diff --git a/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties index 03374614c..61e9543f7 100644 --- a/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/df0DFoam/zeroD_cubicReactor/H2/cvodeIntegrator/constant/CanteraTorchProperties @@ -39,10 +39,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; - coresPerNode 4; } loadbalancing diff --git a/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties index 9ab786654..eaee13905 100755 --- a/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_detonationH2/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel "" ; - coresPerNode 4; } loadbalancing diff --git a/examples/dfHighSpeedFoam/oneD_inertShockTube/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_inertShockTube/constant/CanteraTorchProperties index 729c32720..214bb6c99 100644 --- a/examples/dfHighSpeedFoam/oneD_inertShockTube/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_inertShockTube/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties index a06ec4070..b0b95905c 100755 --- a/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/oneD_reactiveShockTube/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties b/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties index 82937b72c..999689df6 100755 --- a/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties +++ b/examples/dfHighSpeedFoam/twoD_detonationH2/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/G.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/G.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/G.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/G.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/He b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/He similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/He rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/He diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/N2 b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/N2 similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/N2 rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/N2 diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/T b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/T similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/T rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/T diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/U.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/0/U.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/0/U.gz diff --git 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examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/data-4D/process_params/xmin.npy diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/inference.py b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/inference.py similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/inference.py rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/inference.py diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_gpu_all.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_gpu_all.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_gpu_all.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_gpu_all.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_T.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_T.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_T.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_T.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO2.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO2.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO2.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_YCO2.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_YH2O.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_YH2O.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_YH2O.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_YH2O.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_cp.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_cp.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_cp.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_cp.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_omegac.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_omegac.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-2D/model_res_omegac.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-2D/model_res_omegac.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_T.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_T.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_T.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_T.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO2.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO2.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO2.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_YCO2.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_YH2O.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_YH2O.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_YH2O.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_YH2O.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_cp.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_cp.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_cp.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_cp.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_omegac.pth b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_omegac.pth similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/FGMinference/networks-4D/model_res_omegac.pth rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/FGMinference/networks-4D/model_res_omegac.pth diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/ReadMe b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/ReadMe similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/ReadMe rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/ReadMe diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/CanteraTorchProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/CanteraTorchProperties similarity index 93% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/CanteraTorchProperties index 33c9b5b58..c176a756f 100644 --- a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/combustionProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/combustionProperties similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/combustionProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/combustionProperties diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/combustionProperties.org b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/combustionProperties.org similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/combustionProperties.org rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/combustionProperties.org diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/g b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/g similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/g rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/g diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/thermophysicalProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/thermophysicalProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/turbulenceProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/turbulenceProperties similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/constant/turbulenceProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/gri30.yaml b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/gri30.yaml similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/gri30.yaml rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/gri30.yaml diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/postProcess b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/postProcess similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/postProcess rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/postProcess diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/blockMeshDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/blockMeshDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/blockMeshDict diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/controlDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/controlDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/controlDict diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/decomposeParDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/decomposeParDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/decomposeParDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/decomposeParDict diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/fvSchemes b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/fvSchemes similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/fvSchemes rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/fvSchemes diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/fvSolution b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/fvSolution similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/fvSolution rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/fvSolution diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/sample b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/sample similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/sample rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/sample diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/sampleDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/sampleDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/sampleDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/sampleDict diff --git a/examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/setFieldsDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/setFieldsDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_DeePFGM/system/setFieldsDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_DeePFGM/system/setFieldsDict diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Ha b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Ha similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Ha rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Ha diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/N2 b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/N2 similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/N2 rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/N2 diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/T b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/T similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/T rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/T diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/U b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/U similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/U rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/U diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Ydefault b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Ydefault similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Ydefault rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Ydefault diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Z b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Z similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Z rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Z diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Zcvar b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Zcvar similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Zcvar rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Zcvar diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Zvar b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Zvar similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/Zvar rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/Zvar diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/alphat b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/alphat similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/alphat rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/alphat diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/c b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/c similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/0/c rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/c diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/0/cvar b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/0/cvar similarity index 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examples/dfLowMachFoam/2DSandiaD_flareFGM/1/nut.