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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1924 by gezelter, Mon Aug 5 21:46:11 2013 UTC vs.
Revision 1987 by gezelter, Thu Apr 17 19:07:31 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   #endif
650  
651      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
# Line 710 | Line 711 | namespace OpenMD {
711      RealType dVdFQ1(0.0);
712      RealType dVdFQ2(0.0);
713      potVec longRangePotential(0.0);
714 <    potVec reciprocalPotential(0.0);
714 >    RealType reciprocalPotential(0.0);
715      potVec workPot(0.0);
716      potVec exPot(0.0);
717      Vector3d eField1(0.0);
# Line 928 | Line 929 | namespace OpenMD {
929      fDecomp_->collectData();
930      if (cutoffMethod_ == EWALD_FULL) {
931        interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
932 +
933 +      curSnapshot->setReciprocalPotential(reciprocalPotential);
934      }
935          
936      if (info_->requiresSelfCorrection()) {
# Line 941 | Line 944 | namespace OpenMD {
944      fDecomp_->collectSelfData();
945  
946      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
947 <      *(fDecomp_->getPairwisePotential()) + reciprocalPotential;
947 >      *(fDecomp_->getPairwisePotential());
948  
949      curSnapshot->setLongRangePotential(longRangePotential);
950      
# Line 975 | Line 978 | namespace OpenMD {
978      }
979      
980   #ifdef IS_MPI
981 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
982 <                              MPI::REALTYPE, MPI::SUM);
981 >    MPI_Allreduce(MPI_IN_PLACE, stressTensor.getArrayPointer(), 9,
982 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
983   #endif
984      curSnapshot->setStressTensor(stressTensor);
985      

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