bool RNDMCOMP::run()
{
resetUpdateEngines();
//estimator does not need to collect data
Estimators->setCollectionMode(true);
Estimators->start(nBlocks);
for(int ip=0; ip<NumThreads; ip++)
Movers[ip]->startRun(nBlocks,false);
Timer myclock;
IndexType block = 0;
IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:(nBlocks+1)*nSteps;
do // block
{
Estimators->startBlock(nSteps);
for(int ip=0; ip<NumThreads; ip++)
Movers[ip]->startBlock(nSteps);
IndexType step = 0;
for(IndexType step=0; step< nSteps; ++step, CurrentStep+=BranchInterval)
{
#pragma omp parallel for
for(int ip=0; ip<NumThreads; ++ip)
{
int now=CurrentStep;
MCWalkerConfiguration::iterator
wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
for(int interval = 0; interval<BranchInterval-1; ++interval,++now)
Movers[ip]->advanceWalkers(wit,wit_end,false);
wClones[ip]->resetCollectables();
Movers[ip]->advanceWalkers(wit,wit_end,false);
Movers[ip]->setReleasedNodeMultiplicity(wit,wit_end);
if(QMCDriverMode[QMC_UPDATE_MODE] && now%updatePeriod == 0)
Movers[ip]->updateWalkers(wit, wit_end);
}//#pragma omp parallel
for(int ip=1; ip<NumThreads; ++ip)
{
for(int j=0; j<W.Collectables.size(); ++j)
W.Collectables[j]+=wClones[ip]->Collectables[j];
}
branchEngine->branch(CurrentStep,W, branchClones);
FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
}
// #pragma omp parallel for
// for(int ip=0; ip<NumThreads; ++ip)
// {
// MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
// Movers[ip]->resetbuffers(wit, wit_end);
// }
Estimators->stopBlock(acceptRatio());
block++;
recordBlock(block);
}
while(block<nBlocks && myclock.elapsed()<MaxCPUSecs);
//for(int ip=0; ip<NumThreads; ip++) Movers[ip]->stopRun();
for(int ip=0; ip<NumThreads; ip++)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
Estimators->stop();
return finalize(block);
}
bool VMCSingleOMP::run()
{
resetRun();
//start the main estimator
Estimators->start(nBlocks);
#pragma omp parallel
{
int now=0;
#pragma omp for
for(int ip=0; ip<NumThreads; ++ip)
Movers[ip]->startRun(nBlocks,false);
for(int block=0;block<nBlocks; ++block)
{
#pragma omp for
for(int ip=0; ip<NumThreads; ++ip)
{
IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:(nBlocks+1)*nSteps;
//assign the iterators and resuse them
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
Movers[ip]->startBlock(nSteps);
int now_loc=now;
for(int step=0; step<nSteps;++step)
{
Movers[ip]->advanceWalkers(wit,wit_end,false);
Movers[ip]->accumulate(wit,wit_end);
++now_loc;
if(now_loc%updatePeriod==0) Movers[ip]->updateWalkers(wit,wit_end);
if(now_loc%myPeriod4WalkerDump==0) wClones[ip]->saveEnsemble(wit,wit_end);
}
Movers[ip]->stopBlock();
}//end-of-parallel for
//increase now
now+=nSteps;
#pragma omp master
{
CurrentStep+=nSteps;
Estimators->stopBlock(estimatorClones);
recordBlock(block+1);
}//end of mater
}//block
}//end of parallel
Estimators->stop(estimatorClones);
//copy back the random states
for(int ip=0; ip<NumThreads; ++ip)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
//finalize a qmc section
return finalize(nBlocks);
}
void WalkerControlBase::setWalkerID(MCWalkerConfiguration& walkers)
{
start(); //do the normal start
MCWalkerConfiguration::iterator wit(walkers.begin());
MCWalkerConfiguration::iterator wit_end(walkers.end());
for(; wit != wit_end; ++wit)
{
if((*wit)->ID==0)
{
(*wit)->ID=(++NumWalkersCreated)*NumContexts+MyContext;
(*wit)->ParentID=(*wit)->ID;
}
}
}
void RNDMCOMP::resetUpdateEngines()
{