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/nut.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/1/omega_c.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/omega_c.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/1/omega_c.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/omega_c.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/1/p.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/p.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/1/p.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/p.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/1/phi.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/phi.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/1/phi.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/phi.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/1/rho.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/rho.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/1/rho.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/rho.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/1/selectDNN.gz b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/selectDNN.gz similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/1/selectDNN.gz rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/selectDNN.gz diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/1/uniform/time b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/uniform/time similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/1/uniform/time rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/1/uniform/time diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/Allclean b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/Allclean similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/Allclean rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/Allclean diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/Allrun b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/Allrun similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/Allrun rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/Allrun diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/ReadMe b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/ReadMe similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/ReadMe rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/ReadMe diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/CanteraTorchProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/CanteraTorchProperties similarity index 91% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/CanteraTorchProperties index d7ffb0ba7..7e7b76a98 100644 --- a/examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/combustionProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/combustionProperties similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/combustionProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/combustionProperties diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/thermophysicalProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/thermophysicalProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/turbulenceProperties b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/turbulenceProperties similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/constant/turbulenceProperties rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/gri30.yaml b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/gri30.yaml similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/gri30.yaml rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/gri30.yaml diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/postProcess b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/postProcess similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/postProcess rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/postProcess diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/blockMeshDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/blockMeshDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/blockMeshDict diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/controlDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/controlDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/controlDict diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/decomposeParDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/decomposeParDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/decomposeParDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/decomposeParDict diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/fvSchemes b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/fvSchemes similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/fvSchemes rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/fvSchemes diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/fvSolution b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/fvSolution similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/fvSolution rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/fvSolution diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/sample b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/sample similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/sample rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/sample diff --git a/examples/dfLowMachFoam/2DSandiaD_flareFGM/system/setFieldsDict b/examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/setFieldsDict similarity index 100% rename from examples/dfLowMachFoam/2DSandiaD_flareFGM/system/setFieldsDict rename to examples/dfLowMachFoam/fgm/twoD_SandiaD_flareFGM/system/setFieldsDict diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/H.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/H.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/H.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/H.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/H2.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/H2.gz similarity index 100% rename from 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b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/HO2.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/HO2.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/HO2.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/N2.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/N2.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/N2.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/N2.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/O.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/O.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/O.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/O.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/O2.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/O2.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/O2.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/O2.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/OH.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/OH.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/OH.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/OH.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/T.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/T.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/T.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/T.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/U.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/U.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/U.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/p.gz b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/p.gz similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/0/p.gz rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/0/p.gz diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/Allclean b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/Allclean similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/Allclean rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/Allclean diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/Allrun b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/Allrun similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/Allrun rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/Allrun diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/ES80_H2-7-16.yaml b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/ES80_H2-7-16.yaml similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/ES80_H2-7-16.yaml rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/ES80_H2-7-16.yaml diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties similarity index 89% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties index 9da48c09e..6812d0645 100644 --- a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; - coresPerNode 4; } AmgxSettings diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/combustionProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/combustionProperties diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/thermophysicalProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/turbulenceProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/constant/turbulenceProperties rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxUOptions b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxUOptions similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxUOptions rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxUOptions diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxpOptions b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxpOptions similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxpOptions rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/amgxpOptions diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/blockMeshDict b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/blockMeshDict rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/blockMeshDict diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/controlDict b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/controlDict rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/controlDict diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/system/decomposeParDict b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/decomposeParDict old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/C2H4/pytorchIntegrator/system/decomposeParDict rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/decomposeParDict diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/funkySetFieldsDict b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/funkySetFieldsDict similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/funkySetFieldsDict rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/funkySetFieldsDict diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSchemes b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSchemes similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSchemes rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSchemes diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSolution b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSolution similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSolution rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/system/fvSolution diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/thermo_ES80_H2-7-16.txt b/examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/thermo_ES80_H2-7-16.txt similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/thermo_ES80_H2-7-16.txt rename to examples/dfLowMachFoam/notorch/threeD_reactingTGV/H2/cvodeIntegrator/thermo_ES80_H2-7-16.txt diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/CH4.