提交: 70d59b6c069f93f404b1f0fe3034cd72b8ad0929 - MolDS (git)

Commit MetaInfo

• 修訂: 70d59b6c069f93f404b1f0fe3034cd72b8ad0929 (tree)
• 時間: 2013-08-05 03:52:28
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

MpiProcess::GetHeadRank() is added. #31814

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1453 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/base/PrintController.cpp
• modified: src/mc/MC.cpp
• modified: src/md/MD.cpp
• modified: src/mndo/Mndo.cpp
• modified: src/mpi/MpiProcess.h
• modified: src/optimization/BFGS.cpp
• modified: src/optimization/Optimizer.cpp
• modified: src/rpmd/RPMD.cpp
• modified: src/zindo/ZindoS.cpp

差異

--- a/src/base/PrintController.cpp
+++ b/src/base/PrintController.cpp
@@ -41,8 +41,9 @@ PrintController::~PrintController(){
 
 void PrintController::OutputLog(string log) const{
    if(this->canOutputLogs){
+      int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
 #ifndef MOLDS_DBG
-      if(MolDS_mpi::MpiProcess::GetInstance()->GetRank()!=0){return;}
+      if(MolDS_mpi::MpiProcess::GetInstance()->GetRank()!=mpiHeadRank){return;}
 #endif
       bool endl = false;
       string::reverse_iterator iter;

--- a/src/mc/MC.cpp
+++ b/src/mc/MC.cpp
@@ -139,7 +139,7 @@ void MC::DoMC(int totalSteps, int elecState, double temperature, double stepWidt
       }
 
       // Broadcast to all processes
-      int root=0;
+      int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
       this->molecule->BroadcastConfigurationToAllProcesses(root);
       trialMolecule.BroadcastConfigurationToAllProcesses(root);
       

--- a/src/md/MD.cpp
+++ b/src/md/MD.cpp
@@ -116,7 +116,7 @@ void MD::DoMD(){
       this->UpdateMomenta(*this->molecule, matrixForce, dt);
 
       // Broadcast to all processes
-      int root=0;
+      int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
       this->molecule->BroadcastPhaseSpacePointToAllProcesses(root);
 
       // output results

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -894,10 +894,11 @@ void Mndo::CalcCISMatrix(double** matrixCIS) const{
    } // end of k-loop
 
    // communication to collect all matrix data on rank 0
-   if(mpiRank == 0){
+   int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
+   if(mpiRank == mpiHeadRank){
       // receive the matrix data from other ranks
       for(int k=0; k<this->matrixCISdimension; k++){
-         if(k%mpiSize == 0){continue;}
+         if(k%mpiSize == mpiHeadRank){continue;}
          int source = k%mpiSize;
          int tag = k;
          MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
@@ -907,13 +908,13 @@ void Mndo::CalcCISMatrix(double** matrixCIS) const{
       // send the matrix data to rank-0
       for(int k=0; k<this->matrixCISdimension; k++){
          if(k%mpiSize != mpiRank){continue;}
-         int dest = 0;
+         int dest = mpiHeadRank;
          int tag = k;
          MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
       }
    }
    // broadcast all matrix data to all rank
-   int root=0;
+   int root=mpiHeadRank;
    MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root);
 
 

--- a/src/mpi/MpiProcess.h
+++ b/src/mpi/MpiProcess.h
@@ -27,6 +27,7 @@ public:
    static void        CreateInstance(int argc, char *argv[]);
    static void        DeleteInstance();
    static MpiProcess* GetInstance();
+   int GetHeadRank() const{return 0;}
    int GetRank() const{return this->communicator->rank();}
    int GetSize() const{return this->communicator->size();}
    template<typename T> void Send(int dest, int tag, const T* values, intptr_t num) const{

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -190,7 +190,7 @@ void BFGS::SearchMinimum(boost::shared_ptr<ElectronicStructure> electronicStruct
             this->UpdateMolecularCoordinates(molecule, matrixStep);
 
