000 1 - 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 - 3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 --4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 4 -C2H5 000000H 5C 2 G 300 5000 1000 1 - 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 - 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 --5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4 -C2H6 000000H 6C 2 G 300 5000 1000 1 - 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 --1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 --7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4 -CH 000000H 1C 1 G 300 5000 1000 1 - 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 - 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 - 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 -C2H2 000000H 2C 2 G 300 5000 1000 1 - 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 - 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 - 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4 -C2H4OOH 000000H 5O 2C 2 G 300 5000 1000 1 - 1.16258666E+01 1.00826346E-02-3.47934362E-06 5.43394220E-10-3.16569294E-14 2 --9.10568267E+02-3.18522902E+01 8.13237801E-01 3.90063400E-02-3.40643855E-05 3 - 1.55066226E-08-2.84069840E-12 2.50785787E+03 2.49684459E+01 4 -OC2H3OOH 000000H 4O 3C 2 G 300 5000 1000 1 - 1.24064339E+01 9.47233784E-03-3.28107928E-06 5.13772211E-10-2.99872803E-14 2 --3.49123142E+04-3.39479874E+01 5.52382546E+00 2.42068306E-02-1.52898974E-05 3 - 5.01728362E-09-6.96406358E-13-3.23406789E+04 3.57240645E+00 4 -C2H3 000000H 3C 2 G 300 5000 1000 1 - 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 - 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 --3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4 -CH2CHO 000000H 3O 1C 2 G 300 5000 1000 1 - 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0.37459804E+01 0.43450773E-04 0.29705984E-06-0.68651804E-10 0.44134174E-14 2 - 0.52353188E+05 0.27867600E+01 0.36129350E+01-0.95551327E-03 0.21442976E-05 3 --0.31516324E-09-0.46430356E-12 0.52525340E+05 0.39804995E+01 0.52571034E+05 4 -HCN L 7/88H 1C 1N 1 0G 200.000 6000.000 1000. 1 - 0.38022392E+01 0.31464227E-02-0.10632185E-05 0.16619757E-09-0.97997567E-14 2 - 0.14910512E+05 0.15754601E+01 0.22589885E+01 0.10051170E-01-0.13351763E-04 3 - 0.10092349E-07-0.30089029E-11 0.15215853E+05 0.89164418E+01 0.16236675E+05 4 -N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000. 1 - 0.48230729E+01 0.26270251E-02-0.95850872E-06 0.16000712E-09-0.97752302E-14 2 - 0.80734047E+04-0.22017208E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3 - 0.96819803E-08-0.29307182E-11 0.87417746E+04 0.10757992E+02 0.98141682E+04 4 -HNO L12/89H 1N 1O 1 0G 200.000 3500.000 1000. 1 - 0.31655229E+01 0.30000862E-02-0.39436619E-06-0.38575815E-10 0.70807189E-14 2 - 0.11194426E+05 0.76477833E+01 0.45352475E+01-0.56853972E-02 0.18519850E-04 3 --0.17188273E-07 0.55583207E-11 0.11039881E+05 0.17431919E+01 0.12271645E+05 4 -NH3 AMONIA RUS 89N 1H 3 0 0G 200.000 6000.000 1000. 1 - 2.71709692E+00 5.56856338E-03-1.76886396E-06 2.67417260E-10-1.52731419E-14 2 --6.58451989E+03 6.09289837E+00 4.30177808E+00-4.77127330E-03 2.19341619E-05 3 --2.29856489E-08 8.28992268E-12-6.74806394E+03-6.90644393E-01-5.52528050E+03 4 -NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000. 1 - 0.48847540E+01 0.21723955E-02-0.82806909E-06 0.15747510E-09-0.10510895E-13 2 - 0.23164982E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3 --0.20475426E-07 0.78350564E-11 0.28966180E+04 0.63119919E+01 0.41124701E+04 4 -N2H T07/93N 2H 1 0 0G 200.000 6000.000 1000. 1 - 0.37667545E+01 0.28915081E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2 - 0.28650697E+05 0.44705068E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3 --0.21726464E-07 0.79469538E-11 0.28791973E+05 0.29779411E+01 0.30009829E+05 4 -NO RUS 89N 1O 1 0 0G 200.000 6000.000 1000. 1 - 3.26071234E+00 1.19101135E-03-4.29122646E-07 6.94481463E-11-4.03295681E-15 2 - 9.92143132E+03 6.36900518E+00 4.21859896E+00-4.63988124E-03 1.10443049E-05 3 --9.34055507E-09 2.80554874E-12 9.84509964E+03 2.28061001E+00 1.09770882E+04 4 -C4H10 8/ 4/ 4 THERMC 4H 10 0 0G 300.000 5000.000 1392.000 31 - 1.24940183E+01 2.17726258E-02-7.44272215E-06 1.15487023E-09-6.69712949E-14 2 --2.18403437E+04-4.45558921E+01-4.55756824E-01 4.80323389E-02-2.65497552E-05 3 - 6.92544700E-09-6.38317504E-13-1.68960904E+04 2.64870966E+01 4 -PC4H9 8/ 4/ 4 THERMC 4H 9 0 0G 300.000 5000.000 1391.000 31 - 1.20779744E+01 1.96264778E-02-6.71302199E-06 1.04206424E-09-6.04469282E-14 2 - 3.22550473E+03-3.87719384E+01 3.20730933E-01 4.34654454E-02-2.40584970E-05 3 - 6.28245308E-09-5.80113166E-13 7.71490893E+03 2.57301085E+01 4 -SC4H9 8/ 4/ 4 THERMC 4H 9 0 0G 300.000 5000.000 1381.000 31 - 1.16934304E+01 1.96402287E-02-6.65306517E-06 1.02631895E-09-5.92826294E-14 2 - 1.96382429E+03-3.61626672E+01 8.49159986E-01 3.82085320E-02-1.49626797E-05 3 - 2.04499211E-10 8.24254437E-13 6.38832956E+03 2.44466606E+01 4 -PC4H9O2 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1385.000 41 - 1.57845448E+01 2.15210910E-02-7.44909017E-06 1.16558071E-09-6.79885609E-14 2 --1.60146054E+04-5.40388525E+01 1.94363650E+00 5.15513163E-02-3.28284400E-05 3 - 1.13064860E-08-1.70118606E-12-1.08358103E+04 2.13503149E+01 4 -SC4H9O2 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1389.000 41 - 1.64031135E+01 2.09361006E-02-7.23393011E-06 1.13058996E-09-6.58938667E-14 2 --1.85074517E+04-5.77331636E+01 1.32689044E+00 5.62785583E-02-4.01717786E-05 3 - 1.57120967E-08-2.62948443E-12-1.31557057E+04 2.34069659E+01 4 -C4H8OOH1-3 7/19/ 0 THERMC 4H 9O 2 0G 300.000 5000.000 1377.000 51 - 1.76442170E+01 1.91706536E-02-6.57168641E-06 1.02246571E-09-5.94304735E-14 2 --1.01859280E+04-6.17115813E+01 1.94106276E+00 5.18789351E-02-3.10411683E-05 3 - 8.63568881E-09-8.42841994E-13-4.34315962E+03 2.40230471E+01 4 -C4H8OOH1-3O2 7/19/ 0 TRMC 4H 9O 4 0G 300.000 5000.000 1387.000 61 - 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 --3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 - 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 -NC4KET13 7/19/ 0 THERMC 4H 8O 3 0G 300.000 5000.000 1386.000 51 - 1.96430808E+01 1.80940566E-02-6.33063232E-06 9.97860399E-10-5.85076458E-14 2 --4.59588851E+04-7.16905094E+01 2.74883461E+00 5.86936745E-02-4.49605895E-05 3 - 1.83200130E-08-3.11765369E-12-4.01065878E+04 1.88072090E+01 4 -END diff --git a/examples/dfSprayFoam/sydneySprayBurner/chemkin/tran.dat b/examples/dfSprayFoam/sydneySprayBurner/chemkin/tran.dat deleted file mode 100644 index e077b206..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/chemkin/tran.dat +++ /dev/null @@ -1,988 +0,0 @@ -AR 0 136.500 3.330 0.000 0.000 0.000 -RR 0 136.500 3.330 0.000 0.000 0.000 -AS 0 1045.500 4.580 0.000 0.000 0.000 ! MEC -ASH 1 199.300 4.215 0.000 0.000 1.000 ! MEC -ASH2 2 229.600 4.180 0.000 0.000 1.000 ! MEC -C 0 71.400 3.298 0.000 0.000 0.000 ! * -C2 1 97.530 3.621 0.000 1.760 4.000 -C2O 1 232.400 3.828 0.000 0.000 1.000 ! * -CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS -C2H 1 265.300 3.721 0.000 0.000 2.500 ! NMM -C2H2 1 265.300 3.721 0.000 0.000 2.500 ! NMM -C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * -C2H3 2 265.300 3.721 0.000 0.000 1.000 ! NMM -C2H4 2 238.400 3.496 0.000 0.000 1.500 ! NMM -C2H5 2 247.500 4.350 0.000 0.000 1.500 ! NMM -HOCH2O 2 470.600 4.410 0.000 0.000 1.500 ! WJP -O2C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP -C2H5O2 2 470.600 4.410 0.000 0.000 1.500 ! WJP -C2H5O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP -C2H5O 2 470.600 4.410 0.000 0.000 1.500 ! NMM -PC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM -SC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM -O2C2H4OH 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C2H4O 2 436.000 3.970 0.000 0.000 2.000 !=CH3HCO konnov -C2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJP -C2H6 2 247.500 4.350 0.000 0.000 1.500 ! NMM -C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS -C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS -C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * -C3H2(S) 2 209.000 4.100 0.000 0.000 1.000 ! * -C3H3 1 324.800 4.290 0.000 0.000 1.000 ! NMM -C4H3 1 357.000 4.720 0.000 0.000 1.000 ! NMM -C3H4O 2 443.200 4.120 0.000 0.000 1.000 ! NMM -CHCHCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -HCCCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -HCCCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -H2CCHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -CH3CCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -CH3CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -CH2CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -C2H3CO 2 443.200 4.120 0.000 0.000 1.000 ! NMM -!C2H5CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM -CH2CH2CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM -C2H5CO 2 424.600 4.820 0.000 0.000 1.000 ! NMM -CH3COCH3 2 435.500 4.860 0.000 0.000 1.000 ! NMM -CH3COCH2 2 435.500 4.860 0.000 0.000 1.000 ! NMM -C3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM -AC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM -C3H4-A 1 324.800 4.290 0.000 0.000 1.000 ! NMM -PC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM -C3H4-P 1 324.800 4.290 0.000 0.000 1.000 ! NMM -C3H4C 2 324.800 4.290 0.000 0.000 1.000 ! NMM -C3H6 2 307.800 4.140 0.000 0.000 1.000 ! NMM -C3H6OH 2 487.900 4.820 0.000 0.000 1.000 ! NMM -HOC3H6O2 2 487.900 4.820 0.000 0.000 1.000 ! NMM -!C3H6O 2 411.000 4.820 0.000 0.000 1.000 ! NMM -C3H5O 2 411.000 4.820 0.000 0.000 1.000 ! NMM -C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM -C4H6 2 357.000 4.720 0.000 0.000 1.000 ! NMM -I-C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM -N-C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM -NC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM -!IC3H7O 2 468.300 4.760 0.000 0.000 1.000 ! NMM -!NC3H7O 2 487.900 4.820 0.000 0.000 1.000 ! NMM -C3H8 2 303.400 4.810 0.000 0.000 1.000 ! NMM -C4H 1 357.000 4.720 0.000 0.000 1.000 ! NMM -C4H2 1 357.000 4.720 0.000 0.000 1.000 ! NMM -C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * -CH3CHCCH 2 355.000 4.650 0.000 0.000 1.000 ! NMM -IC4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM -C4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM -C4H71-4 2 355.000 4.650 0.000 0.000 1.000 ! C4H8 WJP -C4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM -C4H8-1 2 355.000 4.650 0.000 0.000 1.000 ! NMM -C4H8-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM -!IC4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM -PC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM -C4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM -SC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM -TC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM -IC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM -PC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM -TC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM -SC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM -IC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM -PC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -SC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -PC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP -SC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP -IC4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM -C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8O1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8O1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8O1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8O2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP -!IC4H7OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM -O2C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP -O2C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH2-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH2-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH1-2O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH1-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH1-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH2-1O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH2-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -C4H8OOH2-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP -IO2C4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! * -C4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM -IC4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM -!C4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM -!IC4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM -C5H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM -C5H3 1 408.000 5.200 0.000 0.000 1.000 ! NMM -C5H5 1 408.000 5.200 0.000 0.000 1.000 ! NMM -C5H6 1 408.000 5.200 0.000 0.000 1.000 ! NMM -C5H7 2 408.000 5.200 0.000 0.000 1.000 ! NMM -CYC5H7 2 408.000 5.200 0.000 0.000 1.000 ! -C5H8 2 408.000 5.200 0.000 0.000 1.000 ! NMM -C6H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM -C6H4 2 412.300 5.349 0.000 0.000 1.000 ! JAM -C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM -C6H5(L) 2 412.300 5.349 0.000 0.000 1.000 ! JAM -C6H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM -C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM -OKETPHNL 2 450.000 5.500 0.000 0.000 1.000 ! -C6H4O2 2 450.000 5.500 0.000 0.000 1.000 -C5H4O 2 450.000 5.500 0.000 0.000 1.000 ! NMM -C5H4OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM -C5H5O 2 450.000 5.500 0.000 0.000 1.000 ! NMM -C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM -LC6H5 2 426.300 5.510 0.000 0.000 1.000 -LC3H3C3H2 2 426.300 5.510 0.000 0.000 1.000 -LC3H4C3H2 2 426.300 5.510 0.000 0.000 1.000 -LC3H3C3H3 2 426.300 5.510 0.000 0.000 1.000 -C6H6 2 468.500 5.230 0.000 10.30 1.000 ! NMM -C6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM -CYC6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM -CYC6H8 2 468.500 5.230 0.000 0.000 1.000 ! NMM -C6H5CH2 2 495.300 5.680 0.000 0.000 1.000 ! NMM -C6H5CH3 2 495.300 5.680 0.430 12.30 1.000 ! NMM -C6H4CH3 2 495.300 5.680 0.000 0.000 1.000 ! NMM -CH3C6H4 2 495.300 5.680 0.000 0.000 1.000 ! NMM -C6H5CO 2 622.400 5.530 0.000 0.000 1.000 ! NMM -C6H5CHO 2 622.400 5.530 0.000 0.000 1.000 ! NMM -C6H5CH2OH 2 622.400 5.530 0.000 0.000 1.000 ! NMM -OC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM -HOC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM -XYLYLENE 2 523.600 6.182 0.000 0.000 1.000 -XYLYLRAD 2 523.600 6.182 0.000 0.000 1.000 -C6H5C2H5 2 523.600 5.960 0.000 0.000 1.000 ! NMM -ACH3C2H3 2 523.600 5.960 0.000 0.000 1.000 -ACH3C2H5 2 523.600 5.960 0.000 0.000 1.000 -ACH2RC2H3 2 523.600 5.960 0.000 0.000 1.000 -ACH3CH3 2 523.600 5.960 0.000 0.000 1.000 ! -ACH3RCH2 2 523.600 5.960 0.000 0.000 1.000 -C6H9 2 426.300 5.510 0.000 0.000 1.000 ! NMM -C6H10 2 426.300 5.510 0.000 0.000 1.000 ! NMM -C8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM -C8H16-C 2 538.1 6.112 0.0 0.0 1.0 ! TCPC -C8H16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! TCPC -!IC8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM -C6H5C2H3 2 546.200 6.000 0.130 15.00 1.000 ! NMM -C6H5CHCH 2 546.200 6.000 0.000 0.000 1.000 ! NMM -C6H5CCH2 2 546.200 6.000 0.000 0.000 1.000 -C6H5C2H 2 534.300 5.710 0.770 0.000 1.000 ! NMM -C6H5C2 2 534.300 5.710 0.000 0.000 1.000 ! NMM -C6H4C2H3 2 546.200 6.000 0.000 0.000 1.000 ! NMM -C6H4C2H 2 534.300 5.710 0.000 0.000 1.000 ! NMM -AAC2H5 2 695.000 6.530 0.000 0.000 1.000 -AAC2H3 2 689.800 6.500 0.000 0.000 1.000 -AARCCH2 2 689.800 6.500 0.000 0.000 1.000 -AACCH 2 689.800 6.500 0.000 0.000 1.000 -ARACCH 2 689.800 6.500 0.000 0.000 1.000 -ARAC2H3 2 687.200 6.490 0.000 0.000 1.000 -C6H5CCO 2 588.200 5.940 0.000 0.000 1.0001 -C10H7 2 630.400 6.180 0.000 0.000 1.000 ! NMM -C10H7O 2 630.400 6.180 0.000 0.000 1.000 ! NMM -AC2H3C2H5 2 630.400 6.180 0.000 0.000 1.000 -AC2H3C2H3 2 630.400 6.180 0.000 0.000 1.000 -C10H8 2 630.400 6.180 0.000 16.50 1.000 ! NMM -C10H9 2 630.400 6.180 0.000 0.000 1.000 ! NMM -C10H10 2 630.400 6.180 0.000 0.000 1.000 ! NMM -C10H7CH2 