From 55bb185ef32ed0c38939e55d0fdda39edf1120f0 Mon Sep 17 00:00:00 2001
From: Thomas Lichtenegger <thomas.lichtenegger@jku.at>
Date: Tue, 27 Jun 2017 10:00:43 +0200
Subject: [PATCH 1/6] Cleaning up chemistry models.

---
 .../chemistryModel/noChemistry/noChemistry.C  | 62 +++++--------------
 .../chemistryModel/noChemistry/noChemistry.H  |  9 ---
 .../chemistryModel/species/species.C          |  9 +--
 .../chemistryModel/species/species.H          |  5 --
 4 files changed, 17 insertions(+), 68 deletions(-)

diff --git a/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.C b/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.C
index 5580e3c4..72ebcb35 100644
--- a/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.C
+++ b/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.C
@@ -59,84 +59,50 @@ noChemistry::~noChemistry()
 void noChemistry::execute()
 {}
 
-void noChemistry::tryout(const label i)
-{
-    mi_.set
-            (
-                i,
-                new volScalarField
-                (
-                    IOobject
-                    (
-                        "empty1",
-                        particleCloud_.mesh().time().timeName(),
-                        particleCloud_.mesh(),
-                        IOobject::NO_READ,
-                        IOobject::NO_WRITE
-                     ),
-                     particleCloud_.mesh(),
-                     dimensionedScalar("zero",dimless,0.0)
-                )
-            );
-}
 
 tmp<volScalarField> noChemistry ::Smi(const label i) const
 {
-    return tmp<volScalarField> (mi_[i]);
-}
-
-  /*  tmp<volScalarField> mi_[i]
+  tmp<volScalarField> smi
     (
         new volScalarField
         (
             IOobject
             (
-                "empty1",
+                "dummy",
                 particleCloud_.mesh().time().timeName(),
                 particleCloud_.mesh(),
                 IOobject::NO_READ,
                 IOobject::NO_WRITE
-             ),
-             particleCloud_.mesh(),
-             dimensionedScalar
-             (
-              "zero",
-              dimMass/dimTime,//dimensionSet(0,2,-1,0,0,0,0),
-              0.0
-             )
-        )
+            ),
+            particleCloud_.mesh(),
+            dimensionedScalar("zero",dimMass/(dimVol*dimTime),0.0)
+         )
     );
 
-    return mi_[i];
-}*/
+    return smi;
+}
 
 tmp<volScalarField> noChemistry::Sm() const
 {
-    tmp<volScalarField> sm_
+    tmp<volScalarField> sm
     (
         new volScalarField
         (
             IOobject
             (
-                "empty2",
+                "dummy",
                 particleCloud_.mesh().time().timeName(),
                 particleCloud_.mesh(),
                 IOobject::NO_READ,
                 IOobject::NO_WRITE
-             ),
-             particleCloud_.mesh(),
-             dimensionedScalar("zero",dimless,0.0)
+            ),
+            particleCloud_.mesh(),
+            dimensionedScalar("zero",dimMass/(dimVol*dimTime), 0.0)
         )
     );
 
-    return sm_;
+    return sm;
 }
-
-
-/*tmp<Foam::fvScalarMatrix> noChemistry::Smi(const label i) const
-tmp<Foam::fvScalarMatrix> noChemistry::Sm() const*/
-
-
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
 } // End namespace Foam
diff --git a/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.H b/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.H
index 6a98eaa5..861ad90e 100644
--- a/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.H
+++ b/src/lagrangian/cfdemParticle/subModels/chemistryModel/noChemistry/noChemistry.H
@@ -41,9 +41,6 @@ class noChemistry
 :
     public chemistryModel
 {
-private:
-    PtrList<volScalarField> mi_;
-
 public:
 
     //- Runtime type information
@@ -68,12 +65,6 @@ public:
 
     void execute();
 