ReportEngine PRE("RNDMCOMP","resetUpdateEngines");
Timer init_timer;
makeClones(W,Psi,H);
if(Movers.empty())
{
//load walkers
W.loadEnsemble();
for(int ip=1;ip<NumThreads;++ip) wClones[ip]->loadEnsemble(W);
if (useAlternate=="yes")
branchEngine->initWalkerController(W,false,false);
//branchEngine->initWalkerController(W,Tau,false,false);
else
branchEngine->initWalkerController(W,false,true);
//branchEngine->initWalkerController(W,Tau,false,true);
branchEngine->setRN(true);
//if(QMCDriverMode[QMC_UPDATE_MODE]) W.clearAuxDataSet();
Movers.resize(NumThreads,0);
branchClones.resize(NumThreads,0);
Rng.resize(NumThreads,0);
estimatorClones.resize(NumThreads,0);
FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
bool klw=(KillWalker=="yes");
{//log file
ostringstream o;
o << " Initial partition of walkers on a node: ";
std::copy(wPerNode.begin(),wPerNode.end(),ostream_iterator<int>(o," "));
o << "\n";
o << "Killing Walkers at nodes " << (useAlternate!="yes") <<endl;
o << "Running the released node driver."<<endl;
app_log() << o.str();
}
#pragma omp parallel for
for(int ip=0; ip<NumThreads; ++ip)
{
estimatorClones[ip]= new EstimatorManager(*Estimators);
estimatorClones[ip]->setCollectionMode(false);
Rng[ip]=new RandomGenerator_t(*RandomNumberControl::Children[ip]);
hClones[ip]->setRandomGenerator(Rng[ip]);
branchClones[ip] = new BranchEngineType(*branchEngine);
// Movers[ip] = new RNDMCUpdatePbyPWithRejectionFast(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
if (useAlternate=="yes")
Movers[ip] = new RNDMCUpdatePbyPAlternate(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
else
Movers[ip] = new RNDMCUpdatePbyPCeperley(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
Movers[ip]->put(qmcNode);
Movers[ip]->resetRun(branchClones[ip],estimatorClones[ip]);
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
Movers[ip]->initWalkersForPbyP(wit, wit_end);
}
}
// branchEngine->checkParameters(W);
if(BranchInterval<0) BranchInterval=1;
{
ostringstream o;
if (useAlternate=="yes") o << " Using Alternate Mover"<<endl;
else o << " Using Ceperley Mover"<<endl;
o << " BranchInterval = " << BranchInterval << "\n";
o << " Steps per block = " << nSteps << "\n";
o << " Number of blocks = " << nBlocks << "\n";
app_log() << endl << o.str() << endl;
}
app_log() << " RNDMC Engine Initialization = " << init_timer.elapsed() << " secs " << endl;
}
bool DMCOMPOPT::run()
{
bool variablePop = (Reconfiguration == "no");
resetUpdateEngines();
//estimator does not need to collect data
Estimators->setCollectionMode(true);
Estimators->start(nBlocks);
for(int ip=0; ip<NumThreads; ip++)
Movers[ip]->startRun(nBlocks,false);
Timer myclock;
IndexType block = 0;
IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:(nBlocks+1)*nSteps;
int nsampls(0);
int g_nsampls(0);
do // block
{
Estimators->startBlock(nSteps);
for(int ip=0; ip<NumThreads; ip++)
Movers[ip]->startBlock(nSteps);
IndexType step = 0;
for(IndexType step=0; step< nSteps; ++step, CurrentStep+=BranchInterval)
{
#pragma omp parallel
{
int ip=omp_get_thread_num();
int now=CurrentStep;
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_first(W.begin()+wPerNode[ip]), wit2(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
for(int interval = 0; interval<BranchInterval-1; ++interval,++now)
{
Movers[ip]->advanceWalkers(wit,wit_end,false);
while(wit2!=wit_end)
{
(**wit2).addPropertyHistoryPoint(Eindx,(**wit2).getPropertyBase()[LOCALENERGY]);
wit2++;
}
wit2=wit_first;