2 660.00 6.350 0.000 0.000 1.000 ! NMM -AACH3CH2 2 660.0 6.350 0.000 0.000 1.000 -C10H7OH 2 663.45 6.362 0.000 0.000 1.000 -C10H7CH3 2 660.0 6.350 0.000 0.000 1.000 ! NMM -FLRNTHN 2 812.3 7.170 0.000 0.000 1.000 ! NMM -ACEPHEN 2 812.3 7.170 0.000 0.000 1.000 -ANTHRACN 2 772.0 6.960 0.000 25.40 1.000 ! NMM -CH3INDENE 2 625.0 6.150 0.000 0.000 1.000 -CH3INDENYL 2 625.0 6.150 0.000 0.000 1.000 -AAACH3 2 783.9 6.995 0.000 0.000 1.000 -P1HENANOL 2 783.9 6.995 0.000 0.000 1.000 -P5HENANOL 2 783.9 6.995 0.000 0.000 1.000 -P1HANOXY 2 783.9 6.995 0.000 0.000 1.000 -P5HANOXY 2 783.9 6.995 0.000 0.000 1.000 -AAARCH2 2 783.9 6.995 0.000 0.000 1.000 -AAAC2H5 2 816.6 7.160 0.000 0.000 1.000 -AAAC2H3 2 812.0 7.137 0.000 0.000 1.000 -PHNTHRN 2 772.0 6.960 0.000 38.80 1.000 -PENTANAPH 2 772.0 6.960 0.000 0.000 1.000 -PENAPRAD 2 772.0 6.960 0.000 0.000 1.000 -P1HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 ! NMM -P5HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 -PYRENE 2 834.9 7.240 0.000 0.000 1.000 ! NMM -CY5PYREN 2 862.0 7.382 0.000 0.000 1.000 -H4PENTDEF 2 834.9 7.240 0.000 0.000 1.000 -H4PDFRAD 2 834.9 7.240 0.000 0.000 1.000 -PYRENYL 2 834.9 7.240 0.000 0.000 1.000 ! NMM -DHPYRENE 2 834.9 7.240 0.000 0.000 1.000 -BENZOAP 2 832.5 7.550 1.400 0.000 1.000 ! NMM -SMILEY 2 832.5 7.550 0.000 0.000 1.000 -BENZOGHI 2 832.5 7.550 0.000 0.000 1.000 -CPENTACD 2 832.5 7.550 0.000 0.000 1.000 -ACEC10H8 2 695.4 6.760 0.000 0.000 1.000 ! NMM -ACEC10H7 2 695.4 6.760 0.000 0.000 1.000 -INDENE 2 588.6 5.960 0.650 0.000 1.000 ! NMM -INDENYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM -CH3NDENE 2 588.6 5.960 0.000 0.000 1.000 ! NMM -CH3NDNYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM -CH3FLRNE 2 712.6 6.890 0.000 0.000 1.000 -CH3FLRNL 2 712.6 6.890 0.000 0.000 1.000 -FLRENE 2 712.6 6.890 0.000 0.000 1.000 -FLRNYLP 2 712.6 6.890 0.000 0.000 1.000 -FLRNYLA 2 712.6 6.890 0.000 0.000 1.000 -CH2FLRNE 2 712.6 6.890 0.000 0.000 1.000 -C6H5C5H5 2 783.800 6.640 0.000 0.000 1.000 -C6H5C5H4 2 783.800 6.640 0.000 0.000 1.000 -BIBENZYL 2 783.800 6.640 0.000 0.000 1.000 ! NMM -STILBENE 2 772.0 6.960 0.000 0.000 1.000 ! NMM -STILBNRD 2 772.0 6.960 0.000 0.000 1.000 ! NMM -DHANTHRN 2 772.0 6.960 0.000 0.000 1.000 -OBZYLTOL 2 772.0 6.960 0.000 0.000 1.000 -OBZYLTLR 2 772.0 6.960 0.000 0.000 1.000 -DMDP 2 712.6 6.890 0.000 0.000 1.000 -DMDPRD 2 712.6 6.890 0.000 0.000 1.000 -CH 1 80.000 2.750 0.000 0.000 0.000 -CH2 1 144.000 3.800 0.000 0.000 0.000 -T-CH2 1 144.000 3.800 0.000 0.000 0.000 -SCH2 1 144.000 3.800 0.000 0.000 0.000 -S-CH2 1 144.000 3.800 0.000 0.000 0.000 -CH2CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM -CH2CHCCH2 2 373.700 4.790 0.000 0.000 1.000 ! NMM -CH3CHCCH2 2 357.100 4.720 0.000 0.000 1.000 -CH2CH2CCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM -CH2CHCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM -C3H5 2 316.000 4.220 0.000 0.000 1.000 -AC3H5 2 316.000 4.220 0.000 0.000 1.000 -C3H5-A 2 316.000 4.220 0.000 0.000 1.000 -CH2CHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM -CHCHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM -CH2CHCHCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM -CH2CO 2 436.000 3.970 0.000 0.000 2.000 -C2H3O1,2 2 436.000 3.970 0.000 0.000 2.000 ! WJP -CH2O 2 498.000 3.590 0.000 0.000 2.000 -OCHO 2 498.000 3.590 0.000 0.000 2.000 ! WJP -HCOH 2 498.000 3.590 0.000 0.000 1.000 -H2CO 2 498.000 3.590 0.000 0.000 2.000 -CH2OH 2 417.000 3.690 1.700 0.000 2.000 -CH2HCO 2 436.000 3.970 0.000 0.000 2.000 -CH2CHO 2 436.000 3.970 0.000 0.000 2.000 -CHOCHO 1 440.200 4.010 0.000 0.000 2.000 ! NMM -CHOCO 1 440.200 4.010 0.000 0.000 2.000 ! NMM -HCO2H 2 481.800 3.626 1.7 0.000 1.000 ! CH3OH -CH3 1 144.000 3.800 0.000 0.000 0.000 -CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM -!CH3CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM -CH3CCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM -CH3CCCH3 2 357.100 4.720 0.000 0.000 1.000 ! NMM -CH3CCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM -TC3H5 2 316.000 4.220 0.000 0.000 1.000 -C3H5-T 2 316.000 4.220 0.000 0.000 1.000 -CH3CHCH 2 316.000 4.220 0.000 0.000 1.000 ! NMM -SC3H5 2 316.000 4.220 0.000 0.000 1.000 -C3H5-S 2 316.000 4.220 0.000 0.000 1.000 -CH3CH2CCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM -CH3HCO 2 436.000 3.970 0.000 0.000 2.000 -CH3CHO 2 436.000 3.970 0.000 0.000 2.000 -HOCHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP -CH3CO 2 436.000 3.970 0.000 0.000 2.000 -CH3CO2 2 436.000 3.970 0.000 0.000 2.000 ! WJP -CH3CO3 2 436.000 3.970 0.000 0.000 2.000 ! WJP -CH3CO3H 2 436.000 3.970 0.000 0.000 2.000 ! WJP -HO2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP -O2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP -CH3O 2 417.000 3.690 1.700 0.000 2.000 -CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE -CH3O2 2 481.800 3.626 0.000 0.000 1.000 ! WJP -CH3O2H 2 481.800 3.626 0.000 0.000 1.000 ! WJP -CH4 2 141.400 3.746 0.000 2.600 13.000 -CH4O 2 417.000 3.690 1.700 0.000 2.000 -CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS -CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS -CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS -CO 1 98.100 3.650 0.000 1.950 1.800 -CO2 1 244.000 3.763 0.000 2.650 2.100 -F 0 80.000 2.750 0.000 0.000 0.000 -F2 1 125.700 3.301 0.000 1.600 3.800 -H 0 145.000 2.050 0.000 0.000 0.000 -GAH 1 335.500 4.240 0.000 0.000 1.000 ! MEC -H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM -H2 1 38.000 2.920 0.000 0.790 280.000 -H2CCC 2 265.300 3.721 0.000 0.000 1.000 ! * -H2CCC(S) 2 265.300 3.721 0.000 0.000 1.000 ! * -H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM -H2CCCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM -H2CCCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM -H2CCCCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM -H2CN 1 569.000 3.630 0.000 0.000 1.000 ! OS/JM -H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM -H2O 2 572.400 2.605 1.844 0.000 4.000 -H2O2 2 107.400 3.458 0.000 0.000 3.800 -H2S 2 301.000 3.600 0.000 0.000 1.000 ! OIS -HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS -HCCHCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM -HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * -HCCOH 2 436.000 3.970 0.000 0.000 2.000 -HCCCHCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM -HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS -HCO 2 498.000 3.590 0.000 0.000 0.000 -CHO 2 498.000 3.590 0.000 0.000 0.000 -HCO+ 1 498.000 3.590 0.000 0.000 0.000 -HE 0 10.200 2.576 0.000 0.000 0.000 ! * -HF 1 330.000 3.148 1.920 2.460 1.000 ! SV/MEC -HF0 1 352.000 2.490 1.730 0.000 5.000 -HF1 1 352.000 2.490 1.730 0.000 5.000 -HF2 1 352.000 2.490 1.730 0.000 5.000 -HF3 1 352.000 2.490 1.730 0.000 5.000 -HF4 1 352.000 2.490 1.730 0.000 5.000 -HF5 1 352.000 2.490 1.730 0.000 5.000 -HF6 1 352.000 2.490 1.730 0.000 5.000 -HF7 1 352.000 2.490 1.730 0.000 5.000 -HF8 1 352.000 2.490 1.730 0.000 5.000 -HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM -HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM -HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS -HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * -HNO 2 116.700 3.492 0.000 0.000 1.000 ! * -HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM -HO2 2 107.400 3.458 0.000 0.000 1.000 ! * -HSO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS -N 0 71.400 3.298 0.000 0.000 0.000 ! * -N2 1 97.530 3.621 0.000 1.760 4.000 -N2H 2 71.400 3.798 0.000 0.000 1.000 ! * -N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * -N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * -N2H4 2 205.000 4.230 0.000 4.260 1.500 -N2O 1 232.400 3.828 0.000 0.000 1.000 ! * -NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS -NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS -NH 1 80.000 2.650 0.000 0.000 4.000 -NH2 2 80.000 2.650 0.000 2.260 4.000 -NH3 2 481.000 2.920 1.470 0.000 10.000 -NO 1 97.530 3.621 0.000 1.760 4.000 -NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS -NO2 2 200.000 3.500 0.000 0.000 1.000 ! * -O 0 80.000 2.750 0.000 0.000 0.000 -O2 1 107.400 3.458 0.000 1.600 3.800 -O3 2 180.000 4.100 0.000 0.000 2.000 -OH 1 80.000 2.750 0.000 0.000 0.000 -S 0 847.000 3.839 0.000 0.000 0.000 ! OIS -S2 1 847.000 3.900 0.000 0.000 1.000 ! OIS -SH 1 847.000 3.900 0.000 0.000 1.000 ! OIS -SO 1 301.000 3.993 0.000 0.000 1.000 ! OIS -SO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS -SO3 2 378.400 4.175 0.000 0.000 1.000 ! OIS -SIH4 2 207.6 4.084 0.000 0.000 1.000 ! MEC -SIH3 2 170.3 3.943 0.000 0.000 1.000 ! MEC -SIH2 2 133.1 3.803 0.000 0.000 1.000 ! MEC -SIH 1 95.8 3.662 0.000 0.000 1.000 ! MEC -SI 0 3036. 2.910 0.000 0.000 0.000 ! MEC -SI2H6 2 301.3 4.828 0.000 0.000 1.000 ! MEC -SI2H5 2 306.9 4.717 0.000 0.000 1.000 ! MEC -SI2H4 2 312.6 4.601 0.000 0.000 1.000 ! MEC -SI2H3 2 318.2 4.494 0.000 0.000 1.000 ! MEC -SI2H2 2 323.8 4.383 0.000 0.000 1.000 ! MEC -SI2 1 3036. 3.280 0.000 0.000 1.000 ! MEC -SI3 2 3036. 3.550 0.000 0.000 1.000 ! MEC -SIF3 2 309.6 4.359 0.000 0.000 1.000 ! MEC -SIF3NH2 2 231.0 4.975 0.000 0.000 1.000 ! MEC -SIF4 2 171.9 4.880 0.000 0.000 1.000 ! SVE -SIHF3 2 180.8 4.681 0.000 0.000 1.000 ! MEC -H2SISIH2 2 312.6 4.601 0.000 0.000 1.000 ! MEC -H3SISIH 2 312.6 4.601 0.000 0.000 1.000 ! MEC -SI3H8 2 331.2 5.562 0.000 0.000 1.000 ! MEC -ASH3 2 259.8 4.145 0.000 0.000 1.000 ! MEC -AS2 1 1045.5 5.510 0.000 0.000 1.000 ! MEC -GAME3 2 378.2 5.52 0.000 0.000 1.000 ! MEC -GAME2 2 675.8 5.22 0.000 0.000 1.000 ! MEC -GAME 2 972.7 4.92 0.000 0.000 1.000 ! MEC -GA 0 2961.8 4.62 0.000 0.000 0.000 ! MEC -K 0 850. 4.25 0.000 0.000 1.000 ! SINGH -KOH 2 1213. 4.52 0.000 0.000 1.000 ! SINGH -KO2 2 1213. 4.69 0.000 0.000 1.000 ! SINGH -KH 1 93.3 3.542 0.000 0.000 1.000 ! SINGH -K+ 0 850. 4.25 0.000 0.000 1.000 ! SINGH -E 0 850. 425. 0.000 0.000 1.000 ! SINGH -KCL 1 1989. 4.186 0.000 0.000 1.000 ! SINGH -CL 0 130.8 3.613 0.000 0.000 1.000 ! SINGH -CL- 0 130.8 3.613 0.000 0.000 1.000 ! SINGH -HCL 1 344.7 3.339 1.084 0.000 1.000 ! SINGH -KO 1 383.0 3.812 0.000 0.000 1.000 ! SINGH -NC10H22 2 540.0 7.085 0.0 0.0 1.0 ! TCPC -NC10H22O 2 600.6 7.229 1.8 0.0 1.0 ! TCPC -335C10H22 2 522.0 6.873 0.0 0.0 1.0 ! WJP -2255C10H22 2 497.3 6.899 0.0 0.0 1.0 ! WJP -IC8H18 2 458.5 6.414 0.0 0.0 1.0 ! WJP -AC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP -BC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP -CC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP -DC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP -1C8H17OH 2 581.3 6.506 2.0 0.0 1.0 ! TCPC -AC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP -BC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP -CC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP -DC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP -1C8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP -IC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP -JC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP -IC8H15 2 485.6 6.440 0.3 0.0 1.0 ! WJP -IC8H14 2 485.6 6.440 0.3 0.0 1.0 ! WJP -C7H16 2 459.6 6.253 0.0 0.0 1.0 ! TCPC -C7H15-1 2 459.6 6.253 0.0 0.0 1.0 ! WJP -C7H15-2 2 459.6 6.253 0.0 0.0 1.0 ! WJP -C7H15-3 2 459.6 6.253 0.0 0.0 1.0 ! WJP -C7H15-4 2 459.6 6.253 0.0 0.0 1.0 ! WJP -NEOC7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP -2-4C7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP -QC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -PC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -OC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -NC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -XC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -YC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -ZC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP -1C7H15OH 2 561.0 6.317 1.7 0.0 1.0 ! TCPC -C7H15O-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2H-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2H-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2H-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H15O2H-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH1-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH1-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH2-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH2-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH3-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH3-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH3-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH3-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH3-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH3-7 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH4-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH4-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH4-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP -C7H14OOH1-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH1-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH1-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH1-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH2-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH2-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH2-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH2-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH2-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH3-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH3-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH3-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH3-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH3-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH3-7O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH4-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH4-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14OOH4-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP -C7H14O1-2 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O1-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O1-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O1-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O2-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O2-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O2-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O2-6 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O3-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -C7H14O3-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP -NC7KET12 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET13 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET14 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET15 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET21 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET23 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET24 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET25 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET26 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET31 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET32 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET34 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET35 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET36 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET37 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET41 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET42 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -NC7KET43 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP -QC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -PC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -OC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -NC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -XC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -YC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -ZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP -1C7H14 2 457.8 6.173 0.3 0.0 1.0 ! TCPC -C7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! TCPC -C7H14-2 2 457.8 6.173 0.3 