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continue the work of storing ion diffusive flux;incomplete.

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This commit is contained in:
Rex Zhe Li 2021-09-29 15:41:38 +10:00
parent 6c262b53e5
commit 01499e672d
7 changed files with 166 additions and 14 deletions
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68
analysis/ElectroChemistry.cpp
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@ -176,8 +176,16 @@ void ElectroChemistryAnalyzer::WriteVis( ScaLBL_IonModel &Ion, ScaLBL_Poisson &P
auto VxVar = std::make_shared<IO::Variable>();
auto VyVar = std::make_shared<IO::Variable>();
auto VzVar = std::make_shared<IO::Variable>();
std::vector<shared_ptr<IO::Variable>> IonFluxDiffusive;
for (size_t ion=0; ion<Ion.number_ion_species; ion++){
//push in x-,y-, and z-component for each ion species
IonFluxDiffusive.push_back(std::make_shared<IO::Variable>());
IonFluxDiffusive.push_back(std::make_shared<IO::Variable>());
IonFluxDiffusive.push_back(std::make_shared<IO::Variable>());
}
//--------------------------------------------------------------------------------------------------------------------
//-------------------------------------Create Names for Variables------------------------------------------------------
if (vis_db->getWithDefault<bool>( "save_electric_potential", true )){
ElectricPotential->name = "ElectricPotential";
ElectricPotential->type = IO::VariableType::VolumeVariable;
@ -214,7 +222,35 @@ void ElectroChemistryAnalyzer::WriteVis( ScaLBL_IonModel &Ion, ScaLBL_Poisson &P
VzVar->data.resize(Dm->Nx-2,Dm->Ny-2,Dm->Nz-2);
visData[0].vars.push_back(VzVar);
}
if (vis_db->getWithDefault<bool>( "save_ion_flux_diffusive", false )){
for (size_t ion=0; ion<Ion.number_ion_species; ion++){
// x-component of diffusive flux
sprintf(VisName,"Ion%zu_FluxDiffusive_x",ion+1);
IonFluxDiffusive[3*ion+0]->name = VisName;
IonFluxDiffusive[3*ion+0]->type = IO::VariableType::VolumeVariable;
IonFluxDiffusive[3*ion+0]->dim = 1;
IonFluxDiffusive[3*ion+0]->data.resize(Dm->Nx-2,Dm->Ny-2,Dm->Nz-2);
visData[0].vars.push_back(IonFluxDiffusive[3*ion+0]);
// y-component of diffusive flux
sprintf(VisName,"Ion%zu_FluxDiffusive_y",ion+1);
IonFluxDiffusive[3*ion+1]->name = VisName;
IonFluxDiffusive[3*ion+1]->type = IO::VariableType::VolumeVariable;
IonFluxDiffusive[3*ion+1]->dim = 1;
IonFluxDiffusive[3*ion+1]->data.resize(Dm->Nx-2,Dm->Ny-2,Dm->Nz-2);
visData[0].vars.push_back(IonFluxDiffusive[3*ion+1]);
// z-component of diffusive flux
sprintf(VisName,"Ion%zu_FluxDiffusive_z",ion+1);
IonFluxDiffusive[3*ion+2]->name = VisName;
IonFluxDiffusive[3*ion+2]->type = IO::VariableType::VolumeVariable;
IonFluxDiffusive[3*ion+2]->dim = 1;
IonFluxDiffusive[3*ion+2]->data.resize(Dm->Nx-2,Dm->Ny-2,Dm->Nz-2);
visData[0].vars.push_back(IonFluxDiffusive[3*ion+2]);
}
}
//--------------------------------------------------------------------------------------------------------------------
//------------------------------------Save All Variables--------------------------------------------------------------
if (vis_db->getWithDefault<bool>( "save_electric_potential", true )){
ASSERT(visData[0].vars[0]->name=="ElectricPotential");
Poisson.getElectricPotential(ElectricalPotential);
@ -225,7 +261,7 @@ void ElectroChemistryAnalyzer::WriteVis( ScaLBL_IonModel &Ion, ScaLBL_Poisson &P
if (vis_db->getWithDefault<bool>( "save_concentration", true )){
