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root/OpenMD/trunk/src/restraints/RestraintForceManager.cpp
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Comparing trunk/src/restraints/RestraintForceManager.cpp (file contents):
Revision 2019 by gezelter, Thu Mar 6 19:34:22 2014 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

# Line 225 | Line 225 | namespace OpenMD {
225          evaluator.loadScriptString(objectSelection);
226          seleMan.setSelectionSet(evaluator.evaluate());        
227          int selectionCount = seleMan.getSelectionCount();
228 <        
228 >
229 > #ifdef IS_MPI    
230 >        MPI_Allreduce(MPI_IN_PLACE, &selectionCount, 1, MPI_INT, MPI_SUM,
231 >                      MPI_COMM_WORLD);
232 > #endif
233 >                
234          sprintf(painCave.errMsg,
235                  "Restraint Info: The specified restraint objectSelection,\n"
236                  "\t\t%s\n"
# Line 314 | Line 319 | namespace OpenMD {
319    void RestraintForceManager::calcForces(){
320  
321      ForceManager::calcForces();    
322 <    RealType restPot_local, restPot;
322 >    RealType restPot(0.0);
323  
324 <    restPot_local = doRestraints(1.0);
324 >    restPot = doRestraints(1.0);
325  
326   #ifdef IS_MPI    
327 <    MPI_Allreduce(&restPot_local, &restPot, 1,
328 <                  MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
324 < #else
325 <    restPot = restPot_local;
327 >    MPI_Allreduce(MPI_IN_PLACE, &restPot, 1, MPI_REALTYPE, MPI_SUM,
328 >                  MPI_COMM_WORLD);
329   #endif
330 +
331      currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
332      RealType pot = currSnapshot_->getLongRangePotential();
333      pot += restPot;
# Line 411 | Line 415 | namespace OpenMD {
415          index++;
416        }
417        
418 <      unscaledPotential_ += mRest->getUnscaledPotential();
418 >      unscaledPotential_ += mRest->getUnscaledPotential();      
419  
416 –      restInfo = mRest->getRestraintInfo();
417 –
420        // only collect data on restraints that we're going to print:
421        if (mRest->getPrintRestraint())
422 +        restInfo = mRest->getRestraintInfo();
423          restInfo_.push_back(restInfo);
424      }
425  
# Line 476 | Line 479 | namespace OpenMD {
479  
480        unscaledPotential_ += oRest->getUnscaledPotential();
481  
479 –      restInfo = oRest->getRestraintInfo();
480 –
482        // only collect data on restraints that we're going to print:
483        if (oRest->getPrintRestraint())
484 +        restInfo = oRest->getRestraintInfo();      
485          restInfo_.push_back(restInfo);
486      }
487  

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