modify install procedure & modify settings in CanteraTorchProperties

.gitignore

@@ -66,3 +66,4 @@ polyMesh/
 thirdParty
 libtorch*.zip*
 .DS_Store
+__pycache__/

applications/solvers/df0DFoam/EEqn.H

@@ -1,5 +1,9 @@
 {
     volScalarField& he = thermo.he();
     if (constProp == "volume") he[0] = u0 + p[0]/rho[0];
+    start = std::clock();
     chemistry.correctThermo();
+    end = std::clock();
+    time_monitor_corrThermo += double(end - start) / double(CLOCKS_PER_SEC);
+
 }

applications/solvers/df0DFoam/Make/options

@@ -13,6 +13,7 @@ EXE_INC = -std=c++14 \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude \
     -I$(LIB_SRC)/sampling/lnInclude \
+    -I$(LIB_SRC)/Pstream/mpi \
     -I$(LIB_SRC)/dynamicFvMesh/lnInclude \
     -I$(DF_SRC)/CanteraMixture/lnInclude \
     -I$(DF_SRC)/dfChemistryModel/lnInclude \

applications/solvers/df0DFoam/YEqn.H

@@ -10,10 +10,20 @@ tmp<fv::convectionScheme<scalar>> mvConvection
 );
 
 {
-    chemistry.solve(mesh.time().deltaTValue());
+    {
+        std::chrono::steady_clock::time_point start = std::chrono::steady_clock::now();
+        chemistry.solve(mesh.time().deltaTValue());
+        label flag_mpi_init;    
+        MPI_Initialized(&flag_mpi_init);
+        if(flag_mpi_init) MPI_Barrier(PstreamGlobals::MPI_COMM_FOAM);
+        std::chrono::steady_clock::time_point stop = std::chrono::steady_clock::now();
+        std::chrono::duration<double> processingTime = std::chrono::duration_cast<std::chrono::duration<double>>(stop - start);
+        time_monitor_chem += processingTime.count();
+    }
 
     volScalarField Yt(0.0*Y[0]);
 
+    start = std::clock();
     forAll(Y, i)
     {
         if (i != inertIndex)
@@ -43,4 +53,7 @@ tmp<fv::convectionScheme<scalar>> mvConvection
 
     Y[inertIndex] = scalar(1) - Yt;
     Y[inertIndex].max(0.0);
+
+    end = std::clock();
+    time_monitor_Y += double(end - start) / double(CLOCKS_PER_SEC);
 }

applications/solvers/df0DFoam/createFields.H

@@ -116,4 +116,6 @@ if
 }
 
 volScalarField& he = thermo.he();
-scalar u0 = he[0] - p[0]/rho[0];
+scalar u0 = he[0] - p[0]/rho[0];
+
+const Switch log_ = CanteraTorchProperties.subDict("TorchSettings").lookupOrDefault("log", false);

applications/solvers/df0DFoam/df0DFoam.C

@@ -50,6 +50,7 @@ Description
 //#include "fvOptions.H"
 #include "localEulerDdtScheme.H"
 #include "fvcSmooth.H"
+#include "PstreamGlobals.H"
 
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
@@ -73,6 +74,11 @@ int main(int argc, char *argv[])
     #include "createFields.H"
     #include "createFieldRefs.H"
     #include "createRhoUfIfPresent.H"
+
+    double time_monitor_chem=0;
+    double time_monitor_Y=0;
+    double time_monitor_corrThermo=0;
+    clock_t start, end;
 
     turbulence->validate();
 
@@ -107,9 +113,29 @@ int main(int argc, char *argv[])
 
         runTime.write();
 