-//    tmp<fvScalarMatrix> Smi(const label i) const;
-
-//    tmp<fvScalarMatrix> Sm() const;
-
-    virtual void tryout(const label i);
-
     tmp<volScalarField> Smi(const label i) const;
 
     tmp<volScalarField> Sm() const;
diff --git a/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.C b/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.C
index 905f95dd..58e0b8a3 100644
--- a/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.C
+++ b/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.C
@@ -101,7 +101,7 @@ species::species
     N_(sm.mesh().lookupObject<volScalarField>(totalMoleFieldName_)),
     partMoleName_(propsDict_.lookup("partMoleName")),
     partN_(NULL),
-    loopCounter_(0),
+    loopCounter_(-1),
     Nevery_(propsDict_.lookupOrDefault<label>("Nevery",1))
 {
     Info << " Read species list from: " << specDict_.name() << endl;
@@ -137,7 +137,7 @@ species::species
                 IOobject::AUTO_WRITE
                 ),
                 mesh_,
-                dimensionedScalar("0",dimMass/(dimVol*dimTime), 0)
+                dimensionedScalar("zero",dimMass/(dimVol*dimTime), 0.0)
             )
          );
 
@@ -211,7 +211,6 @@ void species::execute()
     {
         return;
     }
-  
     // realloc the arrays
     reAllocMyArrays();
 
@@ -252,13 +251,11 @@ void species::execute()
                 rhofluid        =   rho_[cellI];
                 voidfraction    =   voidfraction_[cellI];
                 Nfluid          =   N_[cellI];
-
                 for (int i = 0; i<speciesNames_.size();i++)
                 {
                     Yfluid_[i] = Y_[i][cellI];
                 }
             }
-
             //fill arrays
             partTemp_[index][0] =   Tfluid;
 	    // partRho was filled with rhofluid*voidfraction before
@@ -324,7 +321,7 @@ void species::execute()
             changeOfSpeciesMassFields_[i].primitiveFieldRef() /= (changeOfSpeciesMassFields_[i].mesh().V() * Nevery_ * timestep);
             changeOfSpeciesMassFields_[i].correctBoundaryConditions();
             changeOfGasMassField_ += changeOfSpeciesMassFields_[i];
-            Info << "total conversion of species" << speciesNames_[i] << " = " << gSum(changeOfSpeciesMassFields_[i]*1.0*changeOfSpeciesMassFields_[i].mesh().V()) << endl;
+            Info << "total conversion of species" << speciesNames_[i] << " = " << gSum(changeOfSpeciesMassFields_[i]*1.0*changeOfSpeciesMassFields_[i].mesh().V() * Nevery_ * timestep) << endl;
         }
         Info << "get data done" << endl;
 }
diff --git a/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.H b/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.H
index 185f1ba6..d36de135 100644
--- a/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.H
+++ b/src/lagrangian/cfdemParticle/subModels/chemistryModel/species/species.H
@@ -135,11 +135,6 @@ public:
 
         void reAllocMyArrays() const;
 
-//    tmp<fvScalarMatrix> Smi(const label i) const;
-    //tmp<fvScalarMatrix> Smi(const label i, volScalarField& changeOfSpeciesMassFields_) const;
-
-//    tmp<fvScalarMatrix> Sm() const;
-
         tmp <volScalarField> Smi(const label i) const;
 
         tmp <volScalarField> Sm() const;

From 5d9a2384d3b9f4f254d77712856c4e4d0350ac18 Mon Sep 17 00:00:00 2001
From: Thomas Lichtenegger <thomas.lichtenegger@jku.at>
Date: Tue, 27 Jun 2017 10:05:04 +0200
Subject: [PATCH 2/6] Activate mass source terms from gas-solid reactions.

