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root/OpenMD/branches/development/src/brains/ForceManager.cpp
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Comparing branches/development/src/brains/ForceManager.cpp (file contents):
Revision 1569 by gezelter, Thu May 26 13:55:04 2011 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC

# Line 47 | Line 47
47   * @version 1.0
48   */
49  
50 +
51   #include "brains/ForceManager.hpp"
52   #include "primitives/Molecule.hpp"
53   #define __OPENMD_C
# Line 58 | Line 59
59   #include "nonbonded/NonBondedInteraction.hpp"
60   #include "parallel/ForceMatrixDecomposition.hpp"
61  
62 + #include <cstdio>
63 + #include <iostream>
64 + #include <iomanip>
65 +
66   using namespace std;
67   namespace OpenMD {
68    
69    ForceManager::ForceManager(SimInfo * info) : info_(info) {
70 <
71 < #ifdef IS_MPI
72 <    fDecomp_ = new ForceMatrixDecomposition(info_);
68 < #else
69 <    // fDecomp_ = new ForceSerialDecomposition(info);
70 < #endif
70 >    forceField_ = info_->getForceField();
71 >    interactionMan_ = new InteractionManager();
72 >    fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
73    }
74 +
75 +  /**
76 +   * setupCutoffs
77 +   *
78 +   * Sets the values of cutoffRadius, cutoffMethod, and cutoffPolicy
79 +   *
80 +   * cutoffRadius : realType
81 +   *  If the cutoffRadius was explicitly set, use that value.
82 +   *  If the cutoffRadius was not explicitly set:
83 +   *      Are there electrostatic atoms?  Use 12.0 Angstroms.
84 +   *      No electrostatic atoms?  Poll the atom types present in the
85 +   *      simulation for suggested cutoff values (e.g. 2.5 * sigma).
86 +   *      Use the maximum suggested value that was found.
87 +   *
88 +   * cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, SHIFTED_POTENTIAL)
89 +   *      If cutoffMethod was explicitly set, use that choice.
90 +   *      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
91 +   *
92 +   * cutoffPolicy : (one of MIX, MAX, TRADITIONAL)
93 +   *      If cutoffPolicy was explicitly set, use that choice.
94 +   *      If cutoffPolicy was not explicitly set, use TRADITIONAL
95 +   */
96 +  void ForceManager::setupCutoffs() {
97 +    
98 +    Globals* simParams_ = info_->getSimParams();
99 +    ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
100 +    
101 +    if (simParams_->haveCutoffRadius()) {
102 +      rCut_ = simParams_->getCutoffRadius();
103 +    } else {      
104 +      if (info_->usesElectrostaticAtoms()) {
105 +        sprintf(painCave.errMsg,
106 +                "ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
107 +                "\tOpenMD will use a default value of 12.0 angstroms"
108 +                "\tfor the cutoffRadius.\n");
109 +        painCave.isFatal = 0;
110 +        painCave.severity = OPENMD_INFO;
111 +        simError();
112 +        rCut_ = 12.0;
113 +      } else {
114 +        RealType thisCut;
115 +        set<AtomType*>::iterator i;
116 +        set<AtomType*> atomTypes;
117 +        atomTypes = info_->getSimulatedAtomTypes();        
118 +        for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
119 +          thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
120 +          rCut_ = max(thisCut, rCut_);
121 +        }
122 +        sprintf(painCave.errMsg,
123 +                "ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
124 +                "\tOpenMD will use %lf angstroms.\n",
125 +                rCut_);
126 +        painCave.isFatal = 0;
127 +        painCave.severity = OPENMD_INFO;
128 +        simError();
129 +      }
130 +    }
131 +
132 +    fDecomp_->setUserCutoff(rCut_);
133 +
134 +    map<string, CutoffMethod> stringToCutoffMethod;
135 +    stringToCutoffMethod["HARD"] = HARD;
136 +    stringToCutoffMethod["SWITCHED"] = SWITCHED;
137 +    stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;    
138 +    stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
139    
140 <  void ForceManager::calcForces() {
140 >    if (simParams_->haveCutoffMethod()) {