if (Period4WalkerDump&&((now+1)%myPeriod4WalkerDump==0))
{
wClones[ip]->saveEnsemble(wit2,wit_end);
#pragma omp master
nsampls+=W.getActiveWalkers();
}
}
wClones[ip]->resetCollectables();
Movers[ip]->advanceWalkers(wit,wit_end,false);
wit2=wit_first;
while(wit2!=wit_end)
{
(**wit2).addPropertyHistoryPoint(Eindx,(**wit2).getPropertyBase()[LOCALENERGY]);
wit2++;
}
wit2=wit_first;
if (myPeriod4WalkerDump&&((now+1)%myPeriod4WalkerDump==0))
{
wClones[ip]->saveEnsemble(wit2,wit_end);
#pragma omp master
nsampls+=W.getActiveWalkers();
}
Movers[ip]->setMultiplicity(wit,wit_end);
if(QMCDriverMode[QMC_UPDATE_MODE] && now%updatePeriod == 0)
Movers[ip]->updateWalkers(wit, wit_end);
}//#pragma omp parallel
}
// branchEngine->debugFWconfig();
#pragma omp parallel for
for (int ip=0; ip<NumThreads; ++ip)
{
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
while (wit!=wit_end)
{
Walker_t& thisWalker(**wit);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
wClones[ip]->loadWalker(thisWalker,true);
psiClones[ip]->copyFromBuffer(*wClones[ip],w_buffer);
vector<RealType> Dsaved(NumOptimizables,0);
vector<RealType> HDsaved(NumOptimizables,0);
psiClones[ip]->evaluateDerivatives(*wClones[ip],dummyOptVars[ip],Dsaved,HDsaved,true);//SH like deriv style
#pragma omp critical
fillComponentMatrices(Dsaved,HDsaved,thisWalker);
wit++;
}
}
branchEngine->branch(CurrentStep,W, branchClones);
if(variablePop)
FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
Estimators->stopBlock(acceptRatio());
block++;
recordBlock(block);
g_nsampls=nsampls;
myComm->allreduce(g_nsampls);
}
while(((block<nBlocks) || (g_nsampls<nTargetSamples)) && myclock.elapsed()<MaxCPUSecs);
//for(int ip=0; ip<NumThreads; ip++) Movers[ip]->stopRun();
for(int ip=0; ip<NumThreads; ip++)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
// adding weight index
MCWalkerConfiguration::iterator wit(W.begin()), wit_end(W.end());
while(wit!=wit_end)
{
(**wit).deletePropertyHistory();
wit++;
}
Estimators->stop();
return finalize(block);
}
void DMCOMPOPT::resetUpdateEngines()
{
ReportEngine PRE("DMCOMPOPT","resetUpdateEngines");
resetComponents(qmcNode);
bool fixW = (Reconfiguration == "yes");
Timer init_timer;
// HACK HACK HACK
// This is so ugly it's probably a crime. It must be fixed.
if(firsttime)
{
// for(int ip=1; ip<NumThreads; ++ip)
// {
// delete wClones[ip];
// delete psiClones[ip];
// delete hClones[ip];
// }
// wClones.resize(0);
wClones.clear();
psiClones.clear();
hClones.clear();
firsttime=false;
}
for (int ip=0; ip<NumThreads; ++ip)
{
opt_variables_type dummy;
psiClones[ip]->checkInVariables(dummy);
dummy.resetIndex();
psiClones[ip]->checkOutVariables(dummy);
dummyOptVars.push_back(dummy);
}
NumOptimizables=dummyOptVars[0].size();
resizeForOpt(NumOptimizables);
makeClones(W,Psi,H);
if(Movers.empty())
{
// //load walkers
Eindx = W.addPropertyHistory(wlen);
W.loadEnsemble(wClones);
for(int ip=1; ip<NumThreads; ++ip)
wClones[ip]->addPropertyHistory(wlen);
// m_param.put(qmcNode);
// put(qmcNode);
// //app_log()<<"DMCOMPOPT::resetComponents"<<endl;
// Estimators->reset();
// branchEngine->resetRun(qmcNode);
// branchEngine->checkParameters(W);
branchEngine->initWalkerController(W,fixW,false);
//if(QMCDriverMode[QMC_UPDATE_MODE]) W.clearAuxDataSet();
Movers.resize(NumThreads,0);
branchClones.resize(NumThreads,0);
Rng.resize(NumThreads,0);
estimatorClones.resize(NumThreads,0);
FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
{
//log file
ostringstream o;