---
 applications/solvers/cfdemSolverRhoPimpleChem/pEqn.H   | 4 ++--
 applications/solvers/cfdemSolverRhoPimpleChem/rhoEqn.H | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/applications/solvers/cfdemSolverRhoPimpleChem/pEqn.H b/applications/solvers/cfdemSolverRhoPimpleChem/pEqn.H
index 38e5473d..49f2e399 100644
--- a/applications/solvers/cfdemSolverRhoPimpleChem/pEqn.H
+++ b/applications/solvers/cfdemSolverRhoPimpleChem/pEqn.H
@@ -48,8 +48,8 @@ else
           + fvc::div(phi)
           - fvm::laplacian(rhorAUf, p)
           ==
-        //    particleCloud.chemistryM(0).Sm()
-            fvOptions(psi, p, rho.name())
+            particleCloud.chemistryM(0).Sm()
+          + fvOptions(psi, p, rho.name())
         );
 
         pEqn.solve(mesh.solver(p.select(pimple.finalInnerIter())));
diff --git a/applications/solvers/cfdemSolverRhoPimpleChem/rhoEqn.H b/applications/solvers/cfdemSolverRhoPimpleChem/rhoEqn.H
index 52663636..7e2fc356 100644
--- a/applications/solvers/cfdemSolverRhoPimpleChem/rhoEqn.H
+++ b/applications/solvers/cfdemSolverRhoPimpleChem/rhoEqn.H
@@ -4,8 +4,8 @@
         fvm::ddt(voidfraction,rho)
       + fvc::div(phi)
       ==
-//    particleCloud.chemistryM(0).Sm()
-        fvOptions(rho)
+        particleCloud.chemistryM(0).Sm()
+      + fvOptions(rho)
     );
 
     fvOptions.constrain(rhoEqn);

From 61e4c684864cf6c52ceb439c9416a92a51fdb015 Mon Sep 17 00:00:00 2001
From: Thomas Lichtenegger <thomas.lichtenegger@jku.at>
Date: Tue, 27 Jun 2017 10:08:07 +0200
Subject: [PATCH 3/6] Changed scope of rhoeps for monitoring purposes.

---
 .../cfdemSolverRhoPimpleChem.C                    |  5 +++--
 .../cfdemSolverRhoPimpleChem/createFields.H       | 15 +++++++++++++++
 2 files changed, 18 insertions(+), 2 deletions(-)

diff --git a/applications/solvers/cfdemSolverRhoPimpleChem/cfdemSolverRhoPimpleChem.C b/applications/solvers/cfdemSolverRhoPimpleChem/cfdemSolverRhoPimpleChem.C
index 1ae2610a..99276071 100644
--- a/applications/solvers/cfdemSolverRhoPimpleChem/cfdemSolverRhoPimpleChem.C
+++ b/applications/solvers/cfdemSolverRhoPimpleChem/cfdemSolverRhoPimpleChem.C
@@ -119,7 +119,8 @@ int main(int argc, char *argv[])
         {
             #include "rhoEqn.H"
         }
-        volScalarField rhoeps("rhoeps",rho*voidfraction);
+
+	rhoeps = rho * voidfraction;
         // --- Pressure-velocity PIMPLE corrector loop
         while (pimple.loop())
         {
@@ -133,7 +134,7 @@ int main(int argc, char *argv[])
                 #include "pEqn.H"
 	      	rhoeps=rho*voidfraction;
             }
-
+      
             if (pimple.turbCorr())
             {
                 turbulence->correct();
diff --git a/applications/solvers/cfdemSolverRhoPimpleChem/createFields.H b/applications/solvers/cfdemSolverRhoPimpleChem/createFields.H
index 159ec480..c96573bf 100644
--- a/applications/solvers/cfdemSolverRhoPimpleChem/createFields.H
+++ b/applications/solvers/cfdemSolverRhoPimpleChem/createFields.H
@@ -20,6 +20,8 @@
     // read molecular weight
     volScalarField W(composition.W());
 
+    bool ignoreInertSpecie = true;
+
     const word inertSpecie(thermo.lookup("inertSpecie"));
 
     if (!composition.contains(inertSpecie))
@@ -98,6 +100,19 @@
         ),
         mesh
     );
+    
+    volScalarField rhoeps
+    (
+        IOobject
+        (
+            "rhoeps",
+            runTime.timeName(),
+            mesh,
+            IOobject::MUST_READ,
+            IOobject::AUTO_WRITE
+        ),
+        rho*voidfraction
+    );
 
     Info<< "\nCreating fluid-particle heat flux field\n" << endl;
     volScalarField Qsource

From ccf3da3ac67dd54e2f876955f89b0a4d2659fda7 Mon Sep 17 00:00:00 2001
From: Thomas Lichtenegger <thomas.lichtenegger@jku.at>
Date: Tue, 27 Jun 2017 10:09:44 +0200
Subject: [PATCH 4/6] Enforce sum_i Y_i = 1.