             // Broadcast to all processes
-            int root=0;
+            int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
             molecule.BroadcastConfigurationToAllProcesses(root);
 
             this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs);

--- a/src/optimization/Optimizer.cpp
+++ b/src/optimization/Optimizer.cpp
@@ -210,7 +210,7 @@ void Optimizer::LineSearch(boost::shared_ptr<ElectronicStructure> electronicStru
    this->UpdateMolecularCoordinates(molecule, matrixForce, -0.5*dt);
 
    // Broadcast to all processes
-   int root=0;
+   int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
    molecule.BroadcastConfigurationToAllProcesses(root);
 
    // update and output electronic structure

--- a/src/rpmd/RPMD.cpp
+++ b/src/rpmd/RPMD.cpp
@@ -202,7 +202,7 @@ void RPMD::DoRPMD(const Molecule& refferenceMolecule){
       this->UpdateMomenta(molecularBeads, electronicStructureBeads, elecState, dt, temperature);
 
       // Broadcast coordinates and momenta of beads to all processes
-      int root=0;
+      int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
       this->BroadcastPhaseSpacepointsToAllProcesses(molecularBeads, root);
 
       // output energy

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -1241,29 +1241,30 @@ void ZindoS::CalcCISProperties(){
    MallocerFreer::GetInstance()->Free<double>(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs);
    MallocerFreer::GetInstance()->Free<double>(&overlapMOs, totalNumberAOs, totalNumberAOs);
 
-   // communication to collect all matrix data on rank 0
+   // communication to collect all matrix data on head-rank  
+   int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
    int numTransported = (Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1)*CartesianType_end;
-   if(mpiRank == 0){
+   if(mpiRank == mpiHeadRank){
       // receive the matrix data from other ranks
       for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1; k++){
-         if(k%mpiSize == 0){continue;}
+         if(k%mpiSize == mpiHeadRank){continue;}
          int source = k%mpiSize;
          int tag = k;
          MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
       }
    }
    else{
-      // send the matrix data to rank-0
+      // send the matrix data to head-rank
       for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1; k++){
          if(k%mpiSize != mpiRank){continue;}
-         int dest = 0;
+         int dest = mpiHeadRank;
          int tag = k;
          MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported);
       }
    }
 
    // right upper part of the matrix is copied from left lower part.
-   if(mpiRank == 0 && Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){
+   if(mpiRank == mpiHeadRank && Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){
       for(int k=0; k<Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1; k++){
          for(int l=k+1; l<Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1; l++){
             for(int axis=0; axis<CartesianType_end; axis++){
@@ -1276,7 +1277,7 @@ void ZindoS::CalcCISProperties(){
 
    // broadcast all matrix data to all ranks
    numTransported *= (Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1);
-   int root=0;
+   int root=mpiHeadRank;
    MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root);
 
 
@@ -2393,28 +2394,29 @@ void ZindoS::CalcCISMatrix(double** matrixCIS) const{
    } // end of k-loop
 
 
-   // communication to collect all matrix data on rank 0
-   if(mpiRank == 0){
+   // communication to collect all matrix data on head-rank 
+   int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
+   if(mpiRank == mpiHeadRank){
       // receive the matrix data from other ranks
       for(int k=0; k<this->matrixCISdimension; k++){
-         if(k%mpiSize == 0){continue;}
+         if(k%mpiSize == mpiHeadRank){continue;}
          int source = k%mpiSize;
          int tag = k;
          MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension);
       }
    }
    else{
-      // send the matrix data to rank-0
+      // send the matrix data to head-rank
       for(int k=0; k<this->matrixCISdimension; k++){
          if(k%mpiSize != mpiRank){continue;}
-         int dest = 0;
+         int dest = mpiHeadRank;
          int tag = k;
          MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension);
       }
    }
 
    // broadcast all matrix data to all rank
-   int root=0;
+   int root=mpiHeadRank;
    MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root);
 
    double ompEndTime = omp_get_wtime();