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/CH4.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/CH4.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/CH4.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/N2.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/N2.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/N2.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/N2.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/O2.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/O2.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/O2.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/O2.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/T.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/T.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/T.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/T.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/U.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/U.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/U.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/Ydefault.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/Ydefault.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/Ydefault.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/Ydefault.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/p.gz b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/p.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/0/p.gz rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/0/p.gz diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/Allclean b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/Allclean similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/Allclean rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/Allclean diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/Allrun b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/Allrun similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/Allrun rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/Allrun diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/CanteraTorchProperties old mode 100644 new mode 100755 similarity index 91% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/CanteraTorchProperties index f7e4b92ef..94e12c115 --- a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU on; - log on; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/combustionProperties similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/combustionProperties diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/turbulenceProperties similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/turbulenceProperties rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/drm19.yaml b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/drm19.yaml similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/drm19.yaml rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/drm19.yaml diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/blockMeshDict b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/blockMeshDict rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/blockMeshDict diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/controlDict b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/controlDict rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/controlDict diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/decomposeParDict b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/decomposeParDict similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/decomposeParDict rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/decomposeParDict diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/system/fvSchemes b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/fvSchemes old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/system/fvSchemes rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/fvSchemes diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/system/fvSolution b/examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/fvSolution old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/system/fvSolution rename to examples/dfLowMachFoam/notorch/twoD_HIT_flame/CH4/system/fvSolution diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/CH4.orig b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/CH4.orig similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/CH4.orig rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/CH4.orig diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/CO.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/CO.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/CO.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/CO.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/CO2.gz 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a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/T.orig b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/T.orig similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/T.orig rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/T.orig diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/U.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/U.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/U.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/Ydefault.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/Ydefault.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/Ydefault.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/Ydefault.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/Z b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/Z similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/Z rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/Z diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/Zvar b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/Zvar similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/Zvar rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/Zvar diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/alphat.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/alphat.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/alphat.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/alphat.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/epsilon.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/epsilon.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/epsilon.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/epsilon.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/k.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/k.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/k.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/k.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/nut.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/nut.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/nut.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/nut.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/p.gz b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/p.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/0/p.gz rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/0/p.gz diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/Allclean b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/Allclean similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/Allclean rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/Allclean diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/Allrun b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/Allrun similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/Allrun rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/Allrun diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties similarity index 91% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties index 817b43040..3bc76fc46 100755 --- a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/combustionProperties b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/combustionProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/combustionProperties diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/g b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/g similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/g rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/g diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/turbulenceProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/constant/turbulenceProperties rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/gri30.yaml b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/gri30.yaml new file mode 100644 index 000000000..4552751e1 --- /dev/null +++ b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/gri30.yaml @@ -0,0 +1,1227 @@ +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: [grimech30.dat, thermo30.dat, trans.dat] +cantera-version: 2.6.0 +date: Wed, 14 Sep 2022 16:28:12 +0800 + +units: {length: cm, time: s, 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, H2O2, C, CH, CH2, CH2(S), CH3, CH4, + CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3, C2H4, C2H5, + C2H6, HCCO, CH2CO, HCCOH, N2, AR, C3H7, C3H8, CH2CHO, CH3CHO] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +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] + note: TPIS78 + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- 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] + note: L 7/88 + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- 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] + note: |- + L 1/90 + 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: atom + well-depth: 80.0 + diameter: 2.75 +- 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] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: OH + composition: {O: 1, H: 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] + note: RUS 78 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- 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] + note: L 8/89 + 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: [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] + note: L 5/89 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: '*' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + 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: L 7/88 + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.49266888, 4.79889284e-05, -7.2433502e-08, 3.74291029e-11, -4.87277893e-15, + 8.54512953e+04, 4.80150373] + note: L11/88 + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: '*' +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 +- 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] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- 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] + note: L S/93 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- 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] + note: L11/89 + transport: + model: gas + geometry: linear + well-depth: 144.0 + diameter: 3.8 +- 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] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- 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] + note: TPIS79 + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- 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] + note: L 7/88 + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: HCO + composition: {H: 1, C: 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] + note: L12/89 + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 +- name: CH2O + composition: {H: 2, C: 1, 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] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.86388918, 5.59672304e-03, 5.93271791e-06, -1.04532012e-08, 4.36967278e-12, + -3193.91367, 5.47302243] + - [3.69266569, 8.64576797e-03, -3.7510112e-06, 7.87234636e-10, -6.48554201e-14, + -3242.50627, 5.81043215] + note: GUNL93 + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [250.0, 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] + note: '121686' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.71539582, -0.0152309129, 6.52441155e-05, -7.10806889e-08, 2.61352698e-11, + -2.56427656e+04, -1.50409823] + - [1.78970791, 0.0140938292, -6.36500835e-06, 1.38171085e-09, -1.1706022e-13, + -2.53748747e+04, 14.5023623] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.626 + rotational-relaxation: 1.0 + note: SVE +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11, + 6.68393932e+04, 6.22296438] + - [3.16780652, 4.75221902e-03, -1.83787077e-06, 3.04190252e-10, -1.7723277e-14, + 6.7121065e+04, 6.63589475] + note: L 1/91 + transport: + model: gas + geometry: linear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 2.5 +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + 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: L 1/91 + transport: + model: gas + geometry: linear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 2.5 +- name: C2H3 + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + 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: L 2/92 + transport: + model: gas + geometry: nonlinear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 1.0 + note: '*' +- 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] + note: L 1/91 + transport: + model: gas + geometry: nonlinear + well-depth: 280.8 + diameter: 3.971 + rotational-relaxation: 1.5 +- 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] + note: L12/92 + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 +- 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] + note: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 +- name: HCCO + composition: {H: 1, C: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 4000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + note: SRIC91 + transport: + model: gas + geometry: nonlinear + well-depth: 150.0 + diameter: 2.5 + rotational-relaxation: 1.0 + note: '*' +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + 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: L 5/90 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: HCCOH + composition: {C: 2, O: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 5000.0] + data: + - [1.2423733, 0.031072201, -5.0866864e-05, 4.3137131e-08, -1.4014594e-11, + 8031.6143, 13.874319] + - [5.9238291, 6.79236e-03, -2.5658564e-06, 4.4987841e-10, -2.9940101e-14, + 7264.626, -7.6017742] + note: SRI91 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [250.0, 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: '121286' + 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: [250.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '120186' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 +- name: C3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 5000.0] + data: + - [1.0515518, 0.02599198, 2.380054e-06, -1.9609569e-08, 9.373247e-12, + 1.0631863e+04, 21.122559] + - [7.7026987, 0.016044203, -5.283322e-06, 7.629859e-10, -3.9392284e-14, + 8298.4336, -15.48018] + note: L 9/84 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 5000.0] + data: + - [0.93355381, 0.026424579, 6.1059727e-06, -2.1977499e-08, 9.5149253e-12, + -1.395852e+04, 19.201691] + - [7.5341368, 0.018872239, -6.2718491e-06, 9.1475649e-10, -4.7838069e-14, + -1.6467516e+04, -17.892349] + note: L 4/85 + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: CH2CHO + composition: {O: 1, H: 3, C: 2} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 5000.0] + data: + - [3.409062, 0.010738574, 1.891492e-06, -7.158583e-09, 2.867385e-12, + 1521.4766, 9.55829] + - [5.97567, 8.130591e-03, -2.743624e-06, 4.070304e-10, -2.176017e-14, + 490.3218, -5.045251] + note: SAND86 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + 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: L 8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + +reactions: +- equation: 2 O + M <=> O2 + M # Reaction 1 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.4, H2O: 15.4, CH4: 2.0, CO: 1.75, CO2: 3.6, C2H6: 3.0, + AR: 0.83} +- equation: O + H + M <=> OH + M # Reaction 2 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + H2 <=> H + OH # Reaction 3 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0} +- equation: O + HO2 <=> OH + O2 # Reaction 4 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: O + H2O2 <=> OH + HO2 # Reaction 5 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0} +- equation: O + CH <=> H + CO # Reaction 6 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2 <=> H + HCO # Reaction 7 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2(S) <=> H2 + CO # Reaction 8 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2(S) <=> H + HCO # Reaction 9 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3 <=> H + CH2O # Reaction 10 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: O + CH4 <=> OH + CH3 # Reaction 11 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} +- equation: O + CO (+M) <=> CO2 (+M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3000.0} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.0} + efficiencies: {H2: 2.0, O2: 6.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 3.5, + C2H6: 3.0, AR: 0.5} +- equation: O + HCO <=> OH + CO # Reaction 13 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + HCO <=> H + CO2 # Reaction 14 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH2O <=> OH + HCO # Reaction 15 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3540.0} +- equation: O + CH2OH <=> OH + CH2O # Reaction 16 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3O <=> OH + CH2O # Reaction 17 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3OH <=> OH + CH2OH # Reaction 18 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3100.0} +- equation: O + CH3OH <=> OH + CH3O # Reaction 19 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} +- equation: O + C2H <=> CH + CO # Reaction 20 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H2 <=> H + HCCO # Reaction 21 + rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1900.0} +- equation: O + C2H2 <=> OH + C2H # Reaction 22 + rate-constant: {A: 4.6e+19, b: -1.41, Ea: 2.895e+04} +- equation: O + C2H2 <=> CO + CH2 # Reaction 23 + rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1900.0} +- equation: O + C2H3 <=> H + CH2CO # Reaction 24 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H4 <=> CH3 + HCO # Reaction 25 + rate-constant: {A: 1.25e+07, b: 1.83, Ea: 220.0} +- equation: O + C2H5 <=> CH3 + CH2O # Reaction 26 + rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H6 <=> OH + C2H5 # Reaction 27 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5690.0} +- equation: O + HCCO <=> H + 2 CO # Reaction 28 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: O + CH2CO <=> OH + HCCO # Reaction 29 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} +- equation: O + CH2CO <=> CH2 + CO2 # Reaction 30 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.0} +- equation: O2 + CO <=> O + CO2 # Reaction 31 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 4.78e+04} +- equation: O2 + CH2O <=> HO2 + HCO # Reaction 32 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} +- equation: H + O2 + M <=> HO2 + M # Reaction 33 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {O2: 0.0, H2O: 0.0, CO: 0.75, CO2: 1.5, C2H6: 1.5, N2: 0.0, + AR: 0.0} +- equation: H + 2 O2 <=> HO2 + O2 # Reaction 34 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + H2O <=> HO2 + H2O # Reaction 35 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} +- equation: H + O2 + N2 <=> HO2 + N2 # Reaction 36 + rate-constant: {A: 2.6e+19, b: -1.24, Ea: 0.0} +- equation: H + O2 + AR <=> HO2 + AR # Reaction 37 + rate-constant: {A: 7.0e+17, b: -0.8, Ea: 0.0} +- equation: H + O2 <=> O + OH # Reaction 38 + rate-constant: {A: 2.65e+16, b: -0.6707, Ea: 1.7041e+04} +- equation: 2 H + M <=> H2 + M # Reaction 39 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 0.0, H2O: 0.0, CH4: 2.0, CO2: 0.0, C2H6: 3.0, AR: 0.63} +- equation: 2 H + H2 <=> 2 H2 # Reaction 40 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} +- equation: 2 H + H2O <=> H2 + H2O # Reaction 41 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} +- equation: 2 H + CO2 <=> H2 + CO2 # Reaction 42 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} +- equation: H + OH + M <=> H2O + M # Reaction 43 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 0.73, H2O: 3.65, CH4: 2.0, C2H6: 3.0, AR: 0.38} +- equation: H + HO2 <=> O + H2O # Reaction 44 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 671.0} +- equation: H + HO2 <=> O2 + H2 # Reaction 45 + rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1068.0} +- equation: H + HO2 <=> 2 OH # Reaction 46 + rate-constant: {A: 8.4e+13, b: 0.0, Ea: 635.0} +- equation: H + H2O2 <=> HO2 + H2 # Reaction 47 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0} +- equation: H + H2O2 <=> OH + H2O # Reaction 48 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3600.0} +- equation: H + CH <=> C + H2 # Reaction 49 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: H + CH2 (+M) <=> CH3 (+M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600.0} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + CH2(S) <=> CH + H2 # Reaction 51 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH3 (+M) <=> CH4 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2440.0} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 536.