+        Info<< "========Time Spent in diffenet parts========"<< endl;
+        Info<< "Chemical sources           = " << time_monitor_chem << " s" << endl;
+        Info<< "Species Equations          = " << time_monitor_Y << " s" << endl;
+        Info<< "thermo & Trans Properties  = " << time_monitor_corrThermo << " s" << endl;
+        Info<< "============================================"<<nl<< endl;
+
         Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
-            << "  ClockTime = " << runTime.elapsedClockTime() << " s"
-            << nl << endl;
+            << "  ClockTime = " << runTime.elapsedClockTime() << " s"<<endl;
+        #ifdef USE_PYTORCH
+        if (log_)
+        {
+            Info<< "    allsolveTime = " << chemistry.time_allsolve() << " s"
+            << "    submasterTime = " << chemistry.time_submaster() << " s" << nl
+            << "    sendProblemTime = " << chemistry.time_sendProblem() << " s"
+            << "    recvProblemTime = " << chemistry.time_RecvProblem() << " s"
+            << "    sendRecvSolutionTime = " << chemistry.time_sendRecvSolution() << " s" << nl
+            << "    getDNNinputsTime = " << chemistry.time_getDNNinputs() << " s"
+            << "    DNNinferenceTime = " << chemistry.time_DNNinference() << " s"
+            << "    updateSolutionBufferTime = " << chemistry.time_updateSolutionBuffer() << " s" << nl
+            << "    vec2ndarrayTime = " << chemistry.time_vec2ndarray() << " s"
+            << "    pythonTime = " << chemistry.time_python() << " s"<< nl << endl;
+        }
+        #endif
     }
 
     Info<< "End\n" << endl;

applications/solvers/dfLowMachFoam/createFields.H

@@ -144,4 +144,5 @@ IOdictionary CanteraTorchProperties
         IOobject::NO_WRITE
     )
 );
-const Switch splitting = CanteraTorchProperties.lookupOrDefault("splittingStrategy", false);
+const Switch splitting = CanteraTorchProperties.lookupOrDefault("splittingStrategy", false);
+const Switch log_ = CanteraTorchProperties.subDict("TorchSettings").lookupOrDefault("log", false);

applications/solvers/dfLowMachFoam/dfLowMachFoam.C

@@ -188,16 +188,20 @@ int main(int argc, char *argv[])
 
         runTime.write();
 
-        Info<< "MonitorTime_chem = " << time_monitor_chem << " s" << nl << endl;
-        Info<< "MonitorTime_Y = " << time_monitor_Y << " s" << nl << endl;
-        Info<< "MonitorTime_flow = " << time_monitor_flow << " s" << nl << endl;
-        Info<< "MonitorTime_E = " << time_monitor_E << " s" << nl << endl;
-        Info<< "MonitorTime_corrThermo = " << time_monitor_corrThermo << " s" << nl << endl;
+        Info<< "========Time Spent in diffenet parts========"<< endl;
+        Info<< "Chemical sources           = " << time_monitor_chem << " s" << endl;
+        Info<< "Species Equations          = " << time_monitor_Y << " s" << endl;
+        Info<< "U & p Equations            = " << time_monitor_flow << " s" << endl;
+        Info<< "Energy Equations           = " << time_monitor_E << " s" << endl;
+        Info<< "thermo & Trans Properties  = " << time_monitor_corrThermo << " s" << endl;
+        Info<< "============================================"<<nl<< endl;
 
         Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
-            << "  ClockTime = " << runTime.elapsedClockTime() << " s"
+            << "  ClockTime = " << runTime.elapsedClockTime() << " s" << endl
         #ifdef USE_PYTORCH
-            << "    allsolveTime = " << chemistry->time_allsolve() << " s"
+        if (log_)
+        {
+            Info<< "    allsolveTime = " << chemistry->time_allsolve() << " s"
             << "    submasterTime = " << chemistry->time_submaster() << " s" << nl
             << "    sendProblemTime = " << chemistry->time_sendProblem() << " s"
             << "    recvProblemTime = " << chemistry->time_RecvProblem() << " s"
@@ -206,9 +210,9 @@ int main(int argc, char *argv[])
             << "    DNNinferenceTime = " << chemistry->time_DNNinference() << " s"
             << "    updateSolutionBufferTime = " << chemistry->time_updateSolutionBuffer() << " s" << nl
             << "    vec2ndarrayTime = " << chemistry->time_vec2ndarray() << " s"
-            << "    pythonTime = " << chemistry->time_python() << " s"
+            << "    pythonTime = " << chemistry->time_python() << " s"<< nl << endl;
+        }
         #endif
-            << nl << endl;
     }
 