0.0 1.0 ! WJP -C7H14-3 2 457.8 6.173 0.3 0.0 1.0 ! WJP -C7H13 2 457.8 6.173 0.3 0.0 1.0 ! WJP -IBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! TCPC -O-C7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP -PC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP -XC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP -YC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP -PC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP -XC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP -NC6H14 2 427.4 5.946 0.0 0.0 1.0 ! WJP -NEOC6H14 2 406.1 5.842 0.0 0.0 1.0 ! WJP -XC6H14 2 416.7 5.852 0.0 0.0 1.0 ! WJP -3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP -IC6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP -C2H5COC3H7-N 2 498.6 6.009 2.0 0.0 1.0 ! TCPC -FC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP -GC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP -HC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP -AC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP -BC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP -C-C6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP -DC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP -EC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP -1C6H13OH 2 541.5 5.674 1.8 0.0 1.0 ! TCPC -FC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -GC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -HC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -AC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -BC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -C-C6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -DC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -EC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP -NEOC6H12 2 397.9 5.767 0.0 0.0 1.0 ! WJP -KC6H12 2 435.9 5.807 0.0 0.0 1.0 ! WJP -JC6H12 2 415.3 5.794 0.0 0.0 1.0 ! WJP -C-C6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP -C-C6H12-C 2 411.9 5.860 0.0 0.0 1.0 ! WJP -H-C6H12 2 430.6 5.843 0.0 0.0 1.0 ! WJP -H-C6H12-C 2 433.6 5.825 0.0 0.0 1.0 ! WJP -BC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP -3C6H12 2 431.5 5.859 0.0 0.0 1.0 ! WJP -3C6H12-C 2 428.9 5.830 0.3 0.0 1.0 ! WJP -2C6H12 2 429.6 5.829 0.0 0.0 1.0 ! WJP -2C6H12-C 2 432.4 5.827 0.0 0.0 1.0 ! WJP -1C6H12 2 423.2 5.834 0.4 0.0 1.0 ! WJP -AC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP -DC6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP -NEOC6H11 2 397.9 5.767 0.0 0.0 1.0 ! WJP -C6H11OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP -C6H11OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP -C6H11O1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP -C6H11O1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP -IC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP -NC3H7COOC2H5 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET12 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET13 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET14 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET15 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET21 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET23 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET24 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET25 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET31 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC5KET32 2 494.8 6.174 1.8 0.0 1.0 ! TCPC -NC3H7COOC3H7-N 2 467.0 6.548 1.8 0.0 1.0 ! TCPC -NC6KET12 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET13 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET14 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET15 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET21 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET23 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET24 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET25 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET26 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET31 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET32 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET34 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET35 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC6KET36 2 467.0 6.548 1.8 0.0 1.0 ! WJP -NC5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJP -NEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJP -IC5H12 2 382.1 5.548 0.0 0.0 1.0 ! WJP -NC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -NC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -NC5H10CHO-1 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -NC5H10CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -NC5H10CHO-3 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -NC5H10CHO-4 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -NC5H10CHO-5 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP -1C5H11OH 2 523.2 5.664 1.7 0.0 1.0 ! TCPC -IC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJP -IC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJP -1C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -2C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -3C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -AC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -BC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -CC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -DC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O2-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O2H-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O2H-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H11O2H-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH3-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH3-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH1-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH2-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH3-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10OOH3-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10O1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10O1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10O1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10O1-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H10O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C5H9OOH-14 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP -C5H9OOH-15 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP -C5H9O-14 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP -C5H9O-15 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP -NEO-C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP -C2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! TCPC -C2H5COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP -PC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP -SC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP -IC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJP -NC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJP -NC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! TCPC -NC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! WJP -C4H8CHO-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP -C4H8CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP -C4H8CHO-3 2 476.0 5.778 2.6 0.0 1.0 ! WJP -C4H8CHO-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP -NC4KET12 2 476.0 5.778 2.6 0.0 1.0 ! WJP -NC4KET13 2 476.0 5.778 2.6 0.0 1.0 ! WJP -NC4KET14 2 476.0 5.778 2.6 0.0 1.0 ! WJP -NC4KET21 2 476.0 5.778 2.6 0.0 1.0 ! WJP -NC4KET23 2 476.0 5.778 2.6 0.0 1.0 ! WJP -NC4KET24 2 476.0 5.778 2.6 0.0 1.0 ! WJP -C-C5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP -BC5H10 2 391.4 5.550 0.0 0.0 1.0 ! WJP -AC5H10 2 386.6 5.532 0.5 0.0 1.0 ! WJP -2C5H10 2 396.8 5.458 0.0 0.0 1.0 ! WJP -C5H10-2 2 396.8 5.458 0.0 0.0 1.0 ! WJP -1C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJP -C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJP -C5H10-1 2 386.2 5.489 0.4 0.0 1.0 ! WJP -C5H9 2 396.8 5.458 0.0 0.0 1.0 ! WJP -IC5H9 2 386.6 5.532 0.5 0.0 1.0 ! WJP -NC4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP -!C4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP -C4H10 2 352.0 5.240 0.0 0.0 1.0 ! Ranzi -IC4H10 2 335.7 5.208 0.1 0.0 1.0 ! WJP -NC4H9OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP -IC4H7OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP -IC4H6OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP -C4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP -C4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP -C4H7CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP -C4H7CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP -C4H7OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP -C4H7O1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP -IC3H7CHO 2 436.4 5.352 0.0 0.0 1.0 ! TCPC -TC3H6O2CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -TC3H6O2HCO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -TC3H6OHCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -IC3H5O2HCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -NC3H7CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC -AC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP -AC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C2H3CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C2H5CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C3H6CHO-1 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C3H6CHO-2 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C3H6CHO-3 2 464.2 5.009 2.6 0.0 1.0 ! WJP -SC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC -SC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC -C2H5OCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC -CH3CHOCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC -C2H5COCH3 2 454.0 5.413 3.3 0.0 1.0 ! TCPC -C2H5COCH2 2 454.0 5.413 3.3 0.0 1.0 ! WJP -C2H3COCH3 2 454.0 5.413 3.3 0.0 1.0 ! WJP -C3KET12 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C3KET13 2 464.2 5.009 2.6 0.0 1.0 ! WJP -C3KET21 2 464.2 5.009 2.6 0.0 1.0 ! WJP -IC3H7CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -NC3H7CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP -IC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -TC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -TC3H6OCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -IC3H6CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -IC3H5CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -IC3H5CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP -IC4H8 2 344.5 5.089 0.5 0.0 1.0 ! WJP -2-C4H8 2 354.1 5.135 0.0 0.0 1.0 ! WJP -2-C4H8-S 2 359.7 5.076 0.3 0.0 1.0 ! WJP -1-C4H8 2 345.7 5.088 0.3 0.0 1.0 ! WJP -1,3-C4H6 2 350.4 4.984 0.0 0.0 1.0 ! WJP -1,2-C4H6 2 370.3 4.984 0.4 0.0 1.0 ! WJP -C3H6O 2 403.6 4.968 2.0 0.0 1.0 ! WJP -C3H6O1-3 2 403.6 4.968 2.0 0.0 1.0 ! WJP -C3H6O1-2 2 403.6 4.968 2.0 0.0 1.0 ! WJP -C2H5CHO 2 435.2 4.662 2.7 0.0 1.0 ! WJP -C3H6OOH1-2 2 435.2 4.662 2.7 0.0 1.0 ! WJP -C3H6OOH1-3 2 435.2 4.662 2.7 0.0 1.0 ! WJP -C3H6OOH2-1 2 435.2 4.662 2.7 0.0 1.0 ! WJP -C3H6OOH1-2O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP -C3H6OOH1-3O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP -C3H6OOH2-1O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP -NC3H7OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP -IC3H7OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP -CH3OC2H5 2 364.6 4.998 1.2 0.0 1.0 ! WJP -IC3H5OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP -TC3H6OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP -NC3H7O 2 481.5 4.997 1.7 0.0 1.0 ! WJP -NC3H7O2 2 481.5 4.997 1.7 0.0 1.0 ! WJP -NC3H7O2H 2 481.5 4.997 1.7 0.0 1.0 ! WJP -IC3H7O 2 459.5 5.036 1.7 0.0 1.0 ! WJP -IC3H7O2 2 459.5 5.036 1.7 0.0 1.0 ! WJP -IC3H7O2H 2 459.5 5.036 1.7 0.0 1.0 ! WJP -C3H5OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP -C2H3CHO 2 428.8 4.958 2.9 0.0 1.0 ! WJP -CH2CCH2OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP -A-AC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -A-BC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -AC3H4COC2H5 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -AC3H4COCH3 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER -AC3H5CHCOCH3 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-B 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-BO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-C 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-CO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-D 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -AC5H10OOH-DO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -AC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -AC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -AC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER -A-CC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -A-DC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -BC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -BC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -BC5H10OOH-C 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -BC5H10OOH-CO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -BC5H10OOH-D 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -BC5H10OOH-DO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -BC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -BC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -BC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER -B-CC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -B-DC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -C2H5CHCO 3 436.950 5.016 0.000 0.000 0.000 !FLAMEMASTER -C2H5COC2H4P 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C2H5COC2H4S 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C3H6COC2H5-1 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C3H6COC2H5-2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C3H6COC2H5-3 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C3H6COCH3-1 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C3H6COCH3-2 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C3H6COCH3-3 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C4H6CHO1-43 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER -C4H6CHO1-44 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER -C4H8COCH3-1 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C4H8COCH3-2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C4H8COCH3-3 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C4H8COCH3-4 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C5H10CHO-1 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C5H10CHO-2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C5H10CHO-3 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C5H10CHO-4 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C5H10CHO-5 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -C5H10OOH1-5 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -C5H11-1 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -C5H11-2 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -C5H11-3 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -C5H9O1-4 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C5H9O1-5 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -C5H9OOH1-4 3 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER -C5H9OOH1-5 3 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER -C6H11 3 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER -C6H12-1 3 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER -C6H12-2 3 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER -C6H12-3 3 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER -C6H12O1-2 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O1-3 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O1-4 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O1-5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O2-3 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O2-4 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O2-5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12O3-4 