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 3.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + CH4 <=> CH3 + H2 # Reaction 53 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.084e+04} +- equation: H + HCO (+M) <=> CH2O (+M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.0} + 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: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + HCO <=> H2 + CO # Reaction 55 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2O (+M) <=> CH2OH (+M) # Reaction 56 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6530.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3600.0} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH2O (+M) <=> CH3O (+M) # Reaction 57 + 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: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH2O <=> HCO + H2 # Reaction 58 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2742.0} +- equation: H + CH2OH (+M) <=> CH3OH (+M) # Reaction 59 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5080.0} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 86.0} + Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH2OH <=> H2 + CH2O # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2OH <=> OH + CH3 # Reaction 61 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.0} +- equation: H + CH2OH <=> CH2(S) + H2O # Reaction 62 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 610.0} +- equation: H + CH3O (+M) <=> CH3OH (+M) # Reaction 63 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.408e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 50.0} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: H + CH3O <=> H + CH2OH # Reaction 64 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} +- equation: H + CH3O <=> H2 + CH2O # Reaction 65 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H + CH3O <=> OH + CH3 # Reaction 66 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -110.0} +- equation: H + CH3O <=> CH2(S) + H2O # Reaction 67 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.0} +- equation: H + CH3OH <=> CH2OH + H2 # Reaction 68 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.0} +- equation: H + CH3OH <=> CH3O + H2 # Reaction 69 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.0} +- equation: H + C2H (+M) <=> C2H2 (+M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H2 (+M) <=> C2H3 (+M) # Reaction 71 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7220.0} + high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2400.0} + Troe: {A: 0.7507, T3: 98.5, T1: 1302.0, T2: 4167.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H3 (+M) <=> C2H4 (+M) # Reaction 72 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H3 <=> H2 + C2H2 # Reaction 73 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H + C2H4 (+M) <=> C2H5 (+M) # Reaction 74 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6970.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1820.0} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H4 <=> C2H3 + H2 # Reaction 75 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 1.224e+04} +- equation: H + C2H5 (+M) <=> C2H6 (+M) # Reaction 76 + 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: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C2H5 <=> H2 + C2H4 # Reaction 77 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: H + C2H6 <=> C2H5 + H2 # Reaction 78 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7530.0} +- equation: H + HCCO <=> CH2(S) + CO # Reaction 79 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: H + CH2CO <=> HCCO + H2 # Reaction 80 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8000.0} +- equation: H + CH2CO <=> CH3 + CO # Reaction 81 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3428.0} +- equation: H + HCCOH <=> H + CH2CO # Reaction 82 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: H2 + CO (+M) <=> CH2O (+M) # Reaction 83 + 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: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: OH + H2 <=> H + H2O # Reaction 84 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} +- equation: 2 OH (+M) <=> H2O2 (+M) # Reaction 85 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1700.0} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: 2 OH <=> O + H2O # Reaction 86 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2110.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 87 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -500.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 88 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 427.0} +- equation: OH + H2O2 <=> HO2 + H2O # Reaction 89 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 2.941e+04} +- equation: OH + C <=> H + CO # Reaction 90 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH <=> H + HCO # Reaction 91 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2 <=> H + CH2O # Reaction 92 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2 <=> CH + H2O # Reaction 93 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} +- equation: OH + CH2(S) <=> H + CH2O # Reaction 94 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH3 (+M) <=> CH3OH (+M) # Reaction 95 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.0} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1330.0} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: OH + CH3 <=> CH2 + H2O # Reaction 96 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.0} +- equation: OH + CH3 <=> CH2(S) + H2O # Reaction 97 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.0} +- equation: OH + CH4 <=> CH3 + H2O # Reaction 98 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3120.0} +- equation: OH + CO <=> H + CO2 # Reaction 99 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 70.0} +- equation: OH + HCO <=> H2O + CO # Reaction 100 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2O <=> HCO + H2O # Reaction 101 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -447.0} +- equation: OH + CH2OH <=> H2O + CH2O # Reaction 102 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + CH3O <=> H2O + CH2O # Reaction 103 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + CH3OH <=> CH2OH + H2O # Reaction 104 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -840.0} +- equation: OH + CH3OH <=> CH3O + H2O # Reaction 105 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.0} +- equation: OH + C2H <=> H + HCCO # Reaction 106 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH + C2H2 <=> H + CH2CO # Reaction 107 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1000.0} +- equation: OH + C2H2 <=> H + HCCOH # Reaction 108 + rate-constant: {A: 5.04e+05, b: 2.3, Ea: 1.35e+04} +- equation: OH + C2H2 <=> C2H + H2O # Reaction 109 + rate-constant: {A: 3.37e+07, b: 2.0, Ea: 1.4e+04} +- equation: OH + C2H2 <=> CH3 + CO # Reaction 110 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2000.0} +- equation: OH + C2H3 <=> H2O + C2H2 # Reaction 111 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH + C2H4 <=> C2H3 + H2O # Reaction 112 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2500.0} +- equation: OH + C2H6 <=> C2H5 + H2O # Reaction 113 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 870.0} +- equation: OH + CH2CO <=> HCCO + H2O # Reaction 114 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 115 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1630.0} +- equation: 2 HO2 <=> O2 + H2O2 # Reaction 116 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.2e+04} +- equation: HO2 + CH2 <=> OH + CH2O # Reaction 117 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + CH3 <=> O2 + CH4 # Reaction 118 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: HO2 + CH3 <=> OH + CH3O # Reaction 119 + rate-constant: {A: 3.78e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + CO <=> OH + CO2 # Reaction 120 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.36e+04} +- equation: HO2 + CH2O <=> HCO + H2O2 # Reaction 121 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.2e+04} +- equation: C + O2 <=> O + CO # Reaction 122 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} +- equation: C + CH2 <=> H + C2H # Reaction 123 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + CH3 <=> H + C2H2 # Reaction 124 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + O2 <=> O + HCO # Reaction 125 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2 <=> H + CH2 # Reaction 126 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3110.0} +- equation: CH + H2O <=> H + CH2O # Reaction 127 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.0} +- equation: CH + CH2 <=> H + C2H2 # Reaction 128 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH3 <=> H + C2H3 # Reaction 129 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CH4 <=> H + C2H4 # Reaction 130 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 131 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: CH + CO2 <=> HCO + CO # Reaction 132 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.5792e+04} +- equation: CH + CH2O <=> H + CH2CO # Reaction 133 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} +- equation: CH + HCCO <=> CO + C2H2 # Reaction 134 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + O2 => OH + H + CO # Reaction 135 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + H2 <=> H + CH3 # Reaction 136 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7230.0} +- equation: 2 CH2 <=> H2 + C2H2 # Reaction 137 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.1944e+04} +- equation: CH2 + CH3 <=> H + C2H4 # Reaction 138 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CH4 <=> 2 CH3 # Reaction 139 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} +- equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 140 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: CH2 + HCCO <=> C2H3 + CO # Reaction 141 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 142 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 600.0} +- equation: CH2(S) + AR <=> CH2 + AR # Reaction 143 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 600.0} +- equation: CH2(S) + O2 <=> H + OH + CO # Reaction 144 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + O2 <=> CO + H2O # Reaction 145 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + H2 <=> CH3 + H # Reaction 146 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + H2O (+M) <=> CH3OH (+M) # Reaction 147 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.0} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1145.0} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CH3 <=> H + C2H4 # Reaction 149 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -570.0} +- equation: CH2(S) + CH4 <=> 2 CH3 # Reaction 150 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -570.0} +- equation: CH2(S) + CO <=> CH2 + CO # Reaction 151 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 152 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2(S) + CO2 <=> CO + CH2O # Reaction 153 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S) + C2H6 <=> CH3 + C2H5 # Reaction 154 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -550.0} +- equation: CH3 + O2 <=> O + CH3O # Reaction 155 + rate-constant: {A: 3.56e+13, b: 0.0, Ea: 3.048e+04} +- equation: CH3 + O2 <=> OH + CH2O # Reaction 156 + rate-constant: {A: 2.31e+12, b: 0.0, Ea: 2.0315e+04} +- equation: CH3 + H2O2 <=> HO2 + CH4 # Reaction 157 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5180.0} +- equation: 2 CH3 (+M) <=> C2H6 (+M) # Reaction 158 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2762.0} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 654.0} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: 2 CH3 <=> H + C2H5 # Reaction 159 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.06e+04} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 160 + rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH2O <=> HCO + CH4 # Reaction 161 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.0} +- equation: CH3 + CH3OH <=> CH2OH + CH4 # Reaction 162 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.0} +- equation: CH3 + CH3OH <=> CH3O + CH4 # Reaction 163 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.0} +- equation: CH3 + C2H4 <=> C2H3 + CH4 # Reaction 164 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9200.0} +- equation: CH3 + C2H6 <=> C2H5 + CH4 # Reaction 165 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 1.045e+04} +- equation: HCO + H2O <=> H + CO + H2O # Reaction 166 + rate-constant: {A: 1.5e+18, b: -1.0, Ea: 1.7e+04} +- equation: HCO + M <=> H + CO + M # Reaction 167 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0} +- equation: HCO + O2 <=> HO2 + CO # Reaction 168 + rate-constant: {A: 1.345e+13, b: 0.0, Ea: 400.0} +- equation: CH2OH + O2 <=> HO2 + CH2O # Reaction 169 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 900.0} +- equation: CH3O + O2 <=> HO2 + CH2O # Reaction 170 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.0} +- equation: C2H + O2 <=> HCO + CO # Reaction 171 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.0} +- equation: C2H + H2 <=> H + C2H2 # Reaction 172 + rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1993.0} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.0} +- equation: C2H4 (+M) <=> H2 + C2H2 (+M) # Reaction 174 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 9.78e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.677e+04} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: C2H5 + O2 <=> HO2 + C2H4 # Reaction 175 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3875.0} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 176 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 854.0} +- equation: 2 HCCO <=> 2 CO + C2H2 # Reaction 177 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O + CH3 => H + H2 + CO # Reaction 178 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: O + C2H4 <=> H + CH2CHO # Reaction 179 + rate-constant: {A: 6.7e+06, b: 1.83, Ea: 220.0} +- equation: O + C2H5 <=> H + CH3CHO # Reaction 180 + rate-constant: {A: 1.096e+14, b: 0.0, Ea: 0.0} +- equation: OH + HO2 <=> O2 + H2O # Reaction 181 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 1.733e+04} +- equation: OH + CH3 => H2 + CH2O # Reaction 182 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1755.0} +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 183 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.0} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.0} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: CH2 + O2 => 2 H + CO2 # Reaction 184 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + O2 <=> O + CH2O # Reaction 185 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + CH2 => 2 H + C2H2 # Reaction 186 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.0989e+04} +- equation: CH2(S) + H2O => H2 + CH2O # Reaction 187 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -935.0} +- equation: C2H3 + O2 <=> O + CH2CHO # Reaction 188 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.0} +- equation: C2H3 + O2 <=> HO2 + C2H2 # Reaction 189 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -384.0} +- equation: O + CH3CHO <=> OH + CH2CHO # Reaction 190 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} +- equation: O + CH3CHO => OH + CH3 + CO # Reaction 191 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1808.0} +- equation: O2 + CH3CHO => HO2 + CH3 + CO # Reaction 192 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} +- equation: H + CH3CHO <=> CH2CHO + H2 # Reaction 193 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} +- equation: H + CH3CHO => CH3 + H2 + CO # Reaction 194 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2405.0} +- equation: OH + CH3CHO => CH3 + H2O + CO # Reaction 195 + rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1113.0} +- equation: HO2 + CH3CHO => CH3 + H2O2 + CO # Reaction 196 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1923e+04} +- equation: CH3 + CH3CHO => CH3 + CH4 + CO # Reaction 197 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.0} +- equation: H + CH2CO (+M) <=> CH2CHO (+M) # Reaction 198 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3854.0} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1755.0} + Troe: {A: 0.465, T3: 201.0, T1: 1773.0, T2: 5333.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + CH2CHO => H + CH2 + CO2 # Reaction 199 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} +- equation: O2 + CH2CHO => OH + CO + CH2O # Reaction 200 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: O2 + CH2CHO => OH + 2 HCO # Reaction 201 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: H + CH2CHO <=> CH3 + HCO # Reaction 202 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: H + CH2CHO <=> CH2CO + H2 # Reaction 203 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2CHO <=> H2O + CH2CO # Reaction 204 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: OH + CH2CHO <=> HCO + CH2OH # Reaction 205 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + C2H5 (+M) <=> C3H8 (+M) # Reaction 206 + type: falloff + low-P-rate-constant: {A: 2.71e+74, b: -16.82, Ea: 1.3065e+04} + high-P-rate-constant: {A: 9.43e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.1527, T3: 291.0, T1: 2742.0, T2: 7748.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + C3H8 <=> OH + C3H7 # Reaction 207 + rate-constant: {A: 1.93e+05, b: 2.68, Ea: 3716.0} +- equation: H + C3H8 <=> C3H7 + H2 # Reaction 208 + rate-constant: {A: 1.32e+06, b: 2.54, Ea: 6756.0} +- equation: OH + C3H8 <=> C3H7 + H2O # Reaction 209 + rate-constant: {A: 3.16e+07, b: 1.8, Ea: 934.0} +- equation: C3H7 + H2O2 <=> HO2 + C3H8 # Reaction 210 + rate-constant: {A: 378.0, b: 2.72, Ea: 1500.0} +- equation: CH3 + C3H8 <=> C3H7 + CH4 # Reaction 211 + rate-constant: {A: 0.903, b: 3.65, Ea: 7154.0} +- equation: CH3 + C2H4 (+M) <=> C3H7 (+M) # Reaction 212 + type: falloff + low-P-rate-constant: {A: 3.0e+63, b: -14.6, Ea: 1.817e+04} + high-P-rate-constant: {A: 2.55e+06, b: 1.6, Ea: 5700.0} + Troe: {A: 0.1894, T3: 277.0, T1: 8748.0, T2: 7891.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: O + C3H7 <=> C2H5 + CH2O # Reaction 213 + rate-constant: {A: 9.64e+13, b: 0.0, Ea: 0.0} +- equation: H + C3H7 (+M) <=> C3H8 (+M) # Reaction 214 + type: falloff + low-P-rate-constant: {A: 4.42e+61, b: -13.545, Ea: 1.1357e+04} + high-P-rate-constant: {A: 3.613e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.315, T3: 369.0, T1: 3285.0, T2: 6667.0} + efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, + AR: 0.7} +- equation: H + C3H7 <=> CH3 + C2H5 # Reaction 215 + rate-constant: {A: 4.06e+06, b: 2.19, Ea: 890.0} +- equation: OH + C3H7 <=> C2H5 + CH2OH # Reaction 216 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + C3H7 <=> O2 + C3H8 # Reaction 217 + rate-constant: {A: 2.55e+10, b: 0.255, Ea: -943.0} +- equation: HO2 + C3H7 => OH + C2H5 + CH2O # Reaction 218 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + C3H7 <=> 2 C2H5 # Reaction 219 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/blockMeshDict b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/blockMeshDict rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/blockMeshDict diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/controlDict b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/controlDict rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/controlDict diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/decomposeParDict b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/decomposeParDict similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/decomposeParDict rename to examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/decomposeParDict diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/fvSchemes b/examples/dfLowMachFoam/notorch/twoD_SandiaD_EDC_Trans/system/fvSchemes similarity index 100% rename from examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/system/fvSchemes rename to 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examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/H.gz diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/H2.gz b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/H2.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/H2.gz rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/H2.gz diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/H2O.gz b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/H2O.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/H2O.gz rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/H2O.gz diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/HCO.gz b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/HCO.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/HCO.gz rename to 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diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/U.gz b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/U.gz rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/U.gz diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/p.gz b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/p.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/0/p.gz rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/0/p.gz diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/Allclean b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/Allclean similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/Allclean rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/Allclean diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/Allrun b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/Allrun similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/Allrun rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/Allrun diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/CanteraTorchProperties old mode 100755 new mode 100644 similarity index 91% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/CanteraTorchProperties index bb2b198c3..94e12c115 --- a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel ""; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/combustionProperties similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/combustionProperties diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/turbulenceProperties similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/turbulenceProperties rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/drm19.yaml b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/drm19.yaml new file mode 100755 index 000000000..f278b6b84 --- /dev/null +++ b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/drm19.yaml @@ -0,0 +1,608 @@ +description: |- + !