提交: b4e5826854ddd5010842a47cda7368e657b121b8 - MolDS (git)

Commit MetaInfo

• 修订版: b4e5826854ddd5010842a47cda7368e657b121b8 (tree)
• 时间: 2013-06-18 14:37:25
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

ZindoS::CalcCISMatrix is MPI-parallelized. #31588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/mpi-cis@1366 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: src/zindo/ZindoS.cpp

差异

--- a/src/zindo/ZindoS.cpp
+++ b/src/zindo/ZindoS.cpp
@@ -2280,16 +2280,18 @@ void ZindoS::DoCISDirect(){
 void ZindoS::CalcCISMatrix(double** matrixCIS) const{
    this->OutputLog(this->messageStartCalcCISMatrix);
    double ompStartTime = omp_get_wtime();
+   boost::mpi::communicator* world = MolDS_mpi::MpiProcess::GetInstance()->GetCommunicator();
 
-   stringstream ompErrors;
-#pragma omp parallel for schedule(auto)
    for(int k=0; k<this->matrixCISdimension; k++){
-      try{
-         // single excitation from I-th (occupied)MO to A-th (virtual)MO
-         int moI = this->GetActiveOccIndex(*this->molecule, k);
-         int moA = this->GetActiveVirIndex(*this->molecule, k);
+      // single excitation from I-th (occupied)MO to A-th (virtual)MO
+      int moI = this->GetActiveOccIndex(*this->molecule, k);
+      int moA = this->GetActiveVirIndex(*this->molecule, k);
+      if(k%world->size() != world->rank()){continue;}
 
-         for(int l=k; l<this->matrixCISdimension; l++){
+      stringstream ompErrors;
+#pragma omp parallel for schedule(auto)
+      for(int l=k; l<this->matrixCISdimension; l++){
+         try{
             // single excitation from J-th (occupied)MO to B-th (virtual)MO
             int moJ = this->GetActiveOccIndex(*this->molecule, l);
             int moB = this->GetActiveVirIndex(*this->molecule, l);
@@ -2321,16 +2323,38 @@ void ZindoS::CalcCISMatrix(double** matrixCIS) const{
             matrixCIS[k][l] = value;
             // End of the slow algorith. */
          }
-      }
-      catch(MolDSException ex){
+         catch(MolDSException ex){
 #pragma omp critical
-         ompErrors << ex.what() << endl ;
+            ompErrors << ex.what() << endl ;
+         }
+      } // end of l-loop
+      // Exception throwing for omp-region
+      if(!ompErrors.str().empty()){
+         throw MolDSException(ompErrors.str());
       }
    } // end of k-loop
-   // Exception throwing for omp-region
-   if(!ompErrors.str().empty()){
-      throw MolDSException(ompErrors.str());
+
+
+   // communication to collect all matrix data on rank 0
+   if(world->rank() == 0){
+      // receive the matrix data from other ranks
+      for(int k=0; k<this->matrixCISdimension; k++){
+         if(k%world->size() == 0){continue;}
+         int source = k%world->size();
+         int tag = k;
+         world->recv(source, tag, matrixCIS[k], this->matrixCISdimension);
+      }
+   }
+   else{
+      // send the matrix data to rank-0
+      for(int k=0; k<this->matrixCISdimension; k++){
+         if(k%world->size() != world->rank()){continue;}
+         int dest = 0;
+         int tag = k;
+         world->send(dest, tag, matrixCIS[k], this->matrixCISdimension);
+      }
    }
+
    double ompEndTime = omp_get_wtime();
    this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeCalcCISMarix.c_str()
                                                 % (ompEndTime - ompStartTime)