141 >      string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
142 >      map<string, CutoffMethod>::iterator i;
143 >      i = stringToCutoffMethod.find(cutMeth);
144 >      if (i == stringToCutoffMethod.end()) {
145 >        sprintf(painCave.errMsg,
146 >                "ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
147 >                "\tShould be one of: "
148 >                "HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
149 >                cutMeth.c_str());
150 >        painCave.isFatal = 1;
151 >        painCave.severity = OPENMD_ERROR;
152 >        simError();
153 >      } else {
154 >        cutoffMethod_ = i->second;
155 >      }
156 >    } else {
157 >      sprintf(painCave.errMsg,
158 >              "ForceManager::setupCutoffs: No value was set for the cutoffMethod.\n"
159 >              "\tOpenMD will use SHIFTED_FORCE.\n");
160 >      painCave.isFatal = 0;
161 >      painCave.severity = OPENMD_INFO;
162 >      simError();
163 >      cutoffMethod_ = SHIFTED_FORCE;        
164 >    }
165 >
166 >    map<string, CutoffPolicy> stringToCutoffPolicy;
167 >    stringToCutoffPolicy["MIX"] = MIX;
168 >    stringToCutoffPolicy["MAX"] = MAX;
169 >    stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;    
170 >
171 >    std::string cutPolicy;
172 >    if (forceFieldOptions_.haveCutoffPolicy()){
173 >      cutPolicy = forceFieldOptions_.getCutoffPolicy();
174 >    }else if (simParams_->haveCutoffPolicy()) {
175 >      cutPolicy = simParams_->getCutoffPolicy();
176 >    }
177 >
178 >    if (!cutPolicy.empty()){
179 >      toUpper(cutPolicy);
180 >      map<string, CutoffPolicy>::iterator i;
181 >      i = stringToCutoffPolicy.find(cutPolicy);
182 >
183 >      if (i == stringToCutoffPolicy.end()) {
184 >        sprintf(painCave.errMsg,
185 >                "ForceManager::setupCutoffs: Could not find chosen cutoffPolicy %s\n"
186 >                "\tShould be one of: "
187 >                "MIX, MAX, or TRADITIONAL\n",
188 >                cutPolicy.c_str());
189 >        painCave.isFatal = 1;
190 >        painCave.severity = OPENMD_ERROR;
191 >        simError();
192 >      } else {
193 >        cutoffPolicy_ = i->second;
194 >      }
195 >    } else {
196 >      sprintf(painCave.errMsg,
197 >              "ForceManager::setupCutoffs: No value was set for the cutoffPolicy.\n"
198 >              "\tOpenMD will use TRADITIONAL.\n");
199 >      painCave.isFatal = 0;
200 >      painCave.severity = OPENMD_INFO;
201 >      simError();
202 >      cutoffPolicy_ = TRADITIONAL;        
203 >    }
204 >    fDecomp_->setCutoffPolicy(cutoffPolicy_);
205 >  }
206 >
207 >  /**
208 >   * setupSwitching
209 >   *
210 >   * Sets the values of switchingRadius and
211 >   *  If the switchingRadius was explicitly set, use that value (but check it)
212 >   *  If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_
213 >   */
214 >  void ForceManager::setupSwitching() {
215 >    Globals* simParams_ = info_->getSimParams();
216 >
217 >    // create the switching function object:
218 >    switcher_ = new SwitchingFunction();
219      
220 +    if (simParams_->haveSwitchingRadius()) {
221 +      rSwitch_ = simParams_->getSwitchingRadius();
222 +      if (rSwitch_ > rCut_) {        
223 +        sprintf(painCave.errMsg,
224 +                "ForceManager::setupSwitching: switchingRadius (%f) is larger "
225 +                "than the cutoffRadius(%f)\n", rSwitch_, rCut_);
226 +        painCave.isFatal = 1;
227 +        painCave.severity = OPENMD_ERROR;
228 +        simError();
229 +      }
230 +    } else {      
231 +      rSwitch_ = 0.85 * rCut_;
232 +      sprintf(painCave.errMsg,
233 +              "ForceManager::setupSwitching: No value was set for the switchingRadius.\n"
234 +              "\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
235 +              "\tswitchingRadius = %f. for this simulation\n", rSwitch_);
236 +      painCave.isFatal = 0;
237 +      painCave.severity = OPENMD_WARNING;
238 +      simError();
239 +    }          
240 +    
241 +    // Default to cubic switching function.
