Commit: 818ce73c2dbee2a9d4abe90b95ef3851ad51457d - MolDS (git)

Commit MetaInfo

• Révision: 818ce73c2dbee2a9d4abe90b95ef3851ad51457d (tree)
• l'heure: 2014-02-20 09:22:22
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

Mndo::CalcTwoElecsAtomEpcCores is omp-parallelized. #32469

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1662 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/mndo/Mndo.cpp

Modification

--- a/src/mndo/Mndo.cpp
+++ b/src/mndo/Mndo.cpp
@@ -3691,7 +3691,7 @@ void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores,
    for(int a=0; a<totalNumberAtoms; a++){
       int calcRank = a%mpiSize;
       if(mpiRank == calcRank){
-//#pragma omp parallel 
+#pragma omp parallel 
          {
             double**** diatomicTwoElecsTwoCores    = NULL;
             double*    tmpDiatomicTwoElecsTwoCores = NULL;
@@ -3706,7 +3706,7 @@ void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores,
                MallocerFreer::GetInstance()->Malloc<double>(&tmpMatrixBC,                 dxy*dxy, dxy*dxy);
                MallocerFreer::GetInstance()->Malloc<double>(&tmpVectorBC,                 dxy*dxy*dxy*dxy);
                // note that terms with condition a==b are not needed to calculate. 
-//#pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE)
+#pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE)
                for(int b=0; b<totalNumberEpcs; b++){
                   const Atom& epc  = *molecule.GetEpcVect()[b];
                   this->CalcDiatomicTwoElecsTwoCores(diatomicTwoElecsTwoCores,