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-2 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-2O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-3 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-3O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-4 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-4O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-5 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH1-5O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-1 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-1O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-3 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-3O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-4 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-4O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-5 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-5O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-6 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH2-6O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-1 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-1O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-2 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-2O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-4 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-4O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-5 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-5O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-6 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H12OOH3-6O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER -C6H13-1 3 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER -C6H13-2 3 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER -C6H13-3 3 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER -C6H13O-1 3 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER -C6H13O-2 3 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER -C6H13O2-1 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H13O2-2 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H13O2-3 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER -C6H13O2H-1 3 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER -C6H13O2H-2 3 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER -C6H13O2H-3 3 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER -C6H13O-3 3 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER -CC4H8O 3 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER -CC5H10 3 437.102 5.017 0.000 0.000 0.000 !FLAMEMASTER -CC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -CC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -CC5H10OOH-B 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -CC5H10OOH-BO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -CC5H10OOH-D 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -CC5H10OOH-DO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -CC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -CC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -CC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER -C-DC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -CH2CH2COCH3 3 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER -CH2CHOOHCOCH3 3 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER -CH3CHCHO 3 387.860 4.687 0.000 0.000 0.000 !FLAMEMASTER -CH3CHCOCH3 3 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER -CH3CHOOCOCH3 3 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER -CH3COCH2O 3 447.639 5.086 0.000 0.000 0.000 !FLAMEMASTER -CH3COCH2O2 3 502.115 5.429 0.000 0.000 0.000 !FLAMEMASTER -CH3COCH2O2H 3 505.403 5.449 0.000 0.000 0.000 !FLAMEMASTER -DC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -DC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -DC5H10OOH-B 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -DC5H10OOH-BO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -DC5H10OOH-C 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -DC5H10OOH-CO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -DC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -DC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -DC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER -IC3H5COC2H4P 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -IC3H5COC2H4S 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -IC3H5COC2H5 3 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER -IC3H5COCH2 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER -IC3H5COCH3 3 485.716 5.327 0.000 0.000 0.000 !FLAMEMASTER -IC3H6CHCOCH2 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -IC3H6CHCOCH3 3 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER -IC3H6COC2H3 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -IC3H6COC2H5 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -IC3H6COCH3 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -IC3H7COC2H3 3 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER -IC3H7COC2H4P 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -IC3H7COC2H4S 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -IC3H7COC2H5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -IC3H7COCH2 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -IC4H6Q2-II 3 597.176 5.992 0.000 0.000 0.000 !FLAMEMASTER -IC4H7-I1 3 380.022 4.633 0.000 0.000 0.000 !FLAMEMASTER -IC4H7OOH 3 498.949 5.410 0.000 0.000 0.000 !FLAMEMASTER -IC4H8O 3 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER -IC4H8OOH-I 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER -IC4H8OOH-IO2 3 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER -IC4H8OOH-T 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER -IC4H8OOH-TO2 3 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER -IC4H9O2 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER -IC4H9O2H 3 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER -IC4KETII 3 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER -IC4KETIT 3 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER -IC5KETAA 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETAB 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETAC 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETAD 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETCA 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETCB 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETCD 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETDA 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETDB 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -IC5KETDC 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -NC3H7COC2H4P 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -NC3H7COC2H4S 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -NC3H7COC2H5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -NC3H7COCH2 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -NC4H9COCH2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -NC4H9COCH3 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER -NEO-C5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H10OOH 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H10OOH-O2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H11O 3 495.769 5.390 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H12 3 444.347 5.064 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H9Q2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -NEOC5H9Q2-N 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER -NEOC5KEJOL 3 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER -NEOC5KET 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER -NEOC5KETOX 3 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER -O2C4H8CHO 3 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER -O2HC4H8CO 3 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER -SC3H5COCH2 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER -TC3H6COC2H3 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER -TC3H6COC2H5 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER -TC3H6COCH3 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -TC4H8CHO 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER -TC4H8OOH-I 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER -TC4H8OOH-IO2 3 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER -TC4H9O2 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER -TC4H9O2H 3 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER -JP10 3 642.441 6.246 0.000 0.000 0.000 !FLAMEMASTER - -!ethanol -C2H5OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM -CH3CHOH 2 362.600 4.530 0.000 0.000 1.500 ! MI -CH3CH2O 2 470.600 4.410 0.000 0.000 1.500 ! NMM !JLI_MV -HOC2H4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP !JLI_MV -CH2CH2OH 2 362.600 4.530 0.000 0.000 1.500 ! MI -C2H4OH 2 362.600 4.530 0.000 0.000 1.500 ! MI - -C3H6OOH 2 487.900 4.820 0.000 0.000 1.000 !adopted from MI -OC3H5OOH 2 487.900 4.820 0.000 0.000 1.000 -C2H4OOH 2 470.600 4.410 0.000 0.000 1.500 -OC2H3OOH 2 470.600 4.410 0.000 0.000 1.500 - -END diff --git a/examples/dfSprayFoam/sydneySprayBurner/constant/CanteraTorchProperties b/examples/dfSprayFoam/sydneySprayBurner/constant/CanteraTorchProperties index aadf46b6..1059de47 100644 --- a/examples/dfSprayFoam/sydneySprayBurner/constant/CanteraTorchProperties +++ b/examples/dfSprayFoam/sydneySprayBurner/constant/CanteraTorchProperties @@ -7,47 +7,44 @@ \*---------------------------------------------------------------------------*/ FoamFile { - version 2.0; - format ascii; - class dictionary; - location "constant"; - object chemistryProperties; + version 2.0; + format ascii; + class dictionary; + location "constant"; + object CanteraTorchProperties; } // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // +chemistry on; -chemistry on; CanteraMechanismFile "ethanol66.yaml"; -transportModel "Mix";//"UnityLewis"; + +transportModel "Mix"; + odeCoeffs { - "relTol" 1e-6; - "absTol" 1e-10; + "relTol" 1e-6; + "absTol" 1e-10; } -inertSpecie "N2"; -zeroDReactor -{ - //cvorcp "UV"; -} +inertSpecie "N2"; splittingStrategy off; TorchSettings { - torch off; - GPU off; - log on; - torchModel1 ""; - torchModel2 ""; - torchModel3 ""; - coresPerNode 8; + torch off; + GPU off; + log off; + torchModel ""; + coresPerNode 4; } - loadbalancing { - active false; - //log true; + active true; + log false; } + + // ************************************************************************* // diff --git a/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/chemkin.inp b/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/chemkin.inp deleted file mode 100644 index 60fc4394..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/chemkin.inp +++ /dev/null @@ -1,102 +0,0 @@ -ELEMENTS -O N HE AR H C -END -SPECIES -CH2OH H2O O CH3O -HO2 CO2 OH N2 -O2 HCO H2O2 CH4 -CH2O CH3 CH3OH H2 -H CO -END -REACTIONS -CH2OH+O2=>CH2O+HO2 1.6211E+14 0.00000 5017.000 -CH2O+HO2=>CH2OH+O2 3.8506E+15 -0.12690 25426.450 -H2+OH=>H+H2O 6.2119E+13 0.00000 6990.000 -H+H2O=>H2+OH 4.0260E+15 -0.36380 22641.320 -H2+O=>H+OH 5.0800E+04 2.67000 6292.000 -H+OH=>H2+O 3.7800E+04 2.60750 4963.430 -CH2OH+HO2=>CH2O+H2O2 1.4205E+12 0.00000 0.000 -H+OH+M=>H2O+M 3.5000E+22 -2.00000 0.000 -H2/0.73/ H2O/3.65/ CH4/2/ -O2+H=>O+OH 1.0400E+14 0.00000 15286.000 -O+OH=>O2+H 2.7690E+11 0.40110 -1483.240 -CH2OH+OH=>H2O+CH2O 4.5695E+13 0.00000 0.000 -CH3O+O2=>CH2O+HO2 2.3974E-19 9.50000 -5501.000 -H2O2(+M)=>2OH(+M) 2.0000E+12 0.90000 48748.990 -H2O/7.65/ CO2/1.6/ N2/1.5/ O2/1.2/ H2O2/7.7/ H2/3.7/ CO/2.8/ -LOW / 2.4900E+24 -2.30000 48748.990/ -TROE / 4.3000E-01 1.0000E-30 1.0000E+30 / -2OH(+M)=>H2O2(+M) 1.6060E+05 2.35580 -3518.090 -H2O/7.65/ CO2/1.6/ N2/1.5/ O2/1.2/ H2O2/7.7/ H2/3.7/ CO/2.8/ -LOW / 2.0000E+17 -0.84000 -3518.090/ -TROE / 4.3000E-01 1.0000E-30 1.0000E+30 / -H2O2+H=>H2+HO2 2.1500E+10 1.00000 6000.000 -H2+HO2=>H2O2+H 6.0890E+07 1.63050 21998.800 -CH2O(+M)=>CO+H2(+M) 6.3368E+13 0.02050 82259.230 -H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ -LOW / 5.2047E+33 -4.90000 87007.230/ -TROE / 9.3200E-01 1.9700E+02 1.5400E+03 1.0300E+04 / -CH2O+O=>HCO+OH 5.2409E+09 1.15000 2260.000 -CH2O+H=>HCO+H2 3.1043E+07 1.90000 2740.000 -CH2O+OH=>HCO+H2O 7.7247E+07 1.63000 -1055.000 -HCO+H2O=>CH2O+OH 1.2443E+06 1.82360 29191.440 -CH2O+HO2=>HCO+H2O2 2.0724E+04 2.70000 11520.000 -HO2+H=>H2+O2 1.1400E+10 1.08270 553.780 -H2+O2=>HO2+H 5.4430E+08 1.59470 54719.410 -OH+HO2=>H2O+O2 7.0000E+12 0.00000 -1092.960 -DUP -2HO2=>H2O2+O2 1.0000E+14 0.00000 11040.880 -DUP -2HO2=>H2O2+O2 1.9000E+11 0.00000 -1408.920 -DUP -HO2+H=>2OH 7.0790E+13 0.00000 295.000 -2OH=>HO2+H 6.6960E+09 0.85060 36362.820 -HCO+M=>H+CO+M 5.7000E+11 0.66000 14870.000 -H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ -H+CO+M=>HCO+M 4.1030E+08 1.58210 -2384.350 -H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ -CO+OH=>CO2+H 7.0150E+04 2.05300 -355.700 -CO2+H=>CO+OH 3.8290E+11 0.77510 25308.850 -HCO+O2=>CO+HO2 6.6758E+12 0.00000 410.000 -CH2O+CH3O=>HCO+CH3OH 2.7367E+11 0.00000 2294.000 -H+O2(+M)=>HO2(+M) 4.6500E+12 0.44000 0.000 -H2/1.3/ CO/1.9/ CO2/3.8/ H2O/10/ CH4/2/ -LOW / 1.7370E+19 -1.23000 0.000/ -TROE / 6.7000E-01 1.0000E-30 1.0000E+30 1.0000E+30 / -HO2(+M)=>H+O2(+M) 3.2490E+14 -0.04660 50168.080 -H2/1.3/ CO/1.9/ CO2/3.8/ H2O/10/ CH4/2/ -LOW / 1.2140E+21 -1.72000 50168.080/ -TROE / 6.7000E-01 1.0000E-30 1.0000E+30 1.0000E+30 / -OH+HO2=>H2O+O2 4.5000E+14 0.00000 10929.600 -DUP -H2O+O2=>OH+HO2 1.9750E+15 0.14820 80746.550 -CH2O+H(+M)=>CH2OH(+M) 7.3512E+11 0.45400 3600.000 -H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ -LOW / 7.0205E+31 -4.82000 6530.000/ -TROE / 7.1870E-01 1.0300E+02 1.2910E+03 4.1600E+03 / -CH2OH(+M)=>CH2O+H(+M) 3.6522E+12 0.09420 33358.630 -H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ -LOW / 5.0403E+32 -5.18000 36288.630/ -TROE / 7.1870E-01 1.0300E+02 1.2910E+03 4.1600E+03 / -CH3O(+M)=>CH2O+H(+M) 2.4668E+13 0.00000 26170.000 -H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ -LOW / 4.9534E+24 -3.00000 24307.000/ -TROE / 9.0000E-01 2.5000E+03 1.3000E+03 1.0000E+99 / -CH3+OH(+M)=>CH2OH+H(+M) 1.0002E+09 0.99600 31.000 -LOW / 1.0085E+07 5.01000 1887.000/ -TROE / 8.6220E-01 9.3210E+03 3.6180E+02 3.1250E+03 / -CH3OH(+M)=>CH3+OH(+M) 2.2172E+18 -0.61500 92540.590 -LOW / 9.4041E+42 -7.00000 97992.190/ -TROE / -4.7480E-01 3.5580E+04 1.1160E+03 9.0230E+03 / -CH3OH+H=>CH3O+H2 1.4100E+05 2.56000 10300.000 -CH3O+H2=>CH3OH+H 2.6789E+04 2.63200 8116.770 -CH3OH+H=>CH2OH+H2 4.7881E+05 2.55000 5440.000 -CH3OH+O=>CH3O+OH 3.3881E+04 2.50000 3080.000 -CH3OH+O=>CH2OH+OH 5.1127E+05 2.50000 3080.000 -CH3OH+OH=>CH2OH+H2O 1.6181E+04 2.65000 -806.700 -CH3OH+HO2=>CH3O+H2O2 2.1136E+12 0.00000 20070.700 -CH3OH+HO2=>CH2OH+H2O2 3.6901E+13 0.00000 18782.200 -CH3OH+CH3=>CH3O+CH4 1.0453E+04 2.42500 8579.500 -CH3OH+HCO=>CH2OH+CH2O 8.9697E+03 2.90000 13110.000 -CH2OH+CH2O=>CH3OH+HCO 1.4302E+02 3.27650 3762.260 -END diff --git a/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/thermo.dat b/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/thermo.dat deleted file mode 100644 index 0cb416c5..