     Info<< "End\n" << endl;

configure.sh

@@ -0,0 +1,177 @@
+#!/bin/sh
+
+
+unset USE_LIBTORCH
+unset USE_PYTORCH
+unset LIBTORCH_DIR
+unset LIBCANTERA_DIR
+unset PYTORCH_INC
+unset PYTORCH_LIB
+
+print_usage() {
+    echo "Usage: . install.sh --libtorch_no (default) | --libtorch_dir _path_to_libtorch | --libtorch_autodownload | --use_pytorch | --libcantera_dir _path_to_libcantera"
+}
+
+# default
+LIBTORCH_AUTO=false
+USE_LIBTORCH=false
+USE_PYTORCH=false
+
+while test $# -gt 0; do
+    case "$1" in
+        -h|--help)
+            print_usage
+            return
+            ;;
+        --libtorch_dir)
+            shift
+            if test $# -gt 0; then
+                LIBTORCH_DIR=$1
+                USE_LIBTORCH=true
+            else
+                print_usage
+            return
+            fi
+            shift
+            ;;
+        --libtorch_autodownload)
+            USE_LIBTORCH=true
+            LIBTORCH_AUTO=true
+            LIBTORCH_DIR="$PWD/thirdParty/libtorch"
+            shift
+            ;;
+        --libtorch_no)
+            shift
+            USE_LIBTORCH=false
+            shift
+            ;;
+        --use_pytorch)
+            shift
+            USE_PYTORCH=true
+            shift
+            ;;
+        --libcantera_dir)
+            shift
+            if test $# -gt 0; then
+                LIBCANTERA_DIR=$1
+            else
+                print_usage
+            return
+            fi
+            shift
+            ;;
+        -h|--help)
+            shift
+            print_usage
+            shift
+            ;;
+        *)
+            echo "$1 is not a recognized flag!"
+            print_usage
+            return
+            ;;
+    esac
+done
+
+
+
+# if LIBCANTERA_DIR empty and CONDA_PREFIX empty
+if [ -z "$LIBCANTERA_DIR" ] && [ -z "$CONDA_PREFIX" ]; then
+    echo "ERROR! either offer libcantera dir or ensure in the conda enviorment including libcantera-devel!"
+    return
+fi
+
+
+# if LIBCANTERA_DIR not empty and CONDA_PREFIX not empty
+# --libcantera_dir _path_to_libcantera has a higher priority than the path from conda enviornment
+if [ ! -z "$LIBCANTERA_DIR" ] && [ ! -z "$CONDA_PREFIX" ]; then
+    echo "duplicate libcantera dir from args and from conda!"
+    echo "from args: "$LIBCANTERA_DIR
+    echo "from args: "$CONDA_PREFIX
+    echo "we are going to use the dir from args: "$LIBCANTERA_DIR
+fi
+
+
+# if LIBCANTERA_DIR empty and CONDA_PREFIX not empty
+if [ -z "$LIBCANTERA_DIR" ] && [ ! -z "$CONDA_PREFIX" ]; then
+    LIBCANTERA_DIR=$CONDA_PREFIX
+fi
+
+
+# if LIBCANTERA_DIR not empty and CONDA_PREFIX empty
+# just use LIBCANTERA_DIR
+
+
+if [ $USE_LIBTORCH = true ] && [ $USE_PYTORCH = true ]; then
+    echo "ERROR! either use libtorch or pytorch!"
+    return
+fi
+
+
+if [ $LIBTORCH_AUTO = true ]; then
+    if [ -d "thirdParty/libtorch" ]; then
+        echo "libtorch already exist."