---
 .../solvers/cfdemSolverRhoPimpleChem/YEqn.H   | 19 +++++++++++++++----
 1 file changed, 15 insertions(+), 4 deletions(-)

diff --git a/applications/solvers/cfdemSolverRhoPimpleChem/YEqn.H b/applications/solvers/cfdemSolverRhoPimpleChem/YEqn.H
index b7fc9f09..172edbdb 100644
--- a/applications/solvers/cfdemSolverRhoPimpleChem/YEqn.H
+++ b/applications/solvers/cfdemSolverRhoPimpleChem/YEqn.H
@@ -17,10 +17,10 @@ tmp<fv::convectionScheme<scalar> > mvConvection
 
     forAll(Y, i)
     {
-        if (Y[i].name() != inertSpecie)
+        if (Y[i].name() != inertSpecie || ignoreInertSpecie)
         {
             volScalarField& Yi = Y[i];
-
+	    
             fvScalarMatrix YiEqn
             (
                 fvm::ddt(rhoeps, Yi)
@@ -52,6 +52,17 @@ tmp<fv::convectionScheme<scalar> > mvConvection
     // calculate total mole in Volume
     N = rho/W;
 
-    Y[inertIndex] = scalar(1) - Yt;
-    Y[inertIndex].max(0.0);
+    if (ignoreInertSpecie)
+    {
+        forAll(Y,i)
+        {
+            volScalarField& Yi = Y[i];
+            Yi = Yi/Yt;
+        }
+    }
+    else
+    {
+        Y[inertIndex] = scalar(1) - Yt;
+        Y[inertIndex].max(0.0);
+    }
 }

From 04991d42a0a3548b6914f73ea36c47914d309f3d Mon Sep 17 00:00:00 2001
From: Thomas Lichtenegger <thomas.lichtenegger@jku.at>
Date: Tue, 27 Jun 2017 10:19:38 +0200
Subject: [PATCH 5/6] Cleaning up test case.

---
 .../Shrinking_particle_model/CFD/0/CO2        |  3 +-
 .../Shrinking_particle_model/CFD/0/O2         |  3 +-
 .../Shrinking_particle_model/CFD/0/U          | 15 ++--
 .../CFD/constant/couplingProperties           |  1 +
 .../CFD/constant/polyMesh/blockMeshDict       |  2 +-
 .../CFD/system/controlDict                    | 69 +++++++++++++++----
 .../CFD/system/decomposeParDict               |  4 +-
 .../DEM/in.liggghts_init                      |  4 +-
 .../DEM/in.liggghts_run                       |  5 +-
 .../Shrinking_particle_model/parCFDDEMrun.sh  |  2 +-
 .../Shrinking_particle_model/parDEMrun.sh     |  2 +-
 11 files changed, 82 insertions(+), 28 deletions(-)

diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/CO2 b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/CO2
index ff10ed20..a481f4b7 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/CO2
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/CO2
@@ -38,7 +38,8 @@ boundaryField
 
     inlet
     {
-        type            zeroGradient;
+        type            fixedValue;
+        value		uniform 0.0;
     }
 
     outlet
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/O2 b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/O2
index 6b0f56c8..64811916 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/O2
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/O2
@@ -38,7 +38,8 @@ boundaryField
 
     inlet
     {
-        type            zeroGradient;
+        type            fixedValue;
+        value		uniform 1.0;
     }
 
     outlet
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/U b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/U
index aa546d22..cae54f4e 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/U
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/0/U
@@ -17,32 +17,37 @@ FoamFile
 
 dimensions      [0 1 -1 0 0 0 0];
 