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/thermo.dat +++ /dev/null @@ -1,75 +0,0 @@ -THERMO ALL - 300.000 1000.000 5000.000 -N2 G 8/02N 2 0 0 0G 200.000 6000.00 1000.00 1 - 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 --9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 - 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4 -H2 TPIS78H 2 0 0 0G 200.000 6000.00 1000.00 1 - 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2 --8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 - 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4 -H L 6/94H 1 0 0 0G 200.000 6000.00 1000.00 1 - 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 - 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4 -O2 RUS 89O 2 0 0 0G 200.000 6000.00 1000.00 1 - 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 --1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 --9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 -O L 1/90O 1 0 0 0G 200.000 6000.00 1000.00 1 - 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 - 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 --6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4 -H2O L 5/89H 2 O 1 0 0G 200.000 6000.00 1000.00 1 - 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2 --0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3 --0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4 -OH IU3/03O 1 H 1 0 0G 200.000 6000.00 1000.00 1 - 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 - 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 --3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 -H2O2 T 8/03H 2O 2 0 0G 200.000 6000.00 1000.00 1 - 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 --1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 --2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 -HO2 T 1/09H 1O 2 0 0G 200.000 5000.00 1000.00 1 - 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 - 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 --2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4 -CO RUS 79C 1O 1 0 0G 200.000 6000.00 1000.00 1 - 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 --0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 - 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 -CO2 L 7/88C 1O 2 0 0G 200.000 6000.00 1000.00 1 - 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 --0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 - 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 -CH4 G 8/99C 1 H 4 0 0 G 200.000 6000.00 1000.00 1 - 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 --1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 --4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 -CH3 IU0702C 1 H 3 0 0 G 200.000 6000.00 1000.00 1 - 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 - 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 --0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 -CH3OH T06/02C 1H 4 O 1 0 G 200.000 6000.00 1000.00 1 - 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 --2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 --7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 -CH3O IU1/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 - 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 - 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 --4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4 -CH2OH IU2/03C 1 H 3 O 1 0 G 200.000 6000.00 1000.00 1 - 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2 --4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3 --3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4 -CH2O T 5/11H 2C 1O 1 0G 200.000 6000.00 1000.00 1 - 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 --1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 --3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 -HCO T 5/03C 1 H 1 O 1 0 G 200.000 6000.00 1000.00 1 - 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 - 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 --1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 -END diff --git a/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/trans.dat b/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/trans.dat deleted file mode 100644 index 5769e9c1..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/constant/chemkin/trans.dat +++ /dev/null @@ -1,18 +0,0 @@ -N2 1 97.530 3.621 0.000 1.760 4.000 ! -H2 1 38.000 2.920 0.000 0.790 280.000 ! -H 0 145.000 2.050 0.000 0.000 0.000 ! -O2 1 107.400 3.458 0.000 1.600 3.800 ! -O 0 80.000 2.750 0.000 0.000 0.000 ! -H2O 2 572.400 2.605 1.844 0.000 4.000 ! -OH 1 80.000 2.750 0.000 0.000 0.000 ! -H2O2 2 107.400 3.458 0.000 0.000 3.800 ! -HO2 2 107.400 3.458 0.000 0.000 1.000 ! -CO 1 98.100 3.650 0.000 1.950 1.800 ! -CO2 1 244.000 3.763 0.000 2.650 2.100 ! -CH4 2 141.400 3.746 0.000 2.600 13.000 ! -CH3 1 144.000 3.800 0.000 0.000 0.000 ! -CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! -CH3O 2 417.000 3.690 1.700 0.000 2.000 ! -CH2OH 2 417.000 3.690 1.700 0.000 2.000 ! -CH2O 2 498.000 3.590 0.000 0.000 2.000 ! -HCO 2 498.000 3.590 0.000 0.000 0.000 ! diff --git a/examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/boundary b/examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/boundary deleted file mode 100644 index bb8a2f89..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/boundary +++ /dev/null @@ -1,81 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class polyBoundaryMesh; - location "constant/polyMesh"; - object boundary; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -9 -( - inletFuel - { - type patch; - nFaces 11; - startFace 50595; - } - wallOutside - { - type wall; - inGroups List 1(wall); - nFaces 200; - startFace 50606; - } - wallTube - { - type wall; - inGroups List 1(wall); - nFaces 61; - startFace 50806; - } - inletPilot - { - type patch; - nFaces 13; - startFace 50867; - } - inletAir - { - type patch; - nFaces 100; - startFace 50880; - } - outlet - { - type patch; - nFaces 125; - startFace 50980; - } - axis - { - type empty; - inGroups List 1(empty); - nFaces 0; - startFace 51105; - } - frontAndBack_pos - { - type wedge; - inGroups List 1(wedge); - nFaces 25480; - startFace 51105; - } - frontAndBack_neg - { - type wedge; - inGroups List 1(wedge); - nFaces 25480; - startFace 76585; - } -) - -// ************************************************************************* // diff --git a/examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/faces.gz b/examples/dfSprayFoam/sydneySprayBurner/constant/polyMesh/faces.gz deleted file mode 100644 index b98dd4d94512255203bde909e95fa39156372c52..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 661690 zcmb@tc|29!`##&-eZQe15;*>(^gaYwvURS?gNYb>G*0Z`Oxf)?xoPz9>}4IDX0Y ziO`6?&C{J{Z}(R(KG`j{!}z+f=f}M7?0%|*1~}0Nr&Y>iJi-{4(QXB zJeI~Kmw#t?EDq>Txi5`|buRRJ%-0kzSkF~1SS+@|P2-izHzW&Vmb)F6#}W%u7Xvsx zT`Qj%e=S)&OBh+6EnX-In9%o_oL=73G&8a^!soG=TKrAvkG1=I)a?kDM0LOh| z_Oq{JJbY#XiWh1;mTF@Nc}qP?#fyt0QcFXu?&FD)vpbeXg^Cy3mnY^W7e$6=%lL}L z6J|Aw7rO&I=Ekj;W_tDEmwL<;FHJdk%q4ozKG$FR>9O2yy}Yp4>oMn0Jm=v)IRLBD 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zDz%MG+-M&AOrb_oqm0s5vV_YsicToCKQygg#bci?)TnEek@^sp5X;C&Q))|^xXXB6 z-xg}B7Ae>0E4>yr94LxXYEL(<4&|}43#%(?l&ke2UJJMhLp+7pfg)?Ac54&&9UlAZ!s_xx%9R_#%Fl|L l2l^VsZ$Ep|xpd&^Kv(n9P0xC-47{|&_xtK&2b_QN{{Y+Pfjs~K diff --git a/examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml b/examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml deleted file mode 100644 index 20a5dac5..00000000 --- a/examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml +++ /dev/null @@ -1,808 +0,0 @@ -description: |- - GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format - See README30 file at anonymous FTP site unix.sri.com, directory gri; - WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or - through http://www.gri.org , under 'Basic Research', - for additional information, contacts, and disclaimer - -generator: ck2yaml -input-files: [chem.inp, therm.dat, tran.dat] -cantera-version: 2.6.0 -date: Sun, 13 Nov 2022 19:00:45 +0800 - -units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [N, Ar, He, H, O, C] - species: [N2, AR, HE, H, O2, OH, O, H2, H2O, HO2, CO, CO2, HCO, CH3, CH4, - CH2O, T-CH2, S-CH2, C2H4, CH3O, C2H5, C2H6, H2O2, C2H2, C2H3, CH2CHO, - CH2CO, CH2OH, CH3CHO, CH3CO, C2H5OH, CH2CH2OH, CH3CHOH, CH3CH2O] - kinetics: gas - transport: mixture-averaged - state: {T: 300.0, P: 1 atm} - -species: -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, - -1020.8999, 3.950372] - - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, - -922.7977, 5.980528] - note: |- - 000000 - GRI-Mech Version 3.0 Thermodynamics released 7/30/99 - NASA Polynomial format for CHEMKIN-II - see README file for disclaimer - transport: - model: gas - geometry: linear - well-depth: 97.53 - diameter: 3.621 - polarizability: 1.76 - rotational-relaxation: 4.0 -- name: AR - composition: {Ar: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] - note: '000000' - transport: - model: gas - geometry: atom - well-depth: 136.5 - diameter: 3.33 -- name: HE - composition: {He: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] - note: '000000' - transport: - model: gas - geometry: atom - well-depth: 10.2 - diameter: 2.576 - note: '*' -- name: H - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, - 2.54736599e+04, -0.446682853] - - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, - 2.54736599e+04, -0.446682914] - note: '000000' - transport: - model: gas - geometry: atom - well-depth: 145.0 - diameter: 2.05 -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, - -1063.94356, 3.65767573] - - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, - -1088.45772, 5.45323129] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 107.4 - diameter: 3.458 - polarizability: 1.6 - rotational-relaxation: 3.8 -- name: OH - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, - 3381.53812, -0.69043296] - - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, - 3718.85774, 5.70164073] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 80.0 - diameter: 2.75 -- name: O - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, - 2.91222592e+04, 2.05193346] - - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, - 2.92175791e+04, 4.78433864] - note: '000000' - transport: - model: gas - geometry: atom - well-depth: 80.0 - diameter: 2.75 -- name: H2 - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, - -917.935173, 0.683010238] - - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, - -950.158922, -3.20502331] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 38.0 - diameter: 2.92 - polarizability: 0.79 - rotational-relaxation: 280.0 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, - -3.02937267e+04, -0.849032208] - - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, - -3.00042971e+04, 4.9667701] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 572.4 - diameter: 2.605 - dipole: 1.844 - rotational-relaxation: 4.0 -- name: HO2 - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, - 294.80804, 3.71666245] - - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, - 111.856713, 3.78510215] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 107.4 - diameter: 3.458 - rotational-relaxation: 1.0 - note: '*' -- name: CO - composition: {O: 1, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, - -1.4344086e+04, 3.50840928] - - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, - -1.41518724e+04, 7.81868772] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 98.1 - diameter: 3.65 - polarizability: 1.95 - rotational-relaxation: 1.8 -- name: CO2 - composition: {O: 2, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, - -4.83719697e+04, 9.90105222] - - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, - -4.8759166e+04, 2.27163806] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 244.0 - diameter: 3.763 - polarizability: 2.65 - rotational-relaxation: 2.1 -- name: HCO - composition: {H: 1, O: 1, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, - 3839.56496, 3.39437243] - - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, - 4011.91815, 9.79834492] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 498.0 - diameter: 3.59 -- name: CH3 - composition: {H: 3, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, - 1.64449988e+04, 1.60456433] - - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, - 1.67755843e+04, 8.48007179] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 144.0 - diameter: 3.8 -- name: CH4 - composition: {H: 4, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, - -1.02466476e+04, -4.64130376] - - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, - -9468.34459, 18.437318] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 141.4 - diameter: 3.746 - polarizability: 2.6 - rotational-relaxation: 13.0 -- name: CH2O - composition: {H: 2, O: 1, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, - -1.43089567e+04, 0.6028129] - - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, - -1.39958323e+04, 13.656323] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 498.0 - diameter: 3.59 - rotational-relaxation: 2.0 -- name: T-CH2 - composition: {H: 2, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, - 4.60040401e+04, 1.56253185] - - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, - 4.6263604e+04, 6.17119324] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 144.0 - diameter: 3.8 -- name: S-CH2 - composition: {H: 2, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, - 5.04968163e+04, -0.769118967] - - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, - 5.09259997e+04, 8.62650169] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 144.0 - diameter: 3.8 -- name: C2H4 - composition: {H: 4, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, - 5089.77593, 4.09733096] - - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, - 4939.88614, 10.3053693] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 238.4 - diameter: 3.496 - rotational-relaxation: 1.5 - note: NMM -- name: CH3O - composition: {H: 3, O: 1, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.71180502, -2.80463306e-03, 3.76550971e-05, -4.73072089e-08, 1.8658842e-11, - 1307.72484, 6.57240864] - - [4.75779238, 7.44142474e-03, -2.69705176e-06, 4.38090504e-10, -2.63537098e-14, - 390.139164, -1.96680028] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 417.0 - diameter: 3.69 - dipole: 1.7 - rotational-relaxation: 2.0 -- name: C2H5 - composition: {H: 5, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, - 1.28416265e+04, 4.70720924] - - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, - 1.285752e+04, 13.4624343] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 247.5 - diameter: 4.35 - rotational-relaxation: 1.5 - note: NMM -- name: C2H6 - composition: {H: 6, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, - -1.15222055e+04, 2.66682316] - - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, - -1.14263932e+04, 15.1156107] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 247.5 - diameter: 4.35 - rotational-relaxation: 1.5 - note: NMM -- name: H2O2 - composition: {H: 2, O: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, - -1.77025821e+04, 3.43505074] - - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, - -1.78617877e+04, 2.91615662] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 107.4 - diameter: 3.458 - rotational-relaxation: 3.8 -- name: C2H2 - composition: {H: 2, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, - 2.64289807e+04, 13.9397051] - - [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14, - 2.59359992e+04, -1.23028121] - note: '000000' - transport: - model: gas - geometry: linear - well-depth: 265.3 - diameter: 3.721 - rotational-relaxation: 2.5 - note: NMM -- name: C2H3 - composition: {H: 3, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, - 3.48598468e+04, 8.51054025] - - [3.016724, 0.0103302292, -4.68082349e-06, 1.01763288e-09, -8.62607041e-14, - 3.46128739e+04, 7.78732378] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 265.3 - diameter: 3.721 - rotational-relaxation: 1.0 - note: NMM -- name: CH2CHO - composition: {H: 3, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [1.0134001, 0.022681467, -1.5733944e-05, 4.0491503e-09, 2.9599012e-13, - 380.42853, 19.356552] - - [5.1662006, 0.010847826, -4.4658368e-06, 8.0628548e-10, -4.8410193e-14, - -731.99347, -1.9633361] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 -- name: CH2CO - composition: {H: 2, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, - -7042.91804, 12.215648] - - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, - -7551.05311, 0.632247205] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 -- name: CH2OH - composition: {H: 3, O: 1, C: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.47832317, -1.35069687e-03, 2.78483707e-05, -3.64867397e-08, 1.47906775e-11, - -3524.76728, 3.30911984] - - [5.09312037, 5.9475855e-03, -2.06496524e-06, 3.23006703e-10, -1.88125052e-14, - -4058.13228, -1.84690613] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 