<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> 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/cvodeIntegrator/system/blockMeshDict b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/blockMeshDict rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/blockMeshDict diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/controlDict b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/controlDict rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/controlDict diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/decomposeParDict b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/decomposeParDict similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/decomposeParDict rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/decomposeParDict diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/funkySetFieldsDict b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/funkySetFieldsDict similarity index 100% rename from examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/system/funkySetFieldsDict rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/funkySetFieldsDict diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/fvSchemes b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/fvSchemes similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/fvSchemes rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/fvSchemes diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/fvSolution b/examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/fvSolution similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/system/fvSolution rename to examples/dfLowMachFoam/notorch/twoD_reactingTGV/CH4/system/fvSolution diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/CH4 b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/CH4 similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/CH4 rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/CH4 diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/CO b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/CO similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/CO rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/CO diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/CO2 b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/CO2 similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/CO2 rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/CO2 diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/H2O b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/H2O similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/H2O rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/H2O diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/N2 b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/N2 similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/N2 rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/N2 diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/O2 b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/O2 similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/O2 rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/O2 diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/T b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/T similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/T rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/T diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/U.gz b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/U.gz rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/U.gz diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/p b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/p similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/p rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/p diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/0/x b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/x similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/0/x rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/0/x diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/2s_CH4_BFER_N2.yaml b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/2s_CH4_BFER_N2.yaml similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/2s_CH4_BFER_N2.yaml rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/2s_CH4_BFER_N2.yaml diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/Allclean b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/Allclean similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/Allclean rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/Allclean diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/Allrun b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/Allrun similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/Allrun rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/Allrun diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/CanteraTorchProperties similarity index 89% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/CanteraTorchProperties index 6e3d81cf8..591af4127 100644 --- a/examples/dfLowMachFoam/twoD_supercirticalTGV/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/CanteraTorchProperties @@ -34,10 +34,6 @@ splittingStrategy off; TorchSettings { torch off; - GPU off; - log off; - torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; - coresPerNode 4; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/combustionProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/combustionProperties diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/thermophysicalProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/turbulenceProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/C2H4/pytorchIntegrator/constant/turbulenceProperties rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/system/blockMeshDict b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/system/blockMeshDict rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/blockMeshDict diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/system/controlDict b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/system/controlDict rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/controlDict diff --git a/examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/system/decomposeParDict b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/decomposeParDict old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/oneD_freelyPropagation/H2/pytorchIntegrator/system/decomposeParDict rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/decomposeParDict diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/system/funkySetFieldsDict b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/funkySetFieldsDict similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/system/funkySetFieldsDict rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/funkySetFieldsDict diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/H2/pytorchIntegrator/system/fvSchemes b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/fvSchemes old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/H2/pytorchIntegrator/system/fvSchemes rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/fvSchemes diff --git a/examples/dfLowMachFoam/twoD_supercirticalTGV/system/fvSolution b/examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/fvSolution similarity index 100% rename from examples/dfLowMachFoam/twoD_supercirticalTGV/system/fvSolution rename to examples/dfLowMachFoam/notorch/twoD_supercirticalTGV/system/fvSolution diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/CH4.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/CH4.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/CH4.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/CH4.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/CO2.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/CO2.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/CO2.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/CO2.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/H2O.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/H2O.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/H2O.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/H2O.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/N2.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/N2.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/N2.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/N2.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/O2.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/O2.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/O2.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/O2.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/T.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/T.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/T.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/T.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/U.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/U.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/U.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/U.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/Ydefault.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/Ydefault.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/Ydefault.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/Ydefault.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/alphat.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/alphat.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/alphat.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/alphat.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/nut.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/nut.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/nut.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/nut.gz diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/p.gz b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/p.gz similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/0/p.gz rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/0/p.gz diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/Allclean b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/Allclean similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/Allclean rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/Allclean diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/Allrun b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/Allrun similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/Allrun rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/Allrun diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/CanteraTorchProperties similarity index 89% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/CanteraTorchProperties index afbfa61e2..94e12c115 100755 --- a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/CanteraTorchProperties @@ -33,11 +33,7 @@ splittingStrategy off; TorchSettings { - torch off;//on; - GPU on; - log on; - torchModel ""; - coresPerNode 4; + torch off; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/combustionProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/combustionProperties diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/turbulenceProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/constant/turbulenceProperties rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/drm19.yaml b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/drm19.yaml new file mode 100755 index 000000000..f278b6b84 --- /dev/null +++ b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/drm19.yaml @@ -0,0 +1,608 @@ +description: |- + !