o << " Initial partition of walkers on a node: ";
std::copy(wPerNode.begin(),wPerNode.end(),ostream_iterator<int>(o," "));
o << "\n";
if(QMCDriverMode[QMC_UPDATE_MODE])
o << " Updates by particle-by-particle moves";
else
o << " Updates by walker moves";
if(UseFastGrad == "yes")
o << " using fast gradient version ";
else
o << " using full-ratio version ";
if(KillNodeCrossing)
o << "\n Walkers are killed when a node crossing is detected";
else
o << "\n DMC moves are rejected when a node crossing is detected";
app_log() << o.str() << endl;
}
#pragma omp parallel for
for(int ip=0; ip<NumThreads; ++ip)
{
estimatorClones[ip]= new EstimatorManager(*Estimators);
estimatorClones[ip]->setCollectionMode(false);
Rng[ip]=new RandomGenerator_t(*RandomNumberControl::Children[ip]);
hClones[ip]->setRandomGenerator(Rng[ip]);
branchClones[ip] = new BranchEngineType(*branchEngine);
if(QMCDriverMode[QMC_UPDATE_MODE])
{
if(UseFastGrad == "yes")
Movers[ip] = new DMCUpdatePbyPWithRejectionFast(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
else
Movers[ip] = new DMCUpdatePbyPWithRejection(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
// Movers[ip]->put(qmcNode);
// Movers[ip]->resetRun(branchClones[ip],estimatorClones[ip]);
// Movers[ip]->initWalkersForPbyP(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1]);
}
else
{
if(KillNodeCrossing)
Movers[ip] = new DMCUpdateAllWithKill(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
else
Movers[ip] = new DMCUpdateAllWithRejection(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
// Movers[ip]->put(qmcNode);
// Movers[ip]->resetRun(branchClones[ip],estimatorClones[ip]);
// Movers[ip]->initWalkers(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1]);
}
}
// #pragma omp parallel for
// for (int ip=0; ip<NumThreads; ++ip)
// {
// MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
// while (wit!=wit_end)
// {
// Walker_t& thisWalker(**wit);
// Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
// wClones[ip]->loadWalker(thisWalker,true);
// psiClones[ip]->copyFromBuffer(*wClones[ip],w_buffer);
// psiClones[ip]->updateBuffer(*wClones[ip],w_buffer,true);
// wit++;
// }
// }
}
#pragma omp parallel for
for(int ip=0; ip<NumThreads; ++ip)
{
if(QMCDriverMode[QMC_UPDATE_MODE])
{
Movers[ip]->put(qmcNode);
Movers[ip]->resetRun(branchClones[ip],estimatorClones[ip]);
Movers[ip]->initWalkersForPbyP(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1]);
}
else
{
Movers[ip]->put(qmcNode);
Movers[ip]->resetRun(branchClones[ip],estimatorClones[ip]);
Movers[ip]->initWalkers(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1]);
}
}
// adding weight index
MCWalkerConfiguration::iterator wit(W.begin()), wit_end(W.end());
(**wit).addPropertyHistory(wlen);
wit++;
while(wit!=wit_end)
{
(**wit).addPropertyHistory(wlen);
wit++;
}
std::vector<IndexType> samples_th(omp_get_max_threads(),0);
myPeriod4WalkerDump=(Period4WalkerDump>0)?Period4WalkerDump:(nBlocks+1)*nSteps;
samples_this_node = nTargetSamples/myComm->size();
if (nTargetSamples%myComm->size() > myComm->rank())
samples_this_node+=1;
int samples_each_thread = samples_this_node/omp_get_max_threads();
for (int ip=0; ip<omp_get_max_threads(); ++ip)
samples_th[ip]=samples_each_thread;
if(samples_this_node%omp_get_max_threads())
for (int ip=0; ip < samples_this_node%omp_get_max_threads(); ++ip)
samples_th[ip] +=1;
int ndumps = std::max(samples_this_node/W.getActiveWalkers() + 1,2);
myPeriod4WalkerDump = nBlocks*nSteps/ndumps;