417.0 - diameter: 3.69 - dipole: 1.7 - rotational-relaxation: 2.0 -- name: CH3CHO - composition: {H: 4, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, - -2.1572878e+04, 4.1030159] - - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, - -2.2593122e+04, -3.4807917] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 -- name: CH3CO - composition: {H: 3, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [4.1634257, -2.326161e-04, 3.426782e-05, -4.4105227e-08, 1.7275612e-11, - -2657.4529, 7.346828] - - [5.9447731, 7.8667205e-03, -2.8865882e-06, 4.7270875e-10, -2.8599861e-14, - -3787.3075, -5.0136751] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 -- name: C2H5OH - composition: {H: 6, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [0.5765358, 0.02894512, -1.61002e-05, 3.591641e-09, 0.0, -2.963595e+04, - 22.70813] - - [4.3471712, 0.0186288, -6.779467e-06, 8.165926e-10, 0.0, -3.06615743e+04, - 3.24247304] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 470.6 - diameter: 4.41 - rotational-relaxation: 1.5 - note: NMM -- name: CH2CH2OH - composition: {H: 5, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [1.17714711, 0.0248115685, -1.50299503e-05, 4.79006785e-09, -6.40994211e-13, - -4953.69043, 22.0081586] - - [7.52244726, 0.0110492715, -3.72576465e-06, 5.72827397e-10, -3.30061759e-14, - -7293.37464, -12.496075] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 362.6 - diameter: 4.53 - rotational-relaxation: 1.5 - note: MI -- name: CH3CHOH - composition: {H: 5, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [1.83974631, 0.0187789371, -4.60544253e-06, -2.1311699e-09, 9.43772653e-13, - -6295.95195, 20.1446141] - - [7.26570301, 0.0109588926, -3.63662803e-06, 5.5365983e-10, -3.17012322e-14, - -8643.71441, -10.6822851] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 362.6 - diameter: 4.53 - rotational-relaxation: 1.5 - note: MI -- name: CH3CH2O - composition: {H: 5, O: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [-0.271296378, 0.0298839812, -1.97090548e-05, 6.37339893e-09, -7.77965054e-13, - -3163.97196, 24.7706003] - - [8.31182392, 0.0103426319, -3.39186089e-06, 5.12212617e-10, -2.91601713e-14, - -6130.97954, -21.3985581] - note: '000000' - transport: - model: gas - geometry: nonlinear - well-depth: 470.6 - diameter: 4.41 - rotational-relaxation: 1.5 - note: "NMM\t!JLI_MV" - -reactions: -- equation: H + O2 <=> OH + O # Reaction 1 - rate-constant: {A: 3.52e+16, b: -0.7, Ea: 1.706979e+04} -- equation: H2 + O <=> OH + H # Reaction 2 - rate-constant: {A: 5.06e+04, b: 2.67, Ea: 6290.63} -- equation: H2 + OH <=> H2O + H # Reaction 3 - rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3635.28} -- equation: H2O + O <=> 2 OH # Reaction 4 - rate-constant: {A: 7.0e+05, b: 2.33, Ea: 1.454828e+04} -- equation: 2 H + M <=> H2 + M # Reaction 5 - type: three-body - rate-constant: {A: 1.3e+18, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.5, HE: 0.5, H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} -- equation: H + OH + M <=> H2O + M # Reaction 6 - type: three-body - rate-constant: {A: 4.0e+22, b: -2.0, Ea: 0.0} - efficiencies: {AR: 0.38, HE: 0.38, H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} -- equation: H + O + M <=> OH + M # Reaction 7 - type: three-body - rate-constant: {A: 4.71e+18, b: -1.0, Ea: 0.0} - efficiencies: {AR: 0.75, HE: 0.75, H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} -- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 8 - type: falloff - low-P-rate-constant: {A: 5.75e+19, b: -1.4, Ea: 0.0} - high-P-rate-constant: {A: 4.65e+12, b: 0.44, Ea: 0.0} - Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} - efficiencies: {AR: 0.7, HE: 0.7, H2: 2.5, H2O: 16.0, CO: 1.2, CO2: 2.4, - C2H6: 1.5} -- equation: HO2 + H <=> 2 OH # Reaction 9 - rate-constant: {A: 7.08e+13, b: 0.0, Ea: 294.93} -- equation: HO2 + H => H2 + O2 # Reaction 10 - rate-constant: {A: 1.66e+13, b: 0.0, Ea: 822.9} -- equation: HO2 + H <=> H2O + O # Reaction 11 - rate-constant: {A: 3.1e+13, b: 0.0, Ea: 1720.84} -- equation: HO2 + O => OH + O2 # Reaction 12 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + OH <=> H2O + O2 # Reaction 13 - duplicate: true - rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1094.65} -- equation: HO2 + OH <=> H2O + O2 # Reaction 14 - duplicate: true - rate-constant: {A: 4.5e+14, b: 0.0, Ea: 1.092973e+04} -- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 15 - type: falloff - low-P-rate-constant: {A: 2.76e+25, b: -3.2, Ea: 0.0} - high-P-rate-constant: {A: 9.55e+13, b: -0.27, Ea: 0.0} - Troe: {A: 0.57, T3: 1.0e+30, T1: 1.0e-30} - efficiencies: {AR: 0.7, HE: 0.4, H2: 2.5, H2O: 6.0, H2O2: 6.0, CO: 1.5, - CO2: 2.0} -- equation: 2 HO2 => H2O2 + O2 # Reaction 16 - duplicate: true - rate-constant: {A: 1.03e+14, b: 0.0, Ea: 1.104207e+04} -- equation: 2 HO2 => H2O2 + O2 # Reaction 17 - duplicate: true - rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1408.94} -- equation: H2O2 + OH => H2O + HO2 # Reaction 18 - duplicate: true - rate-constant: {A: 1.74e+12, b: 0.0, Ea: 1434.03} -- equation: H2O2 + OH => H2O + HO2 # Reaction 19 - duplicate: true - rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7272.94} -- equation: CO + OH <=> CO2 + H # Reaction 20 - rate-constant: {A: 4.4e+06, b: 1.5, Ea: -740.92} -- equation: HCO + M => CO + H + M # Reaction 21 - type: three-body - rate-constant: {A: 1.86e+17, b: -1.0, Ea: 1.700048e+04} - efficiencies: {H2: 1.9, H2O: 12.0, CO: 2.5, CO2: 2.5} -- equation: HCO + H => CO + H2 # Reaction 22 - rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} -- equation: HCO + OH => CO + H2O # Reaction 23 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} -- equation: HCO + O2 => CO + HO2 # Reaction 24 - rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} -- equation: HCO + CH3 => CO + CH4 # Reaction 25 - rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} -- equation: CH2O + H => HCO + H2 # Reaction 26 - rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2748.57} -- equation: CH2O + O => HCO + OH # Reaction 27 - rate-constant: {A: 3.5e+13, b: 0.0, Ea: 3513.38} -- equation: CH2O + OH => HCO + H2O # Reaction 28 - rate-constant: {A: 3.9e+10, b: 0.89, Ea: 406.31} -- equation: CH4 + H => H2 + CH3 # Reaction 29 - rate-constant: {A: 1.3e+04, b: 3.0, Ea: 8037.76} -- equation: CH4 + OH => H2O + CH3 # Reaction 30 - rate-constant: {A: 1.6e+07, b: 1.83, Ea: 2782.03} -- equation: CH3 + OH <=> S-CH2 + H2O # Reaction 31 - rate-constant: {A: 4.0e+13, b: 0.0, Ea: 2502.39} -- equation: CH3 + O => CH2O + H # Reaction 32 - rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} -- equation: CH3 + HO2 => CH3O + OH # Reaction 33 - rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} -- equation: CH3 + O2 => CH2O + OH # Reaction 34 - rate-constant: {A: 3.3e+11, b: 0.0, Ea: 8941.2} -- equation: 2 CH3 <=> C2H5 + H # Reaction 35 - rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.469885e+04} -- equation: H + CH3 (+M) => CH4 (+M) # Reaction 36 - type: falloff - low-P-rate-constant: {A: 2.47e+33, b: -4.76, Ea: 2440.01} - high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 382.89} - Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 16.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: 2 CH3 (+M) => C2H6 (+M) # Reaction 37 - type: falloff - low-P-rate-constant: {A: 1.27e+41, b: -7.0, Ea: 2762.91} - high-P-rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - Troe: {A: 0.62, T3: 73.0, T1: 1200.0} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0, - C2H6: 3.0} -- equation: S-CH2 + O2 => CO + OH + H # Reaction 38 - rate-constant: {A: 3.13e+13, b: 0.0, Ea: 0.0} -- equation: T-CH2 + O2 => CO2 + H2 # Reaction 39 - rate-constant: {A: 2.63e+12, b: 0.0, Ea: 1491.4} -- equation: T-CH2 + O2 => CO + OH + H # Reaction 40 - rate-constant: {A: 6.58e+12, b: 0.0, Ea: 1491.4} -- equation: CH3O + M => CH2O + H + M # Reaction 41 - type: three-body - rate-constant: {A: 7.78e+13, b: 0.0, Ea: 1.351338e+04} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 42 - rate-constant: {A: 2.2e+07, b: 1.9, Ea: 1123.33} -- equation: C2H5 (+M) <=> C2H4 + H (+M) # Reaction 43 - type: falloff - low-P-rate-constant: {A: 3.99e+33, b: -4.99, Ea: 4.0e+04} - high-P-rate-constant: {A: 1.11e+10, b: 1.037, Ea: 3.676864e+04} - Troe: {A: 0.168, T3: 1200.0, T1: 1.0e-30} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 44 - rate-constant: {A: 5.53e+05, b: 2.31, Ea: 2963.67} -- equation: C2H3 + H => C2H2 + H2 # Reaction 45 - rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} -- equation: C2H3 + O2 => CH2O + HCO # Reaction 46 - rate-constant: {A: 1.7e+29, b: -5.312, Ea: 6503.11} -- equation: C2H3 + O2 => CH2CHO + O # Reaction 47 - rate-constant: {A: 7.0e+14, b: -0.611, Ea: 5262.43} -- equation: C2H2 + O <=> T-CH2 + CO # Reaction 48 - rate-constant: {A: 1.6e+14, b: 0.0, Ea: 9894.84} -- equation: CH2CO + H => CH3 + CO # Reaction 49 - rate-constant: {A: 1.5e+09, b: 1.43, Ea: 2688.81} -- equation: CH2OH + O2 => CH2O + HO2 # Reaction 50 - rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} -- equation: CH2CO + OH => CH2OH + CO # Reaction 51 - rate-constant: {A: 1.02e+13, b: 0.0, Ea: 0.0} -- equation: CH2CHO => CH2CO + H # Reaction 52 - rate-constant: {A: 1.047e+37, b: -7.189, Ea: 4.434034e+04} -- equation: CH3CHO <=> CH3 + HCO # Reaction 53 - rate-constant: {A: 7.0e+15, b: 0.0, Ea: 8.170005e+04} -- equation: CH3CO (+M) => CH3 + CO (+M) # Reaction 54 - type: falloff - low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.25e+04} - high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.670005e+04} - Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: CH3CHO + OH => CH3CO + H2O # Reaction 55 - rate-constant: {A: 3.37e+12, b: 0.0, Ea: -619.98} -- equation: CH3CHO + H => CH3CO + H2 # Reaction 56 - rate-constant: {A: 4.66e+13, b: -0.3, Ea: 2989.96} -- equation: CH3CHO + H => CH2CHO + H2 # Reaction 57 - rate-constant: {A: 1.85e+12, b: 0.4, Ea: 5359.94} -- equation: C2H5OH (+M) => CH3 + CH2OH (+M) # Reaction 58 - type: falloff - low-P-rate-constant: {A: 3.0e+16, b: 0.0, Ea: 5.8e+04} - high-P-rate-constant: {A: 5.0e+15, b: 0.0, Ea: 8.2e+04} - Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: C2H5OH (+M) <=> C2H4 + H2O (+M) # Reaction 59 - type: falloff - low-P-rate-constant: {A: 1.0e+17, b: 0.0, Ea: 5.4e+04} - high-P-rate-constant: {A: 8.0e+13, b: 0.0, Ea: 6.5e+04} - Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: C2H5OH + OH => CH2CH2OH + H2O # Reaction 60 - rate-constant: {A: 1.81e+11, b: 0.4, Ea: 717.02} -- equation: C2H5OH + OH => CH3CHOH + H2O # Reaction 61 - rate-constant: {A: 3.09e+10, b: 0.5, Ea: -380.02} -- equation: C2H5OH + OH => CH3CH2O + H2O # Reaction 62 - rate-constant: {A: 1.05e+10, b: 0.8, Ea: 717.02} -- equation: C2H5OH + H => CH3CHOH + H2 # Reaction 63 - rate-constant: {A: 2.58e+07, b: 1.6, Ea: 2830.07} -- equation: C2H5OH + O => CH3CH2O + OH # Reaction 64 - rate-constant: {A: 1.58e+07, b: 2.0, Ea: 4450.05} -- equation: C2H5OH + HO2 => CH3CHOH + H2O2 # Reaction 65 - rate-constant: {A: 8200.0, b: 2.5, Ea: 1.079995e+04} -- equation: C2H4 + OH <=> CH2CH2OH # Reaction 66 - rate-constant: {A: 2.41e+11, b: 0.0, Ea: -2380.02} -- equation: CH3CH2O + M => CH3CHO + H + M # Reaction 67 - type: three-body - rate-constant: {A: 5.6e+34, b: -5.9, Ea: 2.529995e+04} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: CH3CH2O + M => CH3 + CH2O + M # Reaction 68 - type: three-body - rate-constant: {A: 5.35e+37, b: -7.0, Ea: 2.379995e+04} - efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} -- equation: CH3CHOH + O2 => CH3CHO + HO2 # Reaction 69 - rate-constant: {A: 4.82e+13, b: 0.0, Ea: 5020.08} diff --git a/examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml b/examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml new file mode 120000 index 00000000..1e2c35bb --- /dev/null +++ b/examples/dfSprayFoam/sydneySprayBurner/ethanol66.yaml @@ -0,0 +1 @@ +../../../mechanisms/C2H5OH/ethanol66.yaml \ No newline at end of file diff --git a/examples/dfSprayFoam/sydneySprayBurner/system/decomposeParDict b/examples/dfSprayFoam/sydneySprayBurner/system/decomposeParDict index 6aff2665..9a79d19b 100644 --- a/examples/dfSprayFoam/sydneySprayBurner/system/decomposeParDict +++ b/examples/dfSprayFoam/sydneySprayBurner/system/decomposeParDict @@ -15,13 +15,13 @@ FoamFile // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // -numberOfSubdomains 8; +numberOfSubdomains 4; method simple; simpleCoeffs { - n (1 1 8 ); + n (1 1 4 ); delta 0.001; } diff --git a/mechanisms/C2H5OH/ethanol66.yaml b/mechanisms/C2H5OH/ethanol66.yaml new file mode 100644 index 00000000..20a5dac5 --- /dev/null +++ b/mechanisms/C2H5OH/ethanol66.yaml @@ -0,0 +1,808 @@ +description: |- + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer + +generator: ck2yaml +input-files: [chem.inp, therm.dat, tran.dat] +cantera-version: 2.6.0 +date: Sun, 13 Nov 2022 19:00:45 +0800 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [N, Ar, He, H, O, C] + species: [N2, AR, HE, H, O2, OH, O, H2, H2O, HO2, CO, CO2, HCO, CH3, CH4, + CH2O, T-CH2, S-CH2, C2H4, CH3O, C2H5, C2H6, H2O2, C2H2, C2H3, CH2CHO, + CH2CO, CH2OH, CH3CHO, CH3CO, C2H5OH, CH2CH2OH, CH3CHOH, CH3CH2O] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: |- + 000000 + GRI-Mech Version 3.0 Thermodynamics released 7/30/99 + NASA Polynomial format for CHEMKIN-II + see README file for disclaimer + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 10.2 + diameter: 2.576 + note: '*' +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3381.53812, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3718.85774, 5.70164073] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: CO + composition: {O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {O: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: HCO + composition: {H: 1, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, + 4011.91815, 9.79834492] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 +- name: CH3 + composition: {H: 3, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6735904, 2.01095175e-03, 5.73021856e-06, -6.87117425e-09, 2.54385734e-12, + 1.64449988e+04, 1.60456433] + - [2.28571772, 7.23990037e-03, -2.98714348e-06, 5.95684644e-10, -4.67154394e-14, + 1.67755843e+04, 8.48007179] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: CH4 + composition: {H: 4, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: CH2O + composition: {H: 2, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, + -1.39958323e+04, 13.656323] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 +- name: T-CH2 + composition: {H: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: S-CH2 + composition: {H: 2, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- name: C2H4 + composition: {H: 4, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, + 5089.77593, 4.09733096] + - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, + 4939.88614, 10.3053693] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 238.4 + diameter: 3.496 + rotational-relaxation: 1.5 + note: NMM +- name: CH3O + composition: {H: 3, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.71180502, -2.80463306e-03, 3.76550971e-05, -4.73072089e-08, 1.8658842e-11, + 1307.72484, 6.57240864] + - [4.75779238, 7.44142474e-03, -2.69705176e-06, 4.38090504e-10, -2.63537098e-14, + 390.139164, -1.96680028] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: C2H5 + composition: {H: 5, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, + 1.28416265e+04, 4.70720924] + - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, + 1.285752e+04, 13.4624343] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 247.5 + diameter: 4.35 + rotational-relaxation: 1.5 + note: NMM +- name: C2H6 + composition: {H: 6, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.29142492, -5.5015427e-03, 5.99438288e-05, -7.08466285e-08, 2.68685771e-11, + -1.15222055e+04, 2.66682316] + - [1.0718815, 0.0216852677, -1.00256067e-05, 2.21412001e-09, -1.9000289e-13, + -1.14263932e+04, 15.1156107] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 247.5 + diameter: 