242 +    sft_ = cubic;
243 +    if (simParams_->haveSwitchingFunctionType()) {
244 +      string funcType = simParams_->getSwitchingFunctionType();
245 +      toUpper(funcType);
246 +      if (funcType == "CUBIC") {
247 +        sft_ = cubic;
248 +      } else {
249 +        if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
250 +          sft_ = fifth_order_poly;
251 +        } else {
252 +          // throw error        
253 +          sprintf( painCave.errMsg,
254 +                   "ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
255 +                   "\tswitchingFunctionType must be one of: "
256 +                   "\"cubic\" or \"fifth_order_polynomial\".",
257 +                   funcType.c_str() );
258 +          painCave.isFatal = 1;
259 +          painCave.severity = OPENMD_ERROR;
260 +          simError();
261 +        }          
262 +      }
263 +    }
264 +    switcher_->setSwitchType(sft_);
265 +    switcher_->setSwitch(rSwitch_, rCut_);
266 +  }
267 +  
268 +  void ForceManager::initialize() {
269 +
270      if (!info_->isTopologyDone()) {
271        info_->update();
272        interactionMan_->setSimInfo(info_);
273        interactionMan_->initialize();
274 <      swfun_ = interactionMan_->getSwitchingFunction();
275 <      fDecomp_->distributeInitialData();
276 <      info_->prepareTopology();
274 >
275 >      // We want to delay the cutoffs until after the interaction
276 >      // manager has set up the atom-atom interactions so that we can
277 >      // query them for suggested cutoff values
278 >
279 >      setupCutoffs();
280 >      setupSwitching();
281 >
282 >      info_->prepareTopology();      
283      }
284 +
285 +    ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
286      
287 +    // Force fields can set options on how to scale van der Waals and electrostatic
288 +    // interactions for atoms connected via bonds, bends and torsions
289 +    // in this case the topological distance between atoms is:
290 +    // 0 = topologically unconnected
291 +    // 1 = bonded together
292 +    // 2 = connected via a bend
293 +    // 3 = connected via a torsion
294 +    
295 +    vdwScale_.reserve(4);
296 +    fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
297 +
298 +    electrostaticScale_.reserve(4);
299 +    fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
300 +
301 +    vdwScale_[0] = 1.0;
302 +    vdwScale_[1] = fopts.getvdw12scale();
303 +    vdwScale_[2] = fopts.getvdw13scale();
304 +    vdwScale_[3] = fopts.getvdw14scale();
305 +    
306 +    electrostaticScale_[0] = 1.0;
307 +    electrostaticScale_[1] = fopts.getelectrostatic12scale();
308 +    electrostaticScale_[2] = fopts.getelectrostatic13scale();
309 +    electrostaticScale_[3] = fopts.getelectrostatic14scale();    
310 +    
311 +    fDecomp_->distributeInitialData();
312 +
313 +    initialized_ = true;
314 +
315 +  }
316 +
317 +  void ForceManager::calcForces() {
318 +    
319 +    if (!initialized_) initialize();
320 +
321      preCalculation();  
322      shortRangeInteractions();
323      longRangeInteractions();
324 <    postCalculation();
88 <    
324 >    postCalculation();    
325    }
326    
327    void ForceManager::preCalculation() {
# Line 245 | Line 481 | namespace OpenMD {
481    
482    void ForceManager::longRangeInteractions() {
483  
248 –    // some of this initial stuff will go away:
484      Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
485      DataStorage* config = &(curSnapshot->atomData);
486      DataStorage* cgConfig = &(curSnapshot->cgData);
252 –    RealType* frc = config->getArrayPointer(DataStorage::dslForce);
253 –    RealType* pos = config->getArrayPointer(DataStorage::dslPosition);
254 –    RealType* trq = config->getArrayPointer(DataStorage::dslTorque);
255 –    RealType* A = config->getArrayPointer(DataStorage::dslAmat);
256 –    RealType* electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
257 –    RealType* particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
258 –    RealType* rc;    
487  
488 <    if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
489 <      rc = cgConfig->getArrayPointer(DataStorage::dslPosition);
488 >    //calculate the center of mass of cutoff group
489 >
490 >    SimInfo::MoleculeIterator mi;
491 >    Molecule* mol;
492 >    Molecule::CutoffGroupIterator ci;
493 >    CutoffGroup* cg;
494 >
495 >    if(info_->getNCutoffGroups() > 0){      
496 >      for (mol = info_->beginMolecule(mi); mol != NULL;
497 >           mol = info_->nextMolecule(mi)) {
498 >        for(cg = mol->beginCutoffGroup(ci); cg != NULL;
499 >            cg = mol->nextCutoffGroup(ci)) {
500 >          cg->updateCOM();
501 >        }
502 >      }      
503      } else {