app_log() << " Samples are dumped every " << myPeriod4WalkerDump << " steps " << endl;
app_log() << " Total Sample Size =" << nTargetSamples << endl;
app_log() << " Nodes Sample Size =" << samples_this_node << endl;
for (int ip=0; ip<NumThreads; ++ip)
app_log() << " Sample size for thread " <<ip<<" = " << samples_th[ip] << endl;
#pragma omp critical
for(int ip=0; ip<NumThreads; ++ip)
{
wClones[ip]->clearEnsemble();
wClones[ip]->setNumSamples(samples_th[ip]);
}
t= Movers[0]->getTau();
clearComponentMatrices();
branchEngine->checkParameters(W);
int mxage=mover_MaxAge;
if(fixW)
{
if(BranchInterval<0)
BranchInterval=nSteps;
mxage=(mover_MaxAge<0)?0:mover_MaxAge;
for(int ip=0; ip<Movers.size(); ++ip)
Movers[ip]->MaxAge=mxage;
}
else
{
if(BranchInterval<0)
BranchInterval=1;
int miage=(QMCDriverMode[QMC_UPDATE_MODE])?1:5;
mxage=(mover_MaxAge<0)?miage:mover_MaxAge;
for(int ip=0; ip<Movers.size(); ++ip)
Movers[ip]->MaxAge=mxage;
}
{
ostringstream o;
if(fixW)
o << " Fixed population using reconfiguration method\n";
else
o << " Fluctuating population\n";
o << " Persisent walkers are killed after " << mxage << " MC sweeps\n";
o << " BranchInterval = " << BranchInterval << "\n";
o << " Steps per block = " << nSteps << "\n";
o << " Number of blocks = " << nBlocks << "\n";
app_log() << o.str() << endl;
}
app_log() << " DMC Engine Initialization = " << init_timer.elapsed() << " secs " << endl;
}
bool DMCOMP::run() {
bool variablePop = (Reconfiguration == "no");
resetUpdateEngines();
//estimator does not need to collect data
Estimators->setCollectionMode(true);
Estimators->start(nBlocks);
for(int ip=0; ip<NumThreads; ip++) Movers[ip]->startRun(nBlocks,false);
Timer myclock;
IndexType block = 0;
IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:(nBlocks+1)*nSteps;
do // block
{
Estimators->startBlock(nSteps);
for(int ip=0; ip<NumThreads; ip++) Movers[ip]->startBlock(nSteps);
IndexType step = 0;
for(IndexType step=0; step< nSteps; ++step, CurrentStep+=BranchInterval)
{
if(storeConfigs && (CurrentStep%storeConfigs == 0)) {
ForwardWalkingHistory.storeConfigsForForwardWalking(W);
W.resetWalkerParents();
}
#pragma omp parallel for
for(int ip=0; ip<NumThreads; ++ip)
{
int now=CurrentStep;
MCWalkerConfiguration::iterator
wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
for(int interval = 0;interval<BranchInterval-1; ++interval,++now)
Movers[ip]->advanceWalkers(wit,wit_end,false);
wClones[ip]->resetCollectables();
Movers[ip]->advanceWalkers(wit,wit_end,false);
Movers[ip]->setMultiplicity(wit,wit_end);
if(QMCDriverMode[QMC_UPDATE_MODE] && now%updatePeriod == 0) Movers[ip]->updateWalkers(wit, wit_end);
}//#pragma omp parallel
Estimators->accumulateCollectables(wClones,1.0);
branchEngine->branch(CurrentStep,W, branchClones);
// if(storeConfigs && (CurrentStep%storeConfigs == 0)) {
// ForwardWalkingHistory.storeConfigsForForwardWalking(W);
// W.resetWalkerParents();
// }
if(variablePop) FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
}
// branchEngine->debugFWconfig();
Estimators->stopBlock(acceptRatio());
block++;
recordBlock(block);
} while(block<nBlocks && myclock.elapsed()<MaxCPUSecs);
//for(int ip=0; ip<NumThreads; ip++) Movers[ip]->stopRun();
for(int ip=0; ip<NumThreads; ip++)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
Estimators->stop();
return finalize(block);
}
bool WFMCSingleOMP::run()
{
resetRun();
//start the main estimator
Estimators->start(nBlocks);
///Load a single walkers position into the walker.
