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 DMCOMP::run() {
bool variablePop = (Reconfiguration == "no");
resetUpdateEngines();
//set the collection mode for the estimator
Estimators->setCollectionMode(branchEngine->SwapMode);
Estimators->reportHeader(AppendRun);
Estimators->reset();
IndexType block = 0;
do // block
{
Estimators->startBlock();
for(int ip=0; ip<NumThreads; ip++) Movers[ip]->startBlock();
IndexType step = 0;
do //step
{
#pragma omp parallel
{
int ip = omp_get_thread_num();
IndexType interval = 0;
do // interval
{
Movers[ip]->advanceWalkers(W.begin()+wPerNode[ip],W.begin()+wPerNode[ip+1]);
++interval;
} while(interval<BranchInterval);
}//#pragma omp parallel
Movers[0]->setMultiplicity(W.begin(),W.end());
Estimators->accumulate(W);
branchEngine->branch(CurrentStep,W, branchClones);
if(variablePop) FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
++step;
CurrentStep+=BranchInterval;
} while(step<nSteps);
Estimators->stopBlock(acceptRatio());
block++;
recordBlock(block);
if(QMCDriverMode[QMC_UPDATE_MODE] && CurrentStep%100 == 0)
{
#pragma omp parallel
{
int ip = omp_get_thread_num();
Movers[ip]->updateWalkers(W.begin()+wPerNode[ip], W.begin()+wPerNode[ip+1]);
}
}
} while(block<nBlocks);
return finalize(block);
}
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);
}
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);
}