for (size_t ion=0; ion<Ion.number_ion_species; ion++){
sprintf(VisName,"IonConcentration_%zu",ion+1);
IonConcentration[ion]->name = VisName;
//IonConcentration[ion]->name = VisName;
ASSERT(visData[0].vars[1+ion]->name==VisName);
Array<double>& IonConcentrationData = visData[0].vars[1+ion]->data;
Ion.getIonConcentration(Rho,ion);
@ -245,10 +281,36 @@ void ElectroChemistryAnalyzer::WriteVis( ScaLBL_IonModel &Ion, ScaLBL_Poisson &P
fillData.copy(Vel_y,VelyData);
fillData.copy(Vel_z,VelzData);
}
if (vis_db->getWithDefault<bool>( "save_ion_flux_diffusive", false )){
for (size_t ion=0; ion<Ion.number_ion_species; ion++){
// x-component of diffusive flux
sprintf(VisName,"Ion%zu_FluxDiffusive_x",ion+1);
//IonFluxDiffusive[3*ion+0]->name = VisName;
ASSERT(visData[0].vars[4+Ion.numer_ion_species+3*ion+0]->name==VisName);
// y-component of diffusive flux
sprintf(VisName,"Ion%zu_FluxDiffusive_y",ion+1);
//IonFluxDiffusive[3*ion+1]->name = VisName;
ASSERT(visData[0].vars[4+Ion.numer_ion_species+3*ion+1]->name==VisName);
// z-component of diffusive flux
sprintf(VisName,"Ion%zu_FluxDiffusive_z",ion+1);
//IonFluxDiffusive[3*ion+2]->name = VisName;
ASSERT(visData[0].vars[4+Ion.numer_ion_species+3*ion+2]->name==VisName);
Array<double>& IonFluxData_x = visData[0].vars[4+Ion.numer_ion_species+3*ion+0]->data;
Array<double>& IonFluxData_y = visData[0].vars[4+Ion.numer_ion_species+3*ion+1]->data;
Array<double>& IonFluxData_z = visData[0].vars[4+Ion.numer_ion_species+3*ion+2]->data;
Ion.getIonFluxDiffusive(IonFluxDiffusive_x,IonFluxDiffusive_y,IonFluxDiffusive_z,ion);
fillData.copy(IonFluxDiffusive_x,IonFluxData_x);
fillData.copy(IonFluxDiffusive_y,IonFluxData_y);
fillData.copy(IonFluxDiffusive_z,IonFluxData_z);
}
}
if (vis_db->getWithDefault<bool>( "write_silo", true ))
IO::writeData( timestep, visData, Dm->Comm );
//--------------------------------------------------------------------------------------------------------------------
/* if (vis_db->getWithDefault<bool>( "save_8bit_raw", true )){
char CurrentIDFilename[40];
sprintf(CurrentIDFilename,"id_t%d.raw",timestep);

4
common/ScaLBL.h
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@ -253,10 +253,10 @@ extern "C" void ScaLBL_D3Q7_AAodd_IonConcentration(int *neighborList, double *di
extern "C" void ScaLBL_D3Q7_AAeven_IonConcentration(double *dist, double *Den, int start, int finish, int Np);
extern "C" void ScaLBL_D3Q7_AAodd_Ion(int *neighborList, double *dist, double *Den, double *Velocity, double *ElectricField,
extern "C" void ScaLBL_D3Q7_AAodd_Ion(int *neighborList, double *dist, double *Den, double *FluxDiffusive, double *Velocity, double *ElectricField,
double Di, int zi, double rlx, double Vt, int start, int finish, int Np);
extern "C" void ScaLBL_D3Q7_AAeven_Ion(double *dist, double *Den, double *Velocity, double *ElectricField,
extern "C" void ScaLBL_D3Q7_AAeven_Ion(double *dist, double *Den, double *FluxDiffusive, double *Velocity, double *ElectricField,
double Di, int zi, double rlx, double Vt, int start, int finish, int Np);
extern "C" void ScaLBL_D3Q7_Ion_Init(double *dist, double *Den, double DenInit, int Np);

22
cpu/Ion.cpp
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@ -80,13 +80,14 @@ extern "C" void ScaLBL_D3Q7_AAeven_IonConcentration(double *dist, double *Den, i
}
}
extern "C" void ScaLBL_D3Q7_AAodd_Ion(int *neighborList, double *dist, double *Den, double *Velocity, double *ElectricField,