MCWalkerConfiguration Keeper(W);
Keeper.createWalkers(W.begin(),W.end());
MCWalkerConfiguration::iterator Kit=(Keeper.begin()), Kit_end(Keeper.end());
int block=0;
while ((Kit!=Kit_end)&&(nBlocks>block))
{
MCWalkerConfiguration::iterator Wit(W.begin()), Wit_end(W.end());
while ((Wit!=Wit_end))
{
(*Wit)->R=(*Kit)->R;
(*Wit)->G=(*Kit)->G;
(*Wit)->L=(*Kit)->L;
//(*Wit)->Drift=(*Kit)->Drift;
(*Wit)->reset();
(*Wit)->resetPropertyHistory();
++Wit;
}
#pragma omp parallel for
for (int ip=0; ip<NumThreads; ++ip)
Movers[ip]->initWalkers(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1]);
Wit=W.begin();
while ((Wit!=Wit_end))
{
// app_log()<<std::exp((*Wit)->Properties(LOGPSI))<<endl;
(*Wit)->PropertyHistory[0][0]=std::exp((*Wit)->Properties(LOGPSI));
++Wit;
}
#pragma omp parallel
{
#pragma omp for
for (int ip=0; ip<NumThreads; ++ip)
Movers[ip]->startRun(nBlocks,false);
#pragma omp for
for (int ip=0; ip<NumThreads; ++ip)
{
//assign the iterators and resuse them
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
Movers[ip]->startBlock(nSteps);
for (int step=0; step<nSteps; ++step)
{
Movers[ip]->advanceWalkers(wit,wit_end,false);
// Movers[ip]->updateWalkers(wit,wit_end);
// wClones[ip]->saveEnsemble(wit,wit_end);
}
Movers[ip]->accumulate(wit,wit_end);
Movers[ip]->stopBlock();
}
#pragma omp master
{
Estimators->stopBlock(estimatorClones);
recordBlock(block+1);
block++;
++Kit;
}
}
}//end of parallel
Estimators->stop(estimatorClones);
//copy back the random states
for (int ip=0; ip<NumThreads; ++ip)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
//finalize a qmc section
return finalize(nBlocks);
}
void RNDMCOMP::resetUpdateEngines()
{
ReportEngine PRE("RNDMCOMP","resetUpdateEngines");
Timer init_timer;
makeClones(W,Psi,H);
makeClones(W,Guide);
if(Movers.empty())
{
W.loadEnsemble(wClones);
branchEngine->initWalkerController(W,false,true);
branchEngine->setRN(true);
//if(QMCDriverMode[QMC_UPDATE_MODE]) W.clearAuxDataSet();
Movers.resize(NumThreads,0);
branchClones.resize(NumThreads,0);
Rng.resize(NumThreads,0);
estimatorClones.resize(NumThreads,0);
FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
bool klw=(KillWalker=="yes");
{
//log file
ostringstream o;
o << " Initial partition of walkers on a node: ";
std::copy(wPerNode.begin(),wPerNode.end(),ostream_iterator<int>(o," "));
o << "\n";
o << "Killing Walkers at nodes " << (useAlternate!="yes") <<endl;
o << "Running the released node driver."<<endl;
app_log() << o.str();
}
#pragma omp parallel for
for(int ip=0; ip<NumThreads; ++ip)
{
estimatorClones[ip]= new EstimatorManager(*Estimators);
estimatorClones[ip]->setCollectionMode(false);
Rng[ip]=new RandomGenerator_t(*RandomNumberControl::Children[ip]);
hClones[ip]->setRandomGenerator(Rng[ip]);
branchClones[ip] = new BranchEngineType(*branchEngine);
// Movers[ip] = new RNDMCUpdatePbyPWithRejectionFast(*wClones[ip],*psiClones[ip],*hClones[ip],*Rng[ip]);
Movers[ip] = new RNDMCUpdatePbyPFast(*wClones[ip],*wgClones[ip],*psiClones[ip],*guideClones[ip],*hClones[ip],*Rng[ip]);
Movers[ip]->put(qmcNode);
Movers[ip]->resetRun(branchClones[ip],estimatorClones[ip]);
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
Movers[ip]->initWalkersForPbyP(wit, wit_end);
}
}
// branchEngine->checkParameters(W);
if(BranchInterval<0)
BranchInterval=1;
{
ostringstream o;
// if (useAlternate=="yes") o << " Using Alternate Mover"<<endl;
// else o << " Using Ceperley Mover"<<endl;
o << " BranchInterval = " << BranchInterval << "\n";
o << " Steps per block = " << nSteps << "\n";