4.35 + rotational-relaxation: 1.5 + note: NMM +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: C2H2 + composition: {H: 2, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14, + 2.59359992e+04, -1.23028121] + note: '000000' + transport: + model: gas + geometry: linear + well-depth: 265.3 + diameter: 3.721 + rotational-relaxation: 2.5 + note: NMM +- name: C2H3 + composition: {H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.21246645, 1.51479162e-03, 2.59209412e-05, -3.57657847e-08, 1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [3.016724, 0.0103302292, -4.68082349e-06, 1.01763288e-09, -8.62607041e-14, + 3.46128739e+04, 7.78732378] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 265.3 + diameter: 3.721 + rotational-relaxation: 1.0 + note: NMM +- name: CH2CHO + composition: {H: 3, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0134001, 0.022681467, -1.5733944e-05, 4.0491503e-09, 2.9599012e-13, + 380.42853, 19.356552] + - [5.1662006, 0.010847826, -4.4658368e-06, 8.0628548e-10, -4.8410193e-14, + -731.99347, -1.9633361] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH2CO + composition: {H: 2, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, + -7551.05311, 0.632247205] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH2OH + composition: {H: 3, O: 1, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.47832317, -1.35069687e-03, 2.78483707e-05, -3.64867397e-08, 1.47906775e-11, + -3524.76728, 3.30911984] + - [5.09312037, 5.9475855e-03, -2.06496524e-06, 3.23006703e-10, -1.88125052e-14, + -4058.13228, -1.84690613] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH3CHO + composition: {H: 4, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH3CO + composition: {H: 3, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.1634257, -2.326161e-04, 3.426782e-05, -4.4105227e-08, 1.7275612e-11, + -2657.4529, 7.346828] + - [5.9447731, 7.8667205e-03, -2.8865882e-06, 4.7270875e-10, -2.8599861e-14, + -3787.3075, -5.0136751] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: C2H5OH + composition: {H: 6, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.5765358, 0.02894512, -1.61002e-05, 3.591641e-09, 0.0, -2.963595e+04, + 22.70813] + - [4.3471712, 0.0186288, -6.779467e-06, 8.165926e-10, 0.0, -3.06615743e+04, + 3.24247304] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 470.6 + diameter: 4.41 + rotational-relaxation: 1.5 + note: NMM +- name: CH2CH2OH + composition: {H: 5, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.17714711, 0.0248115685, -1.50299503e-05, 4.79006785e-09, -6.40994211e-13, + -4953.69043, 22.0081586] + - [7.52244726, 0.0110492715, -3.72576465e-06, 5.72827397e-10, -3.30061759e-14, + -7293.37464, -12.496075] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 362.6 + diameter: 4.53 + rotational-relaxation: 1.5 + note: MI +- name: CH3CHOH + composition: {H: 5, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.83974631, 0.0187789371, -4.60544253e-06, -2.1311699e-09, 9.43772653e-13, + -6295.95195, 20.1446141] + - [7.26570301, 0.0109588926, -3.63662803e-06, 5.5365983e-10, -3.17012322e-14, + -8643.71441, -10.6822851] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 362.6 + diameter: 4.53 + rotational-relaxation: 1.5 + note: MI +- name: CH3CH2O + composition: {H: 5, O: 1, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.271296378, 0.0298839812, -1.97090548e-05, 6.37339893e-09, -7.77965054e-13, + -3163.97196, 24.7706003] + - [8.31182392, 0.0103426319, -3.39186089e-06, 5.12212617e-10, -2.91601713e-14, + -6130.97954, -21.3985581] + note: '000000' + transport: + model: gas + geometry: nonlinear + well-depth: 470.6 + diameter: 4.41 + rotational-relaxation: 1.5 + note: "NMM\t!JLI_MV" + +reactions: +- equation: H + O2 <=> OH + O # Reaction 1 + rate-constant: {A: 3.52e+16, b: -0.7, Ea: 1.706979e+04} +- equation: H2 + O <=> OH + H # Reaction 2 + rate-constant: {A: 5.06e+04, b: 2.67, Ea: 6290.63} +- equation: H2 + OH <=> H2O + H # Reaction 3 + rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3635.28} +- equation: H2O + O <=> 2 OH # Reaction 4 + rate-constant: {A: 7.0e+05, b: 2.33, Ea: 1.454828e+04} +- equation: 2 H + M <=> H2 + M # Reaction 5 + type: three-body + rate-constant: {A: 1.3e+18, b: -1.0, Ea: 0.0} + efficiencies: {AR: 0.5, HE: 0.5, H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} +- equation: H + OH + M <=> H2O + M # Reaction 6 + type: three-body + rate-constant: {A: 4.0e+22, b: -2.0, Ea: 0.0} + efficiencies: {AR: 0.38, HE: 0.38, H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} +- equation: H + O + M <=> OH + M # Reaction 7 + type: three-body + rate-constant: {A: 4.71e+18, b: -1.0, Ea: 0.0} + efficiencies: {AR: 0.75, HE: 0.75, H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} +- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 8 + type: falloff + low-P-rate-constant: {A: 5.75e+19, b: -1.4, Ea: 0.0} + high-P-rate-constant: {A: 4.65e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {AR: 0.7, HE: 0.7, H2: 2.5, H2O: 16.0, CO: 1.2, CO2: 2.4, + C2H6: 1.5} +- equation: HO2 + H <=> 2 OH # Reaction 9 + rate-constant: {A: 7.08e+13, b: 0.0, Ea: 294.93} +- equation: HO2 + H => H2 + O2 # Reaction 10 + rate-constant: {A: 1.66e+13, b: 0.0, Ea: 822.9} +- equation: HO2 + H <=> H2O + O # Reaction 11 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 1720.84} +- equation: HO2 + O => OH + O2 # Reaction 12 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + OH <=> H2O + O2 # Reaction 13 + duplicate: true + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1094.65} +- equation: HO2 + OH <=> H2O + O2 # Reaction 14 + duplicate: true + rate-constant: {A: 4.5e+14, b: 0.0, Ea: 1.092973e+04} +- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 15 + type: falloff + low-P-rate-constant: {A: 2.76e+25, b: -3.2, Ea: 0.0} + high-P-rate-constant: {A: 9.55e+13, b: -0.27, Ea: 0.0} + Troe: {A: 0.57, T3: 1.0e+30, T1: 1.0e-30} + efficiencies: {AR: 0.7, HE: 0.4, H2: 2.5, H2O: 6.0, H2O2: 6.0, CO: 1.5, + CO2: 2.0} +- equation: 2 HO2 => H2O2 + O2 # Reaction 16 + duplicate: true + rate-constant: {A: 1.03e+14, b: 0.0, Ea: 1.104207e+04} +- equation: 2 HO2 => H2O2 + O2 # Reaction 17 + duplicate: true + rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1408.94} +- equation: H2O2 + OH => H2O + HO2 # Reaction 18 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 1434.03} +- equation: H2O2 + OH => H2O + HO2 # Reaction 19 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7272.94} +- equation: CO + OH <=> CO2 + H # Reaction 20 + rate-constant: {A: 4.4e+06, b: 1.5, Ea: -740.92} +- equation: HCO + M => CO + H + M # Reaction 21 + type: three-body + rate-constant: {A: 1.86e+17, b: -1.0, Ea: 1.700048e+04} + efficiencies: {H2: 1.9, H2O: 12.0, CO: 2.5, CO2: 2.5} +- equation: HCO + H => CO + H2 # Reaction 22 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + OH => CO + H2O # Reaction 23 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + O2 => CO + HO2 # Reaction 24 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} +- equation: HCO + CH3 => CO + CH4 # Reaction 25 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2O + H => HCO + H2 # Reaction 26 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2748.57} +- equation: CH2O + O => HCO + OH # Reaction 27 + rate-constant: {A: 3.5e+13, b: 0.0, Ea: 3513.38} +- equation: CH2O + OH => HCO + H2O # Reaction 28 + rate-constant: {A: 3.9e+10, b: 0.89, Ea: 406.31} +- equation: CH4 + H => H2 + CH3 # Reaction 29 + rate-constant: {A: 1.3e+04, b: 3.0, Ea: 8037.76} +- equation: CH4 + OH => H2O + CH3 # Reaction 30 + rate-constant: {A: 1.6e+07, b: 1.83, Ea: 2782.03} +- equation: CH3 + OH <=> S-CH2 + H2O # Reaction 31 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 2502.39} +- equation: CH3 + O => CH2O + H # Reaction 32 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HO2 => CH3O + OH # Reaction 33 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3 + O2 => CH2O + OH # Reaction 34 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 8941.2} +- equation: 2 CH3 <=> C2H5 + H # Reaction 35 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.469885e+04} +- equation: H + CH3 (+M) => CH4 (+M) # Reaction 36 + type: falloff + low-P-rate-constant: {A: 2.47e+33, b: -4.76, Ea: 2440.01} + high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 382.89} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 16.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: 2 CH3 (+M) => C2H6 (+M) # Reaction 37 + type: falloff + low-P-rate-constant: {A: 1.27e+41, b: -7.0, Ea: 2762.91} + high-P-rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.62, T3: 73.0, T1: 1200.0} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: S-CH2 + O2 => CO + OH + H # Reaction 38 + rate-constant: {A: 3.13e+13, b: 0.0, Ea: 0.0} +- equation: T-CH2 + O2 => CO2 + H2 # Reaction 39 + rate-constant: {A: 2.63e+12, b: 0.0, Ea: 1491.4} +- equation: T-CH2 + O2 => CO + OH + H # Reaction 40 + rate-constant: {A: 6.58e+12, b: 0.0, Ea: 1491.4} +- equation: CH3O + M => CH2O + H + M # Reaction 41 + type: three-body + rate-constant: {A: 7.78e+13, b: 0.0, Ea: 1.351338e+04} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 42 + rate-constant: {A: 2.2e+07, b: 1.9, Ea: 1123.33} +- equation: C2H5 (+M) <=> C2H4 + H (+M) # Reaction 43 + type: falloff + low-P-rate-constant: {A: 3.99e+33, b: -4.99, Ea: 4.0e+04} + high-P-rate-constant: {A: 1.11e+10, b: 1.037, Ea: 3.676864e+04} + Troe: {A: 0.168, T3: 1200.0, T1: 1.0e-30} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 44 + rate-constant: {A: 5.53e+05, b: 2.31, Ea: 2963.67} +- equation: C2H3 + H => C2H2 + H2 # Reaction 45 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + O2 => CH2O + HCO # Reaction 46 + rate-constant: {A: 1.7e+29, b: -5.312, Ea: 6503.11} +- equation: C2H3 + O2 => CH2CHO + O # Reaction 47 + rate-constant: {A: 7.0e+14, b: -0.611, Ea: 5262.43} +- equation: C2H2 + O <=> T-CH2 + CO # Reaction 48 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 9894.84} +- equation: CH2CO + H => CH3 + CO # Reaction 49 + rate-constant: {A: 1.5e+09, b: 1.43, Ea: 2688.81} +- equation: CH2OH + O2 => CH2O + HO2 # Reaction 50 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + OH => CH2OH + CO # Reaction 51 + rate-constant: {A: 1.02e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO => CH2CO + H # Reaction 52 + rate-constant: {A: 1.047e+37, b: -7.189, Ea: 4.434034e+04} +- equation: CH3CHO <=> CH3 + HCO # Reaction 53 + rate-constant: {A: 7.0e+15, b: 0.0, Ea: 8.170005e+04} +- equation: CH3CO (+M) => CH3 + CO (+M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.25e+04} + high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.670005e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: CH3CHO + OH => CH3CO + H2O # Reaction 55 + rate-constant: {A: 3.37e+12, b: 0.0, Ea: -619.98} +- equation: CH3CHO + H => CH3CO + H2 # Reaction 56 + rate-constant: {A: 4.66e+13, b: -0.3, Ea: 2989.96} +- equation: CH3CHO + H => CH2CHO + H2 # Reaction 57 + rate-constant: {A: 1.85e+12, b: 0.4, Ea: 5359.94} +- equation: C2H5OH (+M) => CH3 + CH2OH (+M) # Reaction 58 + type: falloff + low-P-rate-constant: {A: 3.0e+16, b: 0.0, Ea: 5.8e+04} + high-P-rate-constant: {A: 5.0e+15, b: 0.0, Ea: 8.2e+04} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: C2H5OH (+M) <=> C2H4 + H2O (+M) # Reaction 59 + type: falloff + low-P-rate-constant: {A: 1.0e+17, b: 0.0, Ea: 5.4e+04} + high-P-rate-constant: {A: 8.0e+13, b: 0.0, Ea: 6.5e+04} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: C2H5OH + OH => CH2CH2OH + H2O # Reaction 60 + rate-constant: {A: 1.81e+11, b: 0.4, Ea: 717.02} +- equation: C2H5OH + OH => CH3CHOH + H2O # Reaction 61 + rate-constant: {A: 3.09e+10, b: 0.5, Ea: -380.02} +- equation: C2H5OH + OH => CH3CH2O + H2O # Reaction 62 + rate-constant: {A: 1.05e+10, b: 0.8, Ea: 717.02} +- equation: C2H5OH + H => CH3CHOH + H2 # Reaction 63 + rate-constant: {A: 2.58e+07, b: 1.6, Ea: 2830.07} +- equation: C2H5OH + O => CH3CH2O + OH # Reaction 64 + rate-constant: {A: 1.58e+07, b: 2.0, Ea: 4450.05} +- equation: C2H5OH + HO2 => CH3CHOH + H2O2 # Reaction 65 + rate-constant: {A: 8200.0, b: 2.5, Ea: 1.079995e+04} +- equation: C2H4 + OH <=> CH2CH2OH # Reaction 66 + rate-constant: {A: 2.41e+11, b: 0.0, Ea: -2380.02} +- equation: CH3CH2O + M => CH3CHO + H + M # Reaction 67 + type: three-body + rate-constant: {A: 5.6e+34, b: -5.9, Ea: 2.529995e+04} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: CH3CH2O + M => CH3 + CH2O + M # Reaction 68 + type: three-body + rate-constant: {A: 5.35e+37, b: -7.0, Ea: 2.379995e+04} + efficiencies: {AR: 0.7, H2: 2.0, H2O: 6.0, CO: 1.5, CO2: 2.0, CH4: 2.0} +- equation: CH3CHOH + O2 => CH3CHO + HO2 # Reaction 69 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 5020.08} From e192b1adcb28fc0b9e688ae9ae6dabd665e2f0e7 Mon Sep 17 00:00:00 2001 From: hhflame Date: Tue, 15 Nov 2022 19:32:39 +0800 Subject: [PATCH 2/3] update CH4 examples --- .../CH4/pytorchIntegrator/constant/CanteraTorchProperties | 2 +- .../CH4/pytorchIntegrator/constant/CanteraTorchProperties | 2 +- .../CH4/pytorchIntegrator/constant/CanteraTorchProperties | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 8fdcaaf9..d198a8b5 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/df0DFoam/zeroD_cubicReactor/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -17,7 +17,7 @@ FoamFile chemistry on; -CanteraMechanismFile "drm19.yml"; +CanteraMechanismFile "drm19.yaml"; transportModel "Mix"; diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 2afeccf2..6dfb79a4 100644 --- a/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/oneD_freelyPropagation/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -17,7 +17,7 @@ FoamFile chemistry on; -CanteraMechanismFile "drm19.yml"; +CanteraMechanismFile "drm19.yaml"; transportModel "Mix"; diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties index 2afeccf2..6dfb79a4 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties @@ -17,7 +17,7 @@ FoamFile chemistry on; -CanteraMechanismFile "drm19.yml"; +CanteraMechanismFile "drm19.yaml"; transportModel "Mix"; From 3649e97b87cfadf19674b4524211db3963d0c670 Mon Sep 17 00:00:00 2001 From: hhflame Date: Wed, 16 Nov 2022 11:21:37 +0800 Subject: [PATCH 3/3] make some scripts executable and delete CH4 case in threeD_reactingTGV --- .../CH4/pytorchIntegrator/0/H.gz | Bin 31800 -> 0 bytes .../CH4/pytorchIntegrator/0/H2.gz | Bin 31779 -> 0 bytes .../CH4/pytorchIntegrator/0/H2O.gz | Bin 31781 -> 0 bytes .../CH4/pytorchIntegrator/0/H2O2.gz | Bin 31801 -> 0 bytes .../CH4/pytorchIntegrator/0/HO2.gz | Bin 31804 -> 0 bytes .../CH4/pytorchIntegrator/0/N2.gz | Bin 31658 -> 0 bytes .../CH4/pytorchIntegrator/0/O.gz | Bin 31772 -> 0 bytes .../CH4/pytorchIntegrator/0/O2.gz | Bin 31720 -> 0 bytes .../CH4/pytorchIntegrator/0/OH.gz | Bin 31803 -> 0 bytes .../CH4/pytorchIntegrator/0/T.gz | 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b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/0/p.gz deleted file mode 100644 index 6bc27aba4dce3a71d4bbf3195b4b30338348e499..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 379 zcmV->0fhb^iwFn`CJf1Y=?CRN~y9T zG?coT>Hj_oY%{xP6CX_j?|t9*egKZ*3l_yN@Ao0T2(-`)0X+N|{I{cxW|`k(fD||r z#a|Sb6_e?5wwS3A-OT71mxZI;bGIh>U=^Zh?R#H>Wy_*VB*P(^I5-Ums(P=wc9~X-L4yc#(yi?_G zj0UZ0icSb)h;FtpMyTLBCfg=LZ7)NJ?KgtNuh%I;TpFe&5ove`jpS{UFdQVqyV02S zld(nRs*wfJ2Zss+Dz%cv?fkhlbEw$)bE5|;IQ9LW+&?Guy)#L$vU?`YH{0$kqpHrF ZLVd_iq!V(NeJg7(`x{u+XdFcZ0030Iu+9Jg diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/Allclean b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/Allclean deleted file mode 100755 index 2cd9e224..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/Allclean +++ /dev/null @@ -1,9 +0,0 @@ -#!/bin/sh -cd ${0%/*} || exit 1 # Run from this directory - -echo "Cleaning log.*" -rm log.* -echo "Cleaning processor*" -rm -r processor* -echo "Cleaning polyMesh/" -rm -r constant/polyMesh diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/Allrun b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/Allrun deleted file mode 100755 index 235aa392..