extern "C" void ScaLBL_D3Q7_AAodd_Ion(int *neighborList, double *dist, double *Den, double *FluxDiffusive, double *Velocity, double *ElectricField,
double Di, int zi, double rlx, double Vt, int start, int finish, int Np){
int n;
double Ci;
double ux,uy,uz;
double uEPx,uEPy,uEPz;//electrochemical induced velocity
double Ex,Ey,Ez;//electrical field
double flux_diffusive_x,flux_diffusive_y,flux_diffusive_z;
double f0,f1,f2,f3,f4,f5,f6;
int nr1,nr2,nr3,nr4,nr5,nr6;
@ -124,6 +125,14 @@ extern "C" void ScaLBL_D3Q7_AAodd_Ion(int *neighborList, double *dist, double *D
// q=6
nr6 = neighborList[n+5*Np];
f6 = dist[nr6];
// compute diffusive flux
flux_diffusive_x = (1.0-0.5*rlx)*((f1-f2)-ux*Ci);
flux_diffusive_y = (1.0-0.5*rlx)*((f3-f4)-uy*Ci);
flux_diffusive_z = (1.0-0.5*rlx)*((f5-f6)-uz*Ci);
FluxDiffusive[n+0*Np] = flux_diffusive_x;
FluxDiffusive[n+1*Np] = flux_diffusive_y;
FluxDiffusive[n+2*Np] = flux_diffusive_z;
// q=0
dist[n] = f0*(1.0-rlx)+rlx*0.25*Ci;
@ -149,13 +158,14 @@ extern "C" void ScaLBL_D3Q7_AAodd_Ion(int *neighborList, double *dist, double *D
}
}
extern "C" void ScaLBL_D3Q7_AAeven_Ion(double *dist, double *Den, double *Velocity, double *ElectricField,
extern "C" void ScaLBL_D3Q7_AAeven_Ion(double *dist, double *Den, double *FluxDiffusive, double *Velocity, double *ElectricField,
double Di, int zi, double rlx, double Vt, int start, int finish, int Np){
int n;
double Ci;
double ux,uy,uz;
double uEPx,uEPy,uEPz;//electrochemical induced velocity
double Ex,Ey,Ez;//electrical field
double flux_diffusive_x,flux_diffusive_y,flux_diffusive_z;
double f0,f1,f2,f3,f4,f5,f6;
for (n=start; n<finish; n++){
@ -180,6 +190,14 @@ extern "C" void ScaLBL_D3Q7_AAeven_Ion(double *dist, double *Den, double *Veloci
f5 = dist[6*Np+n];
f6 = dist[5*Np+n];
// compute diffusive flux
flux_diffusive_x = (1.0-0.5*rlx)*((f1-f2)-ux*Ci);
flux_diffusive_y = (1.0-0.5*rlx)*((f3-f4)-uy*Ci);
flux_diffusive_z = (1.0-0.5*rlx)*((f5-f6)-uz*Ci);
FluxDiffusive[n+0*Np] = flux_diffusive_x;
FluxDiffusive[n+1*Np] = flux_diffusive_y;
FluxDiffusive[n+2*Np] = flux_diffusive_z;
// q=0
dist[n] = f0*(1.0-rlx)+rlx*0.25*Ci;

4
cpu/Poisson.cpp
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@ -132,7 +132,7 @@ extern "C" void ScaLBL_D3Q7_AAodd_Poisson(int *neighborList, int *Map, double *d
f6 = dist[nr6];
Ex = (f1-f2)*rlx*4.0;//NOTE the unit of electric field here is V/lu
Ey = (f3-f4)*rlx*4.0;//factor 4.0 is D3Q7 lattice speed of sound
Ey = (f3-f4)*rlx*4.0;//factor 4.0 is D3Q7 lattice squared speed of sound
Ez = (f5-f6)*rlx*4.0;
ElectricField[n+0*Np] = Ex;
ElectricField[n+1*Np] = Ey;
@ -189,7 +189,7 @@ extern "C" void ScaLBL_D3Q7_AAeven_Poisson(int *Map, double *dist, double *Den_c
Ex = (f1-f2)*rlx*4.0;//NOTE the unit of electric field here is V/lu
Ey = (f3-f4)*rlx*4.0;//factor 4.0 is D3Q7 lattice speed of sound
Ey = (f3-f4)*rlx*4.0;//factor 4.0 is D3Q7 lattice squared speed of sound
Ez = (f5-f6)*rlx*4.0;
ElectricField[n+0*Np] = Ex;
ElectricField[n+1*Np] = Ey;

80
models/IonModel.cpp
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@ -692,6 +692,7 @@ void ScaLBL_IonModel::Create(){
ScaLBL_AllocateDeviceMemory((void **) &fq, number_ion_species*7*dist_mem_size);
ScaLBL_AllocateDeviceMemory((void **) &Ci, number_ion_species*sizeof(double)*Np);
ScaLBL_AllocateDeviceMemory((void **) &ChargeDensity, sizeof(double)*Np);
ScaLBL_AllocateDeviceMemory((void **) &FluxDiffusive, number_ion_species*3*sizeof(double)*Np);
//...........................................................................
