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root/OpenMD/trunk/src/brains/ForceManager.cpp
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Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 1915 by gezelter, Mon Jul 29 17:55:17 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 666 | Line 667 | namespace OpenMD {
667      DataStorage* config = &(curSnapshot->atomData);
668      DataStorage* cgConfig = &(curSnapshot->cgData);
669  
670 +
671      //calculate the center of mass of cutoff group
672  
673      SimInfo::MoleculeIterator mi;
# Line 709 | Line 711 | namespace OpenMD {
711      RealType dVdFQ1(0.0);
712      RealType dVdFQ2(0.0);
713      potVec longRangePotential(0.0);
714 +    RealType reciprocalPotential(0.0);
715      potVec workPot(0.0);
716      potVec exPot(0.0);
717      Vector3d eField1(0.0);
# Line 769 | Line 772 | namespace OpenMD {
772          rgrpsq = d_grp.lengthSquare();
773  
774          if (rgrpsq < rCutSq) {
772 –
775            if (iLoop == PAIR_LOOP) {
776              vij = 0.0;
777              fij.zero();
# Line 826 | Line 828 | namespace OpenMD {
828                
829                  r = sqrt( *(idat.r2) );
830                  idat.rij = &r;
831 <              
831 >
832                  if (iLoop == PREPAIR_LOOP) {
833                    interactionMan_->doPrePair(idat);
834                  } else {
# Line 926 | Line 928 | namespace OpenMD {
928      // collects pairwise information
929      fDecomp_->collectData();
930      if (cutoffMethod_ == EWALD_FULL) {
931 <      interactionMan_->doReciprocalSpaceSum();
931 >      interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
932 >
933 >      curSnapshot->setReciprocalPotential(reciprocalPotential);
934      }
935          
936      if (info_->requiresSelfCorrection()) {
# Line 949 | Line 953 | namespace OpenMD {
953  
954    }
955  
952 –  
956    void ForceManager::postCalculation() {
957  
958      vector<Perturbation*>::iterator pi;
# 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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