504        // center of mass of the group is the same as position of the atom  
505        // if cutoff group does not exist
506 <      rc = pos;
266 <    }
267 <    
268 <    //initialize data before passing to fortran
269 <    RealType longRangePotential[N_INTERACTION_FAMILIES];
270 <    RealType lrPot = 0.0;
271 <    int isError = 0;
272 <
273 <    // dangerous to iterate over enums, but we'll live on the edge:
274 <    for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){
275 <      longRangePotential[i]=0.0; //Initialize array
506 >      cgConfig->position = config->position;
507      }
508  
509 <    // new stuff starts here:
279 <
509 >    fDecomp_->zeroWorkArrays();
510      fDecomp_->distributeData();
511 <
512 <    int cg1, cg2, atom1, atom2;
513 <    Vector3d d_grp, dag;
514 <    RealType rgrpsq, rgrp;
511 >    
512 >    int cg1, cg2, atom1, atom2, topoDist;
513 >    Vector3d d_grp, dag, d;
514 >    RealType rgrpsq, rgrp, r2, r;
515 >    RealType electroMult, vdwMult;
516      RealType vij;
517 <    Vector3d fij, fg;
518 <    pair<int, int> gtypes;
517 >    Vector3d fij, fg, f1;
518 >    tuple3<RealType, RealType, RealType> cuts;
519      RealType rCutSq;
520      bool in_switching_region;
521      RealType sw, dswdr, swderiv;
# Line 292 | Line 523 | namespace OpenMD {
523      InteractionData idat;
524      SelfData sdat;
525      RealType mf;
526 +    RealType lrPot;
527 +    RealType vpair;
528 +    potVec longRangePotential(0.0);
529 +    potVec workPot(0.0);
530  
531      int loopStart, loopEnd;
532  
533 +    idat.vdwMult = &vdwMult;
534 +    idat.electroMult = &electroMult;
535 +    idat.pot = &workPot;
536 +    sdat.pot = fDecomp_->getEmbeddingPotential();
537 +    idat.vpair = &vpair;
538 +    idat.f1 = &f1;
539 +    idat.sw = &sw;
540 +    idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
541 +    idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
542 +    
543      loopEnd = PAIR_LOOP;
544      if (info_->requiresPrepair() ) {
545        loopStart = PREPAIR_LOOP;
546      } else {
547        loopStart = PAIR_LOOP;
548      }
549 <
550 <    for (int iLoop = loopStart; iLoop < loopEnd; iLoop++) {
551 <      
549 >  
550 >    for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
551 >    
552        if (iLoop == loopStart) {
553          bool update_nlist = fDecomp_->checkNeighborList();
554          if (update_nlist)
555            neighborList = fDecomp_->buildNeighborList();
556 <      }
557 <
556 >      }      
557 >        
558        for (vector<pair<int, int> >::iterator it = neighborList.begin();
559               it != neighborList.end(); ++it) {
560 <        
560 >                
561          cg1 = (*it).first;
562          cg2 = (*it).second;
563 +        
564 +        cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
565  
319 –        gtypes = fDecomp_->getGroupTypes(cg1, cg2);
566          d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
567          curSnapshot->wrapVector(d_grp);        
568          rgrpsq = d_grp.lengthSquare();
323 –        rCutSq = groupCutoffMap[gtypes].first;
569  
570 +        rCutSq = cuts.second;
571 +
572          if (rgrpsq < rCutSq) {
573 <          *(idat.rcut) = groupCutoffMap[gtypes].second;
573 >          idat.rcut = &cuts.first;
574            if (iLoop == PAIR_LOOP) {
575              vij *= 0.0;
576              fij = V3Zero;
577            }
578            
579 <          in_switching_region = swfun_->getSwitch(rgrpsq, *(idat.sw), dswdr,
580 <                                                  rgrp);              
579 >          in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
580 >                                                     rgrp);
581 >              
582            atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
583            atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
584  
# Line 341 | Line 589 | namespace OpenMD {
589              for (vector<int>::iterator jb = atomListColumn.begin();
590                   jb != atomListColumn.end(); ++jb) {              
591                atom2 = (*jb);
592 <              
592 >            
593                if (!fDecomp_->skipAtomPair(atom1, atom2)) {
594 +                vpair = 0.0;
595 +                workPot = 0.0;
596 +                f1 = V3Zero;
597 +
598 +                fDecomp_->fillInteractionData(idat, atom1, atom2);
599                  
600 <                idat = fDecomp_->fillInteractionData(atom1, atom2);
600 >                topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
601 >                vdwMult = vdwScale_[topoDist];
602 >                electroMult = electrostaticScale_[topoDist];
603  
604                  if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
605 <                  *(idat.d) = d_grp;