// Update GPU data structures
if (rank==0) printf ("LB Ion Solver: Setting up device map and neighbor list \n");
@ -877,9 +878,9 @@ void ScaLBL_IonModel::Run(double *Velocity, double *ElectricField){
//LB-Ion collison
ScaLBL_D3Q7_AAodd_Ion(NeighborList, &fq[ic*Np*7],&Ci[ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
ScaLBL_D3Q7_AAodd_Ion(NeighborList, &fq[ic*Np*7],&Ci[ic*Np],&FluxDiffusive[3*ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
rlx[ic],Vt,ScaLBL_Comm->FirstInterior(), ScaLBL_Comm->LastInterior(), Np);
ScaLBL_D3Q7_AAodd_Ion(NeighborList, &fq[ic*Np*7],&Ci[ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
ScaLBL_D3Q7_AAodd_Ion(NeighborList, &fq[ic*Np*7],&Ci[ic*Np],&FluxDiffusive[3*ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
rlx[ic],Vt,0, ScaLBL_Comm->LastExterior(), Np);
if (BoundaryConditionSolid==1){
@ -933,9 +934,9 @@ void ScaLBL_IonModel::Run(double *Velocity, double *ElectricField){
//LB-Ion collison
ScaLBL_D3Q7_AAeven_Ion(&fq[ic*Np*7],&Ci[ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
ScaLBL_D3Q7_AAeven_Ion(&fq[ic*Np*7],&Ci[ic*Np],&FluxDiffusive[3*ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
rlx[ic],Vt,ScaLBL_Comm->FirstInterior(), ScaLBL_Comm->LastInterior(), Np);
ScaLBL_D3Q7_AAeven_Ion(&fq[ic*Np*7],&Ci[ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
ScaLBL_D3Q7_AAeven_Ion(&fq[ic*Np*7],&Ci[ic*Np],&FluxDiffusive[3*ic*Np],Velocity,ElectricField,IonDiffusivity[ic],IonValence[ic],
rlx[ic],Vt,0, ScaLBL_Comm->LastExterior(), Np);
if (BoundaryConditionSolid==1){
@ -973,7 +974,22 @@ void ScaLBL_IonModel::getIonConcentration(DoubleArray &IonConcentration, const s
ScaLBL_Comm->RegularLayout(Map,&Ci[ic*Np],IonConcentration);
ScaLBL_Comm->Barrier(); comm.barrier();
IonConcentration_LB_to_Phys(IonConcentration);
}
void ScaLBL_IonModel::getIonFluxDiffusive(DoubleArray &IonFlux_x,DoubleArray &IonFlux_y,DoubleArray &IonFlux_z,const size_t ic){
//This function wirte out the data in a normal layout (by aggregating all decomposed domains)
ScaLBL_Comm->RegularLayout(Map,&FluxDiffusive[ic*3*Np+0*Np],IonFlux_x);
IonFlux_LB_to_Phys(IonFlux_x,ic);
ScaLBL_Comm->Barrier(); comm.barrier();
ScaLBL_Comm->RegularLayout(Map,&FluxDiffusive[ic*3*Np+1*Np],IonFlux_y);
IonFlux_LB_to_Phys(IonFlux_y,ic);
ScaLBL_Comm->Barrier(); comm.barrier();
ScaLBL_Comm->RegularLayout(Map,&FluxDiffusive[ic*3*Np+2*Np],IonFlux_z);
IonFlux_LB_to_Phys(IonFlux_z,ic);
ScaLBL_Comm->Barrier(); comm.barrier();
}
void ScaLBL_IonModel::getIonConcentration_debug(int timestep){