<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> 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_temporally_evolving_jet/C2H4/pytorchIntegrator/system/blockMeshDict b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/blockMeshDict rename to examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/system/blockMeshDict diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/controlDict b/examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/CH4/system/controlDict similarity 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b/examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/ES80_H2-7-16.yaml @@ -0,0 +1,205 @@ +generator: ctml2yaml +cantera-version: 2.6.0 +date: Wed, 08 Jun 2022 13:32:25 +0800 +input-files: [ES80_H2-8-16.xml] + +phases: +- name: gas + elements: [O, H, N] + species: [H, O, H2O, OH, O2, H2, N2] + thermo: ideal-gas + transport: mixture-averaged + kinetics: gas + reactions: all + state: {T: 300.0 K, P: 1.01325e+05 Pa} + +species: +- name: H + composition: {H: 1.0} + note: L7/88 + 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 + well-depth: 145.0 + diameter: 2.05 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 0.0 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 +- name: O + composition: {O: 1.0} + note: L1/90 + 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 + well-depth: 80.0 + diameter: 2.75 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 0.0 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 +- name: H2O + composition: {H: 2.0, O: 1.0} + note: L8/89 + 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 + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + polarizability: 0.0 + rotational-relaxation: 4.0 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 +- name: OH + composition: {H: 1.0, O: 1.0} + note: S9/01 + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + 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] + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + dipole: 0.0 + polarizability: 0.0 + rotational-relaxation: 0.0 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 +- name: O2 + composition: {O: 2.0} + note: TPIS89 + 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 + well-depth: 107.4 + diameter: 3.458 + dipole: 0.0 + polarizability: 1.6 + rotational-relaxation: 3.8 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 +- name: H2 + composition: {H: 2.0} + note: TPIS78 + 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 + well-depth: 38.0 + diameter: 2.92 + dipole: 0.0 + polarizability: 0.79 + rotational-relaxation: 280.0 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 +- name: N2 + composition: {N: 2.0} + note: '121286' + 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 + well-depth: 97.53 + diameter: 3.621 + dipole: 0.0 + polarizability: 1.76 + rotational-relaxation: 4.0 + dispersion-coefficient: 0.0 + quadrupole-polarizability: 0.0 + +reactions: +- equation: H2 + M => 2 H + M + type: three-body + rate-constant: {A: 5.5e+15, b: -1.0, Ea: 1.033e+05 cal/mol} +- equation: 2 H + M => H2 + M + type: three-body + rate-constant: {A: 1.8e+12, b: -1.0, Ea: 0.0 cal/mol} +- equation: O2 + M => 2 O + M + type: three-body + rate-constant: {A: 7.2e+15, b: -1.0, Ea: 1.1791e+05 cal/mol} +- equation: 2 O + M => O2 + M + type: three-body + rate-constant: {A: 4.0e+11, b: -1.0, Ea: 0.0 cal/mol} +- equation: H2O + M => OH + H + M + type: three-body + rate-constant: {A: 5.2e+18, b: -1.5, Ea: 1.18e+05 cal/mol} +- equation: OH + H + M => H2O + M + type: three-body + rate-constant: {A: 4.4e+14, b: -1.5, Ea: 0.0 cal/mol} +- equation: OH + M => O + H + M + type: three-body + rate-constant: {A: 8.5e+15, b: -1.0, Ea: 1.01e+05 cal/mol} +- equation: O + H + M => OH + M + type: three-body + rate-constant: {A: 7.1e+12, b: -1.0, Ea: 0.0 cal/mol} +- equation: H2O + O => 2 OH + rate-constant: {A: 5.8e+10, b: 0.0, Ea: 1.8e+04 cal/mol} +- equation: 2 OH => H2O + O + rate-constant: {A: 5.3e+09, b: 0.0, Ea: 1000.0 cal/mol} +- equation: H2O + H => OH + H2 + rate-constant: {A: 8.4e+10, b: 0.0, Ea: 2.01e+04 cal/mol} +- equation: OH + H2 => H2O + H + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 5166.0 cal/mol} +- equation: O2 + H => OH + O + rate-constant: {A: 2.2e+11, b: 0.0, Ea: 1.68e+04 cal/mol} +- equation: OH + O => O2 + H + rate-constant: {A: 1.5e+10, b: 0.0, Ea: 0.0 cal/mol} +- equation: H2 + O => OH + H + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.11e+04 cal/mol} +- equation: OH + H => H2 + O + rate-constant: {A: 3.0e+10, b: 0.0, Ea: 8800.0 cal/mol} diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/CanteraTorchProperties similarity index 87% rename from examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/CanteraTorchProperties index 2b6e27ade..f2e0b7434 100644 --- a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/CanteraTorchProperties +++ b/examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/CanteraTorchProperties @@ -33,11 +33,7 @@ splittingStrategy off; TorchSettings { - torch off; - GPU off; - log off; - torchModel "HE04_Hydrogen_ESH2_GMS_sub_20221101"; - coresPerNode 4; + torch off; } loadbalancing diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/H2/pytorchIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/combustionProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/H2/pytorchIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/combustionProperties diff --git a/examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/threeD_reactingTGV/H2/cvodeIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/H2/pytorchIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/notorch/twoD_tripleFlame/H2/constant/turbulenceProperties old mode 100755 new mode 100644 similarity index 100% rename from examples/dfLowMachFoam/twoD_HIT_flame/H2/pytorchIntegrator/constant/turbulenceProperties 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a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/constant/CanteraTorchProperties b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/CanteraTorchProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/constant/CanteraTorchProperties rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/CanteraTorchProperties diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/combustionProperties b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/combustionProperties old mode 100644 new mode 100755 similarity index 100% rename from examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/combustionProperties rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/combustionProperties diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/constant/thermophysicalProperties b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/thermophysicalProperties similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/constant/thermophysicalProperties rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/thermophysicalProperties diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/turbulenceProperties b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/turbulenceProperties old mode 100644 new mode 100755 similarity index 100% rename from examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/constant/turbulenceProperties rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/constant/turbulenceProperties diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/inference.py b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/inference.py similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/inference.py rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/inference.py diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/blockMeshDict b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/blockMeshDict similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/blockMeshDict rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/blockMeshDict diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/controlDict b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/controlDict similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/controlDict rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/controlDict diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/decomposeParDict b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/decomposeParDict similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/decomposeParDict rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/decomposeParDict diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/fvSchemes b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/fvSchemes similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/fvSchemes rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/fvSchemes diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/fvSolution b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/fvSolution similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/CH4/cvodeIntegrator/system/fvSolution rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/fvSolution diff --git a/examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/setFieldsDict b/examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/setFieldsDict similarity index 100% rename from examples/dfLowMachFoam/twoD_temporally_evolving_jet/C2H4/pytorchIntegrator/system/setFieldsDict rename to examples/dfLowMachFoam/pytorch/twoD_temporally_evolving_jet/C2H4/system/setFieldsDict diff --git a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/drm19.yaml b/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/drm19.yaml deleted file mode 120000 index 6aed11e7f..000000000 --- a/examples/dfLowMachFoam/twoD_HIT_flame/CH4/cvodeIntegrator/drm19.yaml +++ /dev/null @@ -1 +0,0 @@ -../../../../../mechanisms/CH4/drm19.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml b/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml deleted file mode 120000 index 7bcdfe228..000000000 --- a/examples/dfLowMachFoam/twoD_SandiaD_EDC_Trans/gri30.yaml +++ /dev/null @@ -1 +0,0 @@ -../../../mechanisms/CH4/gri30.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/drm19.yaml b/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/drm19.yaml deleted file mode 120000 index 6aed11e7f..000000000 --- a/examples/dfLowMachFoam/twoD_reactingTGV/CH4/cvodeIntegrator/drm19.yaml +++ /dev/null @@ -1 +0,0 @@ -../../../../../mechanisms/CH4/drm19.yaml \ No newline at end of file diff --git a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/ES80_H2-7-16.yaml b/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/ES80_H2-7-16.yaml deleted file mode 120000 index 0600efea5..000000000 --- a/examples/dfLowMachFoam/twoD_tripleFlame/H2/cvodeIntegrator/ES80_H2-7-16.yaml +++ /dev/null @@ -1 +0,0 @@ -../../../../../mechanisms/H2/ES80_H2-7-16.yaml \ No newline at end of file