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root/OpenMD/trunk/src/constraints/ZconstraintForceManager.cpp
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Comparing trunk/src/constraints/ZconstraintForceManager.cpp (file contents):
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC vs.
Revision 2067 by gezelter, Thu Mar 5 15:35:37 2015 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43 + #ifdef IS_MPI
44 + #include <mpi.h>
45 + #endif
46   #include <cmath>
47   #include "constraints/ZconstraintForceManager.hpp"
48   #include "integrators/Integrator.hpp"
49   #include "utils/simError.h"
50   #include "utils/PhysicalConstants.hpp"
51   #include "utils/StringUtils.hpp"
49 – #ifdef IS_MPI
50 – #include <mpi.h>
51 – #endif
52  
53   namespace OpenMD {
54    ZconstraintForceManager::ZconstraintForceManager(SimInfo* info): ForceManager(info), infiniteTime(1e31) {
# Line 161 | Line 161 | namespace OpenMD {
161   #ifndef IS_MPI
162      totMassUnconsMols_ = totMassUnconsMols_local;
163   #else
164 <    MPI::COMM_WORLD.Allreduce(&totMassUnconsMols_local, &totMassUnconsMols_, 1,
165 <                              MPI::REALTYPE, MPI::SUM);
164 >    MPI_Allreduce(&totMassUnconsMols_local, &totMassUnconsMols_, 1,
165 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
166   #endif
167  
168      // creat zconsWriter  
# Line 326 | Line 326 | namespace OpenMD {
326   #ifndef IS_MPI
327      pzMovingMols = pzMovingMols_local;
328   #else
329 <    MPI::COMM_WORLD.Allreduce(&pzMovingMols_local, &pzMovingMols, 1,
330 <                              MPI::REALTYPE, MPI::SUM);
329 >    MPI_Allreduce(&pzMovingMols_local, &pzMovingMols, 1,
330 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
331   #endif
332  
333      RealType vzMovingMols = pzMovingMols / (totMassMovingZMols_ + totMassUnconsMols_);
# Line 397 | Line 397 | namespace OpenMD {
397  
398      //calculate total z-constraint force
399   #ifdef IS_MPI
400 <    MPI::COMM_WORLD.Allreduce(&totalFZ_local, &totalFZ, 1,
401 <                              MPI::REALTYPE, MPI::SUM);
400 >    MPI_Allreduce(&totalFZ_local, &totalFZ, 1,
401 >                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
402   #else
403      totalFZ = totalFZ_local;
404   #endif
# Line 481 | Line 481 | namespace OpenMD {
481   #ifndef IS_MPI
482      totalFZ = totalFZ_local;
483   #else
484 <    MPI::COMM_WORLD.Allreduce(&totalFZ_local, &totalFZ, 1, MPI::REALTYPE,
485 <                              MPI::SUM);
484 >    MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_REALTYPE,
485 >                  MPI_SUM, MPI_COMM_WORLD);
486   #endif
487  
488      //modify the forces of unconstrained molecules
# Line 554 | Line 554 | namespace OpenMD {
554   #ifndef IS_MPI
555      changed = changed_local;
556   #else
557 <    MPI::COMM_WORLD.Allreduce(&changed_local, &changed, 1, MPI::INT, MPI::SUM);
557 >    MPI_Allreduce(&changed_local, &changed, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
558   #endif
559  
560      return (changed > 0);
# Line 567 | Line 567 | namespace OpenMD {
567   #ifndef IS_MPI
568      havingFixed = havingFixed_local;
569   #else
570 <    MPI::COMM_WORLD.Allreduce(&havingFixed_local, &havingFixed, 1,
571 <                              MPI::INT, MPI::SUM);
570 >    MPI_Allreduce(&havingFixed_local, &havingFixed, 1,
571 >                  MPI_INT, MPI_SUM, MPI_COMM_WORLD);
572   #endif
573  
574      return havingFixed > 0;
# Line 584 | Line 584 | namespace OpenMD {
584   #ifndef IS_MPI
585      havingMoving = havingMoving_local;
586   #else
587 <    MPI::COMM_WORLD.Allreduce(&havingMoving_local, &havingMoving, 1,
588 <                              MPI::INT, MPI::SUM);
587 >    MPI_Allreduce(&havingMoving_local, &havingMoving, 1,
588 >                  MPI_INT, MPI_SUM, MPI_COMM_WORLD);
589   #endif
590  
591      return havingMoving > 0;
# Line 600 | Line 600 | namespace OpenMD {
600      }
601      
602   #ifdef IS_MPI
603 <    MPI::COMM_WORLD.Allreduce(&totMassMovingZMols_local, &totMassMovingZMols_,
604 <                              1, MPI::REALTYPE, MPI::SUM);
603 >    MPI_Allreduce(&totMassMovingZMols_local, &totMassMovingZMols_,
604 >                  1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
605   #else
606      totMassMovingZMols_ = totMassMovingZMols_local;
607   #endif
# Line 625 | Line 625 | namespace OpenMD {
625    }
626  
627    void ZconstraintForceManager::updateZPos(){
628 –    RealType curTime = currSnapshot_->getTime();
628      std::list<ZconstraintMol>::iterator i;
629      for ( i = fixedZMols_.begin(); i !=  fixedZMols_.end(); ++i) {
630        i->param.zTargetPos += zconsGap_;    
# Line 648 | Line 647 | namespace OpenMD {
647      zTargetPos = com[whichDirection];
648   #else
649      int whicProc = info_->getMolToProc(index);
650 <    MPI::COMM_WORLD.Bcast(&zTargetPos, 1, MPI::REALTYPE, whicProc);
650 >    MPI_Bcast(&zTargetPos, 1, MPI_REALTYPE, whicProc, MPI_COMM_WORLD);
651   #endif
652      return zTargetPos;
653    }

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