+    else
+        if [ -e libtorch-cxx11-abi-shared-with-deps-1.11.0+cpu.zip ]
+        then
+            echo "libtorch.zip exist."
+        else
+            wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.11.0%2Bcpu.zip
+        fi
+        unzip libtorch-cxx11-abi-shared-with-deps-1.11.0+cpu.zip -d thirdParty
+    fi
+fi
+
+
+if [ $USE_PYTORCH = true ]; then
+    PYTORCH_INC=`python3 -m pybind11 --includes`
+    if [ -z "$PYTORCH_INC" ]; then
+        return
+    fi
+    PYTORCH_LIB=`python3 -c "from distutils import sysconfig; \
+    import os.path as op; v = sysconfig.get_config_vars(); \
+    fpaths = [op.join(v[pv], v['LDLIBRARY']) for pv in ('LIBDIR', 'LIBPL')]; \
+    print(list(filter(op.exists, fpaths))[0])" | xargs dirname`
+fi
+
+
+
+echo "setup for deepflame bashrc:"
+echo LIBCANTERA_DIR=$LIBCANTERA_DIR
+if [ $USE_LIBTORCH = true ]; then
+    echo LIBTORCH_DIR=$LIBTORCH_DIR
+    echo PYTORCH_INC=""
+    echo PYTORCH_LIB=""
+fi
+if [ $USE_PYTORCH = true ]; then
+    echo PYTORCH_INC=$PYTORCH_INC
+    echo PYTORCH_LIB=$PYTORCH_LIB
+    echo LIBTORCH_DIR=""
+fi
+
+cp bashrc.in bashrc
+sed -i "s#pwd#$PWD#g" ./bashrc
+sed -i "s#LIBTORCH_DIR#$LIBTORCH_DIR#g" ./bashrc
+sed -i "s#PYTORCH_INC#$PYTORCH_INC#g" ./bashrc
+sed -i "s#PYTORCH_LIB#$PYTORCH_LIB#g" ./bashrc
+sed -i "s#LIBCANTERA_DIR#$LIBCANTERA_DIR#g" ./bashrc
+
+
+
+
+if [ -d "src_orig" ]; then
+    echo "src_orig exist."
+else
+    mkdir -p src_orig/TurbulenceModels
+    mkdir -p src_orig/thermophysicalModels
+    mkdir -p src_orig/lagrangian
+    mkdir -p src_orig/regionModels
+    mkdir -p src_orig/functionObjects
+    cp -r $FOAM_SRC/TurbulenceModels/compressible src_orig/TurbulenceModels
+    cp -r $FOAM_SRC/thermophysicalModels/basic src_orig/thermophysicalModels
+    cp -r $FOAM_SRC/thermophysicalModels/thermophysicalProperties src_orig/thermophysicalModels
+    cp -r $FOAM_SRC/lagrangian/intermediate src_orig/lagrangian
+    cp -r $FOAM_SRC/lagrangian/turbulence src_orig/lagrangian
+    cp -r $FOAM_SRC/regionModels/surfaceFilmModels src_orig/regionModels
+    cp -r $FOAM_SRC/functionObjects/field src_orig/functionObjects
+fi

examples/df0DFoam/zeroD_cubicReactor/H2/pytorchIntegrator/constant/CanteraTorchProperties

@@ -25,34 +25,21 @@ odeCoeffs
     "absTol"   1e-24;
 }
 inertSpecie        "N2";
-
 zeroDReactor
 {
     constantProperty "pressure";//cvorcp "UV";
 }
 
-torch on;
-GPU on;
-torchModel1 "ESH2-sub1.pt"; 
-torchModel2 "ESH2-sub2.pt"; 
-torchModel3 "ESH2-sub3.pt"; 
-
-torchParameters1  
+TorchSettings
 {
-    Tact 700  ;
-    Qdotact  3e7;
+    torch off;
+    GPU   off;
+    log  on;
+    torchModel1 "ESH2-sub1.pt"; 
+    torchModel2 "ESH2-sub2.pt"; 
+    torchModel3 "ESH2-sub3.pt"; 
     coresPerGPU 4;
 }
-torchParameters2
-{
-    Tact 2000;
-    Qdotact  3e7;
-}
-torchParameters3
-{
-    Tact 2000;
-    Qdotact  7e8;
-}
 loadbalancing
 {
         active  false;