-internalField   uniform (0.0 0 0);
+internalField   uniform (1.0 0 0);
 
 boundaryField
 {
     // Walls in no slip condition
     top
     {
-        type            zeroGradient;
+        type            fixedValue;
+        value           uniform (0.0 0 0);
     }
     bottom
     {
-        type            zeroGradient;
+        type            fixedValue;
+        value           uniform (0.0 0 0);
     }
     side-walls
     {
-        type            zeroGradient;
+        type            fixedValue;
+        value           uniform (0.0 0 0);
     }
     inlet
     {
         type            fixedValue;
-        value           uniform (0.0 0 0);
+        value           uniform (1.0 0 0);
     }
 
     outlet
     {
         type            zeroGradient;
+  //      type            fixedValue;
+  //      value           uniform (0.0 0 0);
     }
 }
 
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/couplingProperties b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/couplingProperties
index 382a6874..98c3ee4a 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/couplingProperties
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/couplingProperties
@@ -111,6 +111,7 @@ speciesProps
         partMoleName            "partN";
         pressureFieldName       "p";
         partPName               "partP";
+	Nevery			10;
 }
 
 SyamlalThermCondProps
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/polyMesh/blockMeshDict b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/polyMesh/blockMeshDict
index 45851e7b..9f01da08 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/polyMesh/blockMeshDict
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/constant/polyMesh/blockMeshDict
@@ -31,7 +31,7 @@ vertices
 
 blocks
 (
-    hex (0 1 2 3 4 5 6 7)(13 4 4) simpleGrading (1 1 1)
+    hex (0 1 2 3 4 5 6 7)(29 9 9) simpleGrading (1 1 1)
 
 );
 
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/controlDict b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/controlDict
index 3b00e70b..1f7d0e4a 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/controlDict
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/controlDict
@@ -17,19 +17,19 @@ FoamFile
 
 application     cfdemSolverRhoPimpleChem;
 
-startFrom       latestTime;
+startFrom       startTime;
 
 startTime       0;
 
 stopAt          endTime;
 
-endTime         0.5;
+endTime         20.0;
 
 deltaT          0.0001;
 
-writeControl    adjustableRunTime;
+writeControl    timeStep;
 
-writeInterval   0.005;
+writeInterval   10000;
 
 purgeWrite      0;
 
@@ -53,14 +53,60 @@ maxDeltaT       0.1;
 
 
 // ************************************************************************* //
-/* libs (  
-        "libsimpleFunctionObjects.so"
+ libs (  
+   //     "libsimpleFunctionObjects.so"
         "libfieldFunctionObjects.so"
      );
 
 functions
-{  
-    Average-O2
+{
+    probes1
+    {
+	type probes;
+
+        functionObjectLibs ("libsampling.so");
+
+	#include "probesDict";
+    }
+  
+    globalMassFrac
+    {          
+        type            volRegion;
+        libs ("libfieldFunctionObjects.so");
+        writeControl   timeStep;//outputTime; 
+        writeInterval  1;
+        log             true;
+        writeFields     false;
+        regionType      all;
+        name            c0;
+        operation       weightedVolAverage;
+        weightField     rhoeps;
+        fields
+        (
+            O2
+            CO2
+            N2
+        );
+    }
+
+    globalMass
+    {          
+        type            volRegion;
+        libs ("libfieldFunctionObjects.so");
+        writeControl   timeStep;//outputTime; 
+        writeInterval  1;
+        log             true;
+        writeFields     false;
+        regionType      all;
+        name            c1;
+        operation       volIntegrate;
+        fields
+        (
+            rhoeps
+        );
+    }
+
+/*    Average-O2
     {
         type            fieldAverage;
         functionObjectLibs ( "libfieldFunctionObjects.so" );
@@ -139,10 +185,9 @@ functions
         ( 
             CO2
         ); 
-    } 
-              
-
-} */
+    }
+*/ 
+} 
 
