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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1925 by gezelter, Wed Aug 7 15:24:16 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 977 | 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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