o << " Number of blocks = " << nBlocks << "\n";
app_log() << endl << o.str() << endl;
}
// RealType avg_w(0);
// RealType n_w(0);
// RealType logepsilon(0);
// #pragma omp parallel
// {
// int ip=omp_get_thread_num();
//
// for (int step=0; step<nWarmupSteps; ++step)
// {
// avg_w=0;
// n_w=0;
// for (int prestep=0; prestep<myRNWarmupSteps; ++prestep)
// {
// Movers[ip]->advanceWalkers(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1],true);
// #pragma omp single
// {
// MCWalkerConfiguration::iterator wit(W.begin()), wit_end(W.end());
// while (wit!=wit_end)
// {
// avg_w += (*wit)->Weight;
// n_w +=1;
// wit++;
// }
// }
// #pragma omp barrier
// }
// #pragma omp single
// {
// avg_w *= 1.0/n_w;
// RealType w_m = avg_w/(1.0-avg_w);
// w_m = std::log(0.5+0.5*w_m);
// if (std::abs(w_m)>0.01)
// logepsilon += w_m;
// }
// #pragma omp barrier
// Movers[ip]->setLogEpsilon(logepsilon);
// }
//
// }
app_log() << " RNDMC Engine Initialization = " << init_timer.elapsed() << " secs " << endl;
}
bool VMCSingleOMP::run()
{
resetRun();
//start the main estimator
Estimators->start(nBlocks);
for (int ip=0; ip<NumThreads; ++ip)
Movers[ip]->startRun(nBlocks,false);
Traces->startRun(nBlocks,traceClones);
const bool has_collectables=W.Collectables.size();
ADIOS_PROFILE::profile_adios_init(nBlocks);
for (int block=0; block<nBlocks; ++block)
{
ADIOS_PROFILE::profile_adios_start_comp(block);
#pragma omp parallel
{
int ip=omp_get_thread_num();
//IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:(nBlocks+1)*nSteps;
IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:0;
//assign the iterators and resuse them
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
Movers[ip]->startBlock(nSteps);
int now_loc=CurrentStep;
RealType cnorm=1.0/static_cast<RealType>(wPerNode[ip+1]-wPerNode[ip]);
for (int step=0; step<nSteps; ++step)
{
Movers[ip]->set_step(now_loc);
//collectables are reset, it is accumulated while advancing walkers
wClones[ip]->resetCollectables();
Movers[ip]->advanceWalkers(wit,wit_end,false);
if(has_collectables)
wClones[ip]->Collectables *= cnorm;
Movers[ip]->accumulate(wit,wit_end);
++now_loc;
//if (updatePeriod&& now_loc%updatePeriod==0) Movers[ip]->updateWalkers(wit,wit_end);
if (Period4WalkerDump&& now_loc%Period4WalkerDump==0)
wClones[ip]->saveEnsemble(wit,wit_end);
// if(storeConfigs && (now_loc%storeConfigs == 0))
// ForwardWalkingHistory.storeConfigsForForwardWalking(*wClones[ip]);
}
Movers[ip]->stopBlock(false);
}//end-of-parallel for
//Estimators->accumulateCollectables(wClones,nSteps);
CurrentStep+=nSteps;
Estimators->stopBlock(estimatorClones);
ADIOS_PROFILE::profile_adios_end_comp(block);
ADIOS_PROFILE::profile_adios_start_trace(block);
Traces->write_buffers(traceClones, block);
ADIOS_PROFILE::profile_adios_end_trace(block);
ADIOS_PROFILE::profile_adios_start_checkpoint(block);
if(storeConfigs)
recordBlock(block);
ADIOS_PROFILE::profile_adios_end_checkpoint(block);
}//block
ADIOS_PROFILE::profile_adios_finalize(myComm, nBlocks);
Estimators->stop(estimatorClones);
for (int ip=0; ip<NumThreads; ++ip)
Movers[ip]->stopRun2();
Traces->stopRun();
//copy back the random states
for (int ip=0; ip<NumThreads; ++ip)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
///write samples to a file
bool wrotesamples=DumpConfig;
if(DumpConfig)
{
wrotesamples=W.dumpEnsemble(wClones,wOut,myComm->size(),nBlocks);
if(wrotesamples)
app_log() << " samples are written to the config.h5" << endl;
}
//finalize a qmc section
return finalize(nBlocks,!wrotesamples);
}