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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 1993 by gezelter, Tue Apr 29 17:32:31 2014 UTC

# Line 417 | Line 417 | namespace OpenMD {
417        if (doHeatFlux_) doParticlePot_ = true;
418  
419        doElectricField_ = info_->getSimParams()->getOutputElectricField();
420 +      doSitePotential_ = info_->getSimParams()->getOutputSitePotential();
421    
422      }
423  
# Line 637 | Line 638 | namespace OpenMD {
638      // Collect from all nodes.  This should eventually be moved into a
639      // SystemDecomposition, but this is a better place than in
640      // Thermo to do the collection.
641 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE,
642 <                              MPI::SUM);
643 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE,
644 <                              MPI::SUM);
645 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1,
646 <                              MPI::REALTYPE, MPI::SUM);
647 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1,
648 <                              MPI::REALTYPE, MPI::SUM);
641 >
642 >    MPI_Allreduce(MPI_IN_PLACE, &bondPotential, 1, MPI_REALTYPE,
643 >                  MPI_SUM, MPI_COMM_WORLD);
644 >    MPI_Allreduce(MPI_IN_PLACE, &bendPotential, 1, MPI_REALTYPE,
645 >                  MPI_SUM, MPI_COMM_WORLD);
646 >    MPI_Allreduce(MPI_IN_PLACE, &torsionPotential, 1,
647 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
648 >    MPI_Allreduce(MPI_IN_PLACE, &inversionPotential, 1,
649 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
650   #endif
651  
652      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
# Line 710 | Line 712 | namespace OpenMD {
712      RealType dVdFQ1(0.0);
713      RealType dVdFQ2(0.0);
714      potVec longRangePotential(0.0);
715 <    potVec reciprocalPotential(0.0);
715 >    RealType reciprocalPotential(0.0);
716      potVec workPot(0.0);
717      potVec exPot(0.0);
718      Vector3d eField1(0.0);
719      Vector3d eField2(0.0);
720 +    RealType sPot1(0.0);
721 +    RealType sPot2(0.0);
722 +                  
723      vector<int>::iterator ia, jb;
724  
725      int loopStart, loopEnd;
# Line 730 | Line 735 | namespace OpenMD {
735      idat.dVdFQ1 = &dVdFQ1;
736      idat.dVdFQ2 = &dVdFQ2;
737      idat.eField1 = &eField1;
738 <    idat.eField2 = &eField2;  
738 >    idat.eField2 = &eField2;
739 >    idat.sPot1 = &sPot1;
740 >    idat.sPot2 = &sPot2;
741      idat.f1 = &f1;
742      idat.sw = &sw;
743      idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
744      idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
745      idat.doParticlePot = doParticlePot_;
746      idat.doElectricField = doElectricField_;
747 +    idat.doSitePotential = doSitePotential_;
748      sdat.doParticlePot = doParticlePot_;
749      
750      loopEnd = PAIR_LOOP;
# Line 776 | Line 784 | namespace OpenMD {
784              fij.zero();
785              eField1.zero();
786              eField2.zero();
787 +            sPot1 = 0.0;
788 +            sPot2 = 0.0;
789            }
790            
791            in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
# Line 928 | Line 938 | namespace OpenMD {
938      fDecomp_->collectData();
939      if (cutoffMethod_ == EWALD_FULL) {
940        interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
941 +
942 +      curSnapshot->setReciprocalPotential(reciprocalPotential);
943      }
944          
945      if (info_->requiresSelfCorrection()) {
# Line 941 | Line 953 | namespace OpenMD {
953      fDecomp_->collectSelfData();
954  
955      longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
956 <      *(fDecomp_->getPairwisePotential()) + reciprocalPotential;
956 >      *(fDecomp_->getPairwisePotential());
957  
958      curSnapshot->setLongRangePotential(longRangePotential);
959      
# Line 975 | Line 987 | namespace OpenMD {
987      }
988      
989   #ifdef IS_MPI
990 <    MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
991 <                              MPI::REALTYPE, MPI::SUM);
990 >    MPI_Allreduce(MPI_IN_PLACE, stressTensor.getArrayPointer(), 9,
991 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
992   #endif
993      curSnapshot->setStressTensor(stressTensor);
994      

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