 // ************************************************************************* //
  
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/decomposeParDict b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/decomposeParDict
index 58b7b05f..c5dcd7c4 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/decomposeParDict
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/CFD/system/decomposeParDict
@@ -15,14 +15,14 @@ FoamFile
 }
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
-numberOfSubdomains 4;
+numberOfSubdomains 2;
 
 //method          scotch;
 method simple;
 
 simpleCoeffs
 {
-    n               (2 2 1);
+    n               (2 1 1);
     delta           0.001;
 }
 
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_init b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_init
index 5d6a8ff3..4a51825c 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_init
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_init
@@ -9,7 +9,7 @@ boundary        f f f
 newton          off
 
 units           si
-processors      2 2 1
+processors      2 1 1
 
 region          reg block 0. 15. 0. 5. 0. 5. units box
 create_box      1 reg
@@ -40,7 +40,7 @@ fix     zwalls1 all wall/gran model hertz tangential history primitive type 1 zp
 fix     zwalls2 all wall/gran model hertz tangential history primitive type 1 zplane 5.0
 
 # create single particle in a specific spot
-create_atoms 1 single 7.5 2 2 units box
+create_atoms 1 single 7.5 2.5 2.5 units box
 set atom 1 diameter 0.2 density 2267 vx 0 vy 0 vz 0
 
 # particle distributions and insertion
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_run b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_run
index 87d97194..b1fc742e 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_run
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/in.liggghts_run
@@ -10,10 +10,11 @@ boundary        f f f
 newton          off
 
 units           si
-processors      2 2 1
+processors      2 1 1
 
 # read the restart file
 read_restart    ../DEM/post/restart/liggghts.restart
+reset_timestep 0
 
 neighbor        0.0005 bin
 neigh_modify    delay 0 binsize 0.01 
@@ -52,7 +53,7 @@ fix     cfd3 all couple/cfd/chemistry n_species 3 species_names O2 CO2 N2
 
 # this should shrink the particle
 #fix    cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 2.5e3 rdef 0.2
-fix     cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 2.5e3 rmin 0.005
+fix     cfd4 all chem/shrink speciesA O2 molMassA 31.99 speciesC CO2 molMassC 44.01 molMassB 12.01 k 2.5e1 rmin 0.005 nevery 1000
 
 # apply nve integration to all particles that are inserted as single particles
 fix     integr all nve/sphere
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parCFDDEMrun.sh b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parCFDDEMrun.sh
index cd0a4fc5..d0924910 100644
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parCFDDEMrun.sh
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parCFDDEMrun.sh
@@ -19,7 +19,7 @@ logpath=$casePath
 headerText="Particle_in_Duct"
 logfileName="log_$headerText"
 solverName="cfdemSolverRhoPimpleChem"
-nrProcs="4"
+nrProcs="2"
 machineFileName="none"   # yourMachinefileName | none
 debugMode="off"          # on | off| strict
 testHarnessPath="$CFDEM_TEST_HARNESS_PATH"
diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parDEMrun.sh b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parDEMrun.sh
index d1e3a033..f1a2533e 100755
--- a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parDEMrun.sh
+++ b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/parDEMrun.sh
@@ -20,7 +20,7 @@ logpath="$casePath"
 headerText="run_liggghts_init_DEM"
 logfileName="log_$headerText"
 solverName="in.liggghts_init"
-nrProcs=4
+nrProcs=2
 machineFileName="none"
 debugMode="off"
 #--------------------------------------------------------------------------------#

From 34a05f9c14e9b197de49681473b169ef17e36035 Mon Sep 17 00:00:00 2001
From: Thomas Lichtenegger <thomas.lichtenegger@jku.at>
Date: Tue, 27 Jun 2017 10:28:53 +0200
Subject: [PATCH 6/6] Added post folder.

---
 .../Shrinking_particle_model/DEM/post/restart/.gitignore          | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/post/restart/.gitignore

diff --git a/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/post/restart/.gitignore b/tutorials/cfdemSolverRhoPimpleChem/Shrinking_particle_model/DEM/post/restart/.gitignore
new file mode 100644
index 00000000..e69de29b