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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1923 by gezelter, Mon Aug 5 16:13:46 2013 UTC vs.
Revision 1969 by gezelter, Wed Feb 26 14:14:50 2014 UTC

# Line 637 | Line 637 | namespace OpenMD {
637      // Collect from all nodes.  This should eventually be moved into a
638      // SystemDecomposition, but this is a better place than in
639      // Thermo to do the collection.
640 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE,
641 <                              MPI::SUM);
642 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE,
643 <                              MPI::SUM);
644 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1,
645 <                              MPI::REALTYPE, MPI::SUM);
646 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1,
647 <                              MPI::REALTYPE, MPI::SUM);
640 >
641 >    MPI_Allreduce(MPI_IN_PLACE, &bondPotential, 1, MPI_REALTYPE,
642 >                  MPI_SUM, MPI_COMM_WORLD);
643 >    MPI_Allreduce(MPI_IN_PLACE, &bendPotential, 1, MPI_REALTYPE,
644 >                  MPI_SUM, MPI_COMM_WORLD);
645 >    MPI_Allreduce(MPI_IN_PLACE, &torsionPotential, 1,
646 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
647 >    MPI_Allreduce(MPI_IN_PLACE, &inversionPotential, 1,
648 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
649 >    // MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE,
650 >    //                           MPI::SUM);
651 >    // MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE,
652 >    //                           MPI::SUM);
653 >    // MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1,
654 >    //                           MPI::REALTYPE, MPI::SUM);
655 >    // MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1,
656 >    //                           MPI::REALTYPE, MPI::SUM);
657   #endif
658  
659      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
# Line 666 | Line 675 | namespace OpenMD {
675      DataStorage* config = &(curSnapshot->atomData);
676      DataStorage* cgConfig = &(curSnapshot->cgData);
677  
678 +
679      //calculate the center of mass of cutoff group
680  
681      SimInfo::MoleculeIterator mi;
# Line 709 | Line 719 | namespace OpenMD {
719      RealType dVdFQ1(0.0);
720      RealType dVdFQ2(0.0);
721      potVec longRangePotential(0.0);
722 <    potVec reciprocalPotential(0.0);
722 >    RealType reciprocalPotential(0.0);
723      potVec workPot(0.0);
724      potVec exPot(0.0);
725      Vector3d eField1(0.0);
# Line 770 | Line 780 | namespace OpenMD {
780          rgrpsq = d_grp.lengthSquare();
781  
782          if (rgrpsq < rCutSq) {
773 –
783            if (iLoop == PAIR_LOOP) {
784              vij = 0.0;
785              fij.zero();
# Line 827 | Line 836 | namespace OpenMD {
836                
837                  r = sqrt( *(idat.r2) );
838                  idat.rij = &r;
839 <              
839 >
840                  if (iLoop == PREPAIR_LOOP) {
841                    interactionMan_->doPrePair(idat);
842                  } else {
# Line 928 | Line 937 | namespace OpenMD {
937      fDecomp_->collectData();
938      if (cutoffMethod_ == EWALD_FULL) {
939        interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
940 +
941 +      curSnapshot->setReciprocalPotential(reciprocalPotential);
942      }
943          
944      if (info_->requiresSelfCorrection()) {
# Line 941 | Line 952 | namespace OpenMD {
952      fDecomp_->collectSelfData();
953  
954      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
955 <      *(fDecomp_->getPairwisePotential()) + reciprocalPotential;
955 >      *(fDecomp_->getPairwisePotential());
956  
957      curSnapshot->setLongRangePotential(longRangePotential);
958      
# Line 975 | Line 986 | namespace OpenMD {
986      }
987      
988   #ifdef IS_MPI
989 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
990 <                              MPI::REALTYPE, MPI::SUM);
989 >    MPI_Allreduce(MPI_IN_PLACE, stressTensor.getArrayPointer(), 9,
990 >      MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
991 >    // MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
992 >    //                           MPI::REALTYPE, MPI::SUM);
993   #endif
994      curSnapshot->setStressTensor(stressTensor);
995      

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