606 <                  *(idat.r2) = rgrpsq;
605 >                  idat.d = &d_grp;
606 >                  idat.r2 = &rgrpsq;
607                  } else {
608 <                  *(idat.d) = fDecomp_->getInteratomicVector(atom1, atom2);
609 <                  curSnapshot->wrapVector( *(idat.d) );
610 <                  *(idat.r2) = idat.d->lengthSquare();
608 >                  d = fDecomp_->getInteratomicVector(atom1, atom2);
609 >                  curSnapshot->wrapVector( d );
610 >                  r2 = d.lengthSquare();
611 >                  idat.d = &d;
612 >                  idat.r2 = &r2;
613                  }
614                  
615 <                *(idat.rij) = sqrt( *(idat.r2) );
615 >                r = sqrt( *(idat.r2) );
616 >                idat.rij = &r;
617                
618                  if (iLoop == PREPAIR_LOOP) {
619                    interactionMan_->doPrePair(idat);
620                  } else {
621                    interactionMan_->doPair(idat);
622 <                  vij += *(idat.vpair);
623 <                  fij += *(idat.f1);
624 <                  tau -= outProduct( *(idat.d), *(idat.f1));
622 >                  fDecomp_->unpackInteractionData(idat, atom1, atom2);
623 >                  vij += vpair;
624 >                  fij += f1;
625 >                  tau -= outProduct( *(idat.d), f1);
626                  }
627                }
628              }
# Line 427 | Line 686 | namespace OpenMD {
686        if (iLoop == PREPAIR_LOOP) {
687          if (info_->requiresPrepair()) {            
688            fDecomp_->collectIntermediateData();
689 <          atomListLocal = fDecomp_->getAtomList();
690 <          for (vector<int>::iterator ia = atomListLocal.begin();
691 <               ia != atomListLocal.end(); ++ia) {              
433 <            atom1 = (*ia);            
434 <            sdat = fDecomp_->fillSelfData(atom1);
689 >
690 >          for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
691 >            fDecomp_->fillSelfData(sdat, atom1);
692              interactionMan_->doPreForce(sdat);
693            }
694 +          
695 +          
696            fDecomp_->distributeIntermediateData();        
697          }
698        }
# Line 442 | Line 701 | namespace OpenMD {
701      
702      fDecomp_->collectData();
703      
704 <    if (info_->requiresSkipCorrection() || info_->requiresSelfCorrection()) {
705 <      atomListLocal = fDecomp_->getAtomList();
706 <      for (vector<int>::iterator ia = atomListLocal.begin();
448 <           ia != atomListLocal.end(); ++ia) {              
449 <        atom1 = (*ia);    
704 >    if ( info_->requiresSkipCorrection() ) {
705 >      
706 >      for (int atom1 = 0; atom1 < fDecomp_->getNAtomsInRow(); atom1++) {
707  
708 <        if (info_->requiresSkipCorrection()) {
709 <          vector<int> skipList = fDecomp_->getSkipsForAtom(atom1);
710 <          for (vector<int>::iterator jb = skipList.begin();
711 <               jb != skipList.end(); ++jb) {              
712 <            atom2 = (*jb);
713 <            idat = fDecomp_->fillSkipData(atom1, atom2);
714 <            interactionMan_->doSkipCorrection(idat);
715 <          }
708 >        vector<int> skipList = fDecomp_->getSkipsForAtom( atom1 );
709 >        
710 >        for (vector<int>::iterator jb = skipList.begin();
711 >             jb != skipList.end(); ++jb) {        
712 >    
713 >          atom2 = (*jb);
714 >          fDecomp_->fillSkipData(idat, atom1, atom2);
715 >          interactionMan_->doSkipCorrection(idat);
716 >          fDecomp_->unpackSkipData(idat, atom1, atom2);
717 >
718          }
460 –          
461 –        if (info_->requiresSelfCorrection()) {
462 –          sdat = fDecomp_->fillSelfData(atom1);
463 –          interactionMan_->doSelfCorrection(sdat);
464 –        }
719        }
720      }
721 +    
722 +    if (info_->requiresSelfCorrection()) {
723  
724 <    // dangerous to iterate over enums, but we'll live on the edge:
725 <    for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){
726 <      lrPot += longRangePotential[i]; //Quick hack
724 >      for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {          
725 >        fDecomp_->fillSelfData(sdat, atom1);
726 >        interactionMan_->doSelfCorrection(sdat);
727 >      }
728 >
729      }
730 <        
730 >
731 >    longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
732 >      *(fDecomp_->getPairwisePotential());
733 >
734 >    lrPot = longRangePotential.sum();
735 >
736      //store the tau and long range potential    
737      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
738      curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY];

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