@ -992,13 +1008,67 @@ void ScaLBL_IonModel::getIonConcentration_debug(int timestep){
}
}
void ScaLBL_IonModel::getIonFluxDiffusive_debug(int timestep){
//This function write out decomposed data
DoubleArray PhaseField(Nx,Ny,Nz);
for (size_t ic=0; ic<number_ion_species; ic++){
//x-component
ScaLBL_Comm->RegularLayout(Map,&FluxDiffusive[ic*3*Np+0*Np],PhaseField);
ScaLBL_Comm->Barrier(); comm.barrier();
IonFlux_LB_to_Phys(PhaseField);
FILE *OUTFILE_X;
sprintf(LocalRankFilename,"IonFluxDiffusive_X_%02zu_Time_%i.%05i.raw",ic+1,timestep,rank);
OUTFILE = fopen(LocalRankFilename,"wb");
fwrite(PhaseField.data(),8,N,OUTFILE_X);
fclose(OUTFILE_X);
//y-component
ScaLBL_Comm->RegularLayout(Map,&FluxDiffusive[ic*3*Np+1*Np],PhaseField);
ScaLBL_Comm->Barrier(); comm.barrier();
IonFlux_LB_to_Phys(PhaseField);
FILE *OUTFILE_Y;
sprintf(LocalRankFilename,"IonFluxDiffusive_Y_%02zu_Time_%i.%05i.raw",ic+1,timestep,rank);
OUTFILE = fopen(LocalRankFilename,"wb");
fwrite(PhaseField.data(),8,N,OUTFILE_Y);
fclose(OUTFILE_Y);
//z-component
ScaLBL_Comm->RegularLayout(Map,&FluxDiffusive[ic*3*Np+2*Np],PhaseField);
ScaLBL_Comm->Barrier(); comm.barrier();
IonFlux_LB_to_Phys(PhaseField);
FILE *OUTFILE_Z;
sprintf(LocalRankFilename,"IonFluxDiffusive_Z_%02zu_Time_%i.%05i.raw",ic+1,timestep,rank);
OUTFILE = fopen(LocalRankFilename,"wb");
fwrite(PhaseField.data(),8,N,OUTFILE_Z);
fclose(OUTFILE_Z);
}
}
void ScaLBL_IonModel::IonConcentration_LB_to_Phys(DoubleArray &Den_reg){
for (int k=0;k<Nz;k++){
for (int j=0;j<Ny;j++){
for (int i=0;i<Nx;i++){
int idx=Map(i,j,k);
if (!(idx < 0)){
Den_reg(i,j,k) = Den_reg(i,j,k)/(h*h*h*1.0e-18);
Den_reg(i,j,k) = Den_reg(i,j,k)/(h*h*h*1.0e-18);//this converts the unit to [mol/m^3]
}
}
}
}
}
void ScaLBL_IonModel::IonFlux_LB_to_Phys(DoubleArray &Den_reg, const size_t ic){
for (int k=0;k<Nz;k++){
for (int j=0;j<Ny;j++){
for (int i=0;i<Nx;i++){
int idx=Map(i,j,k);
if (!(idx < 0)){
Den_reg(i,j,k) = Den_reg(i,j,k)/(h*h*1.0e-12*time_conv[ic]);//this converts the unit to [mol/m^2/s]
}
}
}

1
models/IonModel.h
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@ -83,6 +83,7 @@ public:
double *IonSolid;
double *FluidVelocityDummy;
double *ElectricFieldDummy;
double *FluxDiffusive;
private:
Utilities::MPI comm;

1
tests/TestIonModel.cpp
View File

@ -77,6 +77,7 @@ int main(int argc, char **argv)
}
}
IonModel.getIonConcentration_debug(timestep);
IonModel.getIonFluxDiffusive_debug(timestep);
if (rank==0) printf("Maximum timestep is reached and the simulation is completed\n");
if (rank==0) printf("*************************************************************\n");