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/Allrun +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/sh -cd ${0%/*} || exit 1 # Run from this directory - -# Source tutorial run functions -. $WM_PROJECT_DIR/bin/tools/RunFunctions - -application=dfLowMachFoam - -runApplication blockMesh -runApplication decomposePar -runApplication mpirun -np 4 $application -parallel diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties deleted file mode 100644 index 6dfb79a4..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/CanteraTorchProperties +++ /dev/null @@ -1,50 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "constant"; - object CanteraTorchProperties; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -chemistry on; - -CanteraMechanismFile "drm19.yaml"; - -transportModel "Mix"; - -odeCoeffs -{ - "relTol" 1e-6; - "absTol" 1e-10; -} - -inertSpecie "N2"; - -splittingStrategy off; - -TorchSettings -{ - torch on; - GPU on; - log on; - torchModel ""; - coresPerNode 4; -} - -loadbalancing -{ - active true; - log false; -} - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/combustionProperties deleted file mode 100644 index 7418500d..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/combustionProperties +++ /dev/null @@ -1,20 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "constant"; - object combustionProperties; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -combustionModel laminar; - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/thermophysicalProperties deleted file mode 100644 index 7f207bb7..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/thermophysicalProperties +++ /dev/null @@ -1,18 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "constant"; - object thermophysicalProperties; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/turbulenceProperties deleted file mode 100644 index ab70e94d..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/constant/turbulenceProperties +++ /dev/null @@ -1,21 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "constant"; - object turbulenceProperties; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -simulationType laminar; - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml deleted file mode 120000 index 6aed11e7..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/drm19.yaml +++ /dev/null @@ -1 +0,0 @@ -../../../../../mechanisms/CH4/drm19.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/inference.py b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/inference.py deleted file mode 100644 index bf0bd7b7..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/inference.py +++ /dev/null @@ -1,173 +0,0 @@ -from builtins import Exception, print -from calendar import prcal -import torch -import numpy as np -import math -import time -import json -import os -from easydict import EasyDict as edict -import torch.profiler -import os - -torch.set_printoptions(precision=10) -print('position 0 in inference.py') -device = torch.device("cuda") -device_ids = range(torch.cuda.device_count()) - - - -class MyGELU(torch.nn.Module): - def __init__(self): - super(MyGELU, self).__init__() - self.torch_PI = 3.1415926536 - - def forward(self, x): - return 0.5 * x * (1 + torch.tanh( - math.sqrt(2 / self.torch_PI) * (x + 0.044715 * torch.pow(x, 3)))) - - -def json2Parser(json_path): - """load json and return parser-like object""" - with open(json_path, 'r') as f: - args = json.load(f) - return edict(args) - - -class Net(torch.nn.Module): - def __init__(self): - super(Net, self).__init__() - neurons = layers - self.depth = len(neurons) - 1 - self.actfun = MyGELU() - self.layers = [] - for i in range(self.depth - 1): - self.layers.append(torch.nn.Linear(neurons[i], neurons[i + 1])) - self.layers.append(self.actfun) - self.layers.append(torch.nn.Linear(neurons[-2], neurons[-1])) # last layer - self.fc = torch.nn.Sequential(*self.layers) - - def forward(self, x): - x = self.fc(x) - return x -try: - #glbal variable will only init once when called interperter - #load parameters from json - setting0 = json2Parser('settingsdrm19_0.json') - setting1 = json2Parser('settingsdrm19_1.json') - setting2 = json2Parser('settingsdrm19_2.json') - - lamda = setting0.power_transform - delta_t = setting0.delta_t - dim = setting0.dim - layers = setting0.layers - - Xmu0 = torch.tensor(setting0.Xmu).unsqueeze(0).to(device) - Xstd0 = torch.tensor(setting0.Xstd).unsqueeze(0).to(device=device) - Ymu0 = torch.tensor(setting0.Ymu).unsqueeze(0).to(device=device) - Ystd0 = torch.tensor(setting0.Ystd).unsqueeze(0).to(device=device) - - Xmu1 = torch.tensor(setting1.Xmu).unsqueeze(0).to(device=device) - Xstd1 = torch.tensor(setting1.Xstd).unsqueeze(0).to(device=device) - Ymu1 = torch.tensor(setting1.Ymu).unsqueeze(0).to(device=device) - Ystd1 = torch.tensor(setting1.Ystd).unsqueeze(0).to(device=device) - - Xmu2 = torch.tensor(setting2.Xmu).unsqueeze(0).to(device=device) - Xstd2 = torch.tensor(setting2.Xstd).unsqueeze(0).to(device=device) - Ymu2 = torch.tensor(setting2.Ymu).unsqueeze(0).to(device=device) - Ystd2 = torch.tensor(setting2.Ystd).unsqueeze(0).to(device=device) - print('position 1 in inference.py') - - #load module - model0 = Net() - model1 = Net() - model2 = Net() - check_point0 = torch.load('modeldrm19_0.pt') - check_point1 = torch.load('modeldrm19_1.pt') - check_point2 = torch.load('modeldrm19_2.pt') - model0.load_state_dict(check_point0) - model1.load_state_dict(check_point1) - model2.load_state_dict(check_point2) - model0.to(device=device) - model1.to(device=device) - model2.to(device=device) - if len(device_ids) > 1: - model0 = torch.nn.DataParallel(model0, device_ids=device_ids) - model1 = torch.nn.DataParallel(model1, device_ids=device_ids) - model2 = torch.nn.DataParallel(model2, device_ids=device_ids) - print('call init') -except Exception as e: - print(e.args) - - -def inference(vec0, vec1, vec2): - ''' - use model to inference - ''' - #args = np.reshape(args, (-1, 9)) #reshape to formed size - vec0 = np.reshape(vec0, (-1, 24)) - vec1 = np.reshape(vec1, (-1, 24)) - vec2 = np.reshape(vec2, (-1, 24)) - - try: - with torch.no_grad(): - input0_ = torch.from_numpy(vec0).double().to(device=device) #cast ndarray to torch tensor - input1_ = torch.from_numpy(vec1).double().to(device=device) #cast ndarray to torch tensor - input2_ = torch.from_numpy(vec2).double().to(device=device) #cast ndarray to torch tensor - - # pre_processing - rho0 = input0_[:, 0].unsqueeze(1) - input0_Y = input0_[:, 3:].clone() - input0_bct = input0_[:, 1:] - input0_bct[:, 2:] = (input0_bct[:, 2:]**(lamda) - 1) / lamda #BCT - input0_normalized = (input0_bct - Xmu0) / Xstd0 - input0_normalized[:, -1] = 0 #set Y_AR to 0 - input0_normalized = input0_normalized.float() - - rho1 = input1_[:, 0].unsqueeze(1) - input1_Y = input1_[:, 3:].clone() - input1_bct = input1_[:, 1:] - input1_bct[:, 2:] = (input1_bct[:, 2:]**(lamda) - 1) / lamda #BCT - input1_normalized = (input1_bct - Xmu1) / Xstd1 - input1_normalized[:, -1] = 0 #set Y_AR to 0 - input1_normalized = input1_normalized.float() - - - rho2 = input2_[:, 0].unsqueeze(1) - input2_Y = input2_[:, 3:].clone() - input2_bct = input2_[:, 1:] - input2_bct[:, 2:] = (input2_bct[:, 2:]**(lamda) - 1) / lamda #BCT - input2_normalized = (input2_bct - Xmu2) / Xstd2 - input2_normalized[:, -1] = 0 #set Y_AR to 0 - input2_normalized = input2_normalized.float() - - #inference - output0_normalized = model0(input0_normalized) - output1_normalized = model1(input1_normalized) - output2_normalized = model2(input2_normalized) - - - # post_processing - output0_bct = (output0_normalized * Ystd0 + Ymu0) * delta_t + input0_bct - output0_Y = (lamda * output0_bct[:, 2:] + 1)**(1 / lamda) - output0_Y = output0_Y / torch.sum(input=output0_Y, dim=1, keepdim=True) - output0 = (output0_Y - input0_Y) * rho0 / delta_t - output0 = output0.cpu().numpy() - - output1_bct = (output1_normalized * Ystd1 + Ymu1) * delta_t + input1_bct - output1_Y = (lamda * output1_bct[:, 2:] + 1)**(1 / lamda) - output1_Y = output1_Y / torch.sum(input=output1_Y, dim=1, keepdim=True) - output1 = (output1_Y - input1_Y) * rho1 / delta_t - output1 = output1.cpu().numpy() - - output2_bct = (output2_normalized * Ystd2 + Ymu2) * delta_t + input2_bct - output2_Y = (lamda * output2_bct[:, 2:] + 1)**(1 / lamda) - output2_Y = output2_Y / torch.sum(input=output2_Y, dim=1, keepdim=True) - output2 = (output2_Y - input2_Y) * rho2 / delta_t - output2 = output2.cpu().numpy() - - result = np.append(output0, output1, axis=0) - result = np.append(result, output2, axis=0) - return result - except Exception as e: - print(e.args) diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/blockMeshDict b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/blockMeshDict deleted file mode 100644 index e8e079bc..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/blockMeshDict +++ /dev/null @@ -1,103 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - object blockMeshDict; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -convertToMeters 0.001; - -vertices -( - (0 0 0) - (6.283185307179586 0 0) - (6.283185307179586 6.283185307179586 0) - (0 6.283185307179586 0) - (0 0 6.283185307179586) - (6.283185307179586 0 6.283185307179586) - (6.283185307179586 6.283185307179586 6.283185307179586) - (0 6.283185307179586 6.283185307179586) -); - - -blocks -( - hex (0 1 2 3 4 5 6 7) (64 64 64) simpleGrading (1 1 1) -); - -edges -( -); - -boundary -( - front - { - type cyclic; - neighbourPatch back; - faces - ( - (4 5 6 7) - ); - } - back - { - type cyclic; - neighbourPatch front; - faces - ( - (0 3 2 1) - ); - } - left - { - type cyclic; - neighbourPatch right; - faces - ( - (0 4 7 3) - ); - } - right - { - type cyclic; - neighbourPatch left; - faces - ( - (2 6 5 1) - ); - } - top - { - type cyclic; - neighbourPatch down; - faces - ( - (3 7 6 2) - ); - } - down - { - type cyclic; - neighbourPatch top; - faces - ( - (1 5 4 0) - ); - } -); - -// mergePatchPairs -// ( -// ); - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/controlDict b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/controlDict deleted file mode 100644 index 99fe800c..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/controlDict +++ /dev/null @@ -1,59 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "system"; - object controlDict; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -application dfLowMachFoam; - -startFrom startTime; - -startTime 0; - -stopAt endTime; - -endTime 1e-5; - -deltaT 1e-6; - -maxDeltaT 1e-04; - -adjustTimeStep off; - -writeControl adjustableRunTime; - -writeInterval 5e-6; - -purgeWrite 0; - -writeFormat ascii; - -// writePrecision 6; - -writeCompression on; - -timeFormat general; - -timePrecision 6; - -runTimeModifiable true; - -// adjustTimeStep yes; - -// maxCo 0.8; - -// maxDeltaT 1e-4; - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/decomposeParDict b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/decomposeParDict deleted file mode 100644 index 45c7f859..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/decomposeParDict +++ /dev/null @@ -1,45 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "system"; - object decomposeParDict; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -numberOfSubdomains 4; - -method scotch; - -simpleCoeffs -{ - n (4 1 1); - delta 0.001; -} - -hierarchicalCoeffs -{ - n (1 1 1); - delta 0.001; - order xyz; -} - -manualCoeffs -{ - dataFile ""; -} - -distributed no; - -roots ( ); - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/funkySetFieldsDict b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/funkySetFieldsDict deleted file mode 100644 index 4cb58b7f..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/funkySetFieldsDict +++ /dev/null @@ -1,29 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "system"; - object funkySetFieldsDict; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -expressions - ( -TGV_U - { - field U; - expression "vector(4*sin(pos().x/0.001)*cos(pos().y/0.001)*cos(pos().z/0.001),-4*cos(pos().x/0.001)*sin(pos().y/0.001)*cos(pos().z/0.001),0)"; - keepPatches 1; - } - ); - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/fvSchemes b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/fvSchemes deleted file mode 100644 index c5c9136e..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/fvSchemes +++ /dev/null @@ -1,61 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "system"; - object fvSchemes; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -ddtSchemes -{ - default Euler; -} - -gradSchemes -{ - default Gauss linear; -} - -divSchemes -{ - default none; - - div(phi,U) Gauss linear; - div(phi,Yi) Gauss limitedLinear01 1; - div(phi,h) Gauss limitedLinear 1; - div(phi,ha) Gauss limitedLinear 1; - div(phi,K) Gauss limitedLinear 1; - div(phid,p) Gauss limitedLinear 1; - div(phi,epsilon) Gauss limitedLinear 1; - div(phi,Yi_h) Gauss limitedLinear01 1; - div(phi,k) Gauss limitedLinear 1; - div(hDiffCorrFlux) Gauss cubic; - div(((rho*nuEff)*dev2(T(grad(U))))) Gauss linear; -} - -laplacianSchemes -{ - default Gauss linear orthogonal; -} - -interpolationSchemes -{ - default linear; -} - -snGradSchemes -{ - default orthogonal; -} - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/fvSolution b/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/fvSolution deleted file mode 100644 index 73baadbf..00000000 --- a/examples/dfLowMachFoam/threeD_reactingTGV/CH4/pytorchIntegrator/system/fvSolution +++ /dev/null @@ -1,89 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ - ========= | - \\ / F ield | OpenFOAM: The Open Source CFD Toolbox - \\ / O peration | Website: https://openfoam.org - \\ / A nd | Version: 7 - \\/ M anipulation | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class dictionary; - location "system"; - object fvSolution; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -solvers -{ - "rho.*" - { - solver diagonal; - } - - p - { - solver GAMG; - tolerance 1e-7; - relTol 0.01; - smoother GaussSeidel; - cacheAgglomeration true; - nCellsInCoarsestLevel 20; - agglomerator faceAreaPair; - mergeLevels 1; - } - - pFinal - { - solver GAMG; - tolerance 1e-9; - relTol 0; - smoother GaussSeidel; - cacheAgglomeration true; - nCellsInCoarsestLevel 20; - agglomerator faceAreaPair; - mergeLevels 1; - } - - "(U|ha|k|epsilon)" - { - solver PBiCGStab; - preconditioner DILU; - tolerance 1e-7; - relTol 0.01; - } - - "(U|ha|k|epsilon)Final" - { - $U; - tolerance 1e-9; - relTol 0; - } - - "Yi" - { - solver PBiCGStab; - preconditioner DILU; - tolerance 1e-7; - relTol 0.01; - } - "YiFinal" - { - solver PBiCGStab; - preconditioner DILU; - tolerance 1e-9; - relTol 0; - } -} - -PIMPLE -{ - momentumPredictor yes; - nOuterCorrectors 1; - nCorrectors 2; - nNonOrthogonalCorrectors 0; -} - - -// ************************************************************************* // diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/Allclean b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/Allclean old mode 100644 new mode 100755 diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/Allrun b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/pytorchIntegrator/Allrun old mode 100644 new mode 100755 diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/Allclean b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/Allclean old mode 100644 new mode 100755 diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/Allrun b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/pytorchIntegrator/Allrun old mode 100644 new mode 100755 diff --git a/examples/dfSprayFoam/sydneySprayBurner/Allclean b/examples/dfSprayFoam/sydneySprayBurner/Allclean old mode 100644 new mode 100755 diff --git a/examples/dfSprayFoam/sydneySprayBurner/Allrun b/examples/dfSprayFoam/sydneySprayBurner/Allrun old mode 100644 new mode 100755 index ab4c0d6c..87dd7697 --- a/examples/dfSprayFoam/sydneySprayBurner/Allrun +++ b/examples/dfSprayFoam/sydneySprayBurner/Allrun @@ -8,4 +8,4 @@ application=dfSprayFoam runApplication blockMesh runApplication decomposePar -runApplication mpirun -np 8 $application -parallel +runApplication mpirun -np 4 $application -parallel