Class to handle walker controls with simple global sum. More...

Inheritance diagram for WalkerReconfigurationMPI:

Collaboration diagram for WalkerReconfigurationMPI:

Public Member Functions
	WalkerReconfigurationMPI (Communicate *c=0)
	default constructor More...

int	branch (int iter, MCWalkerConfiguration &W, FullPrecRealType trigger) override
	perform branch and swap walkers as required More...

int	swapWalkers (MCWalkerConfiguration &W)
	return the surviving Walkers More...

void	sendWalkers (MCWalkerConfiguration &W, const std::vector< IndexType > &plus)
	send the extra walkers to other node More...

void	recvWalkers (MCWalkerConfiguration &W, const std::vector< IndexType > &minus)
	send the missing walkers from other node More...

Public Member Functions inherited from WalkerControlBase
	WalkerControlBase (Communicate *c)
	default constructor More...

virtual	~WalkerControlBase ()
	empty destructor to clean up the derived classes More...

void	start ()
	start a block More...

void	setWalkerID (MCWalkerConfiguration &walkers)
	start controller and initialize the IDs of walkers More...

void	measureProperties (int iter)
	take averages and writes to a file More...

void	setTrialEnergy (FullPrecRealType et)
	set the trial energy More...

FullPrecRealType	getValue (int i)
	return a value accumulated during a block More...

FullPrecRealType	getCurrentValue (int i)
	return a current value More...

int	doNotBranch (int iter, MCWalkerConfiguration &W)
	legacy: return global population update properties without branching More...

int	sortWalkers (MCWalkerConfiguration &W)
	legacy: sort Walkers between good and bad and prepare branching More...

int	applyNmaxNmin (int current_population)
	legacy: apply per rank limit Nmax and Nmin More...

int	copyWalkers (MCWalkerConfiguration &W)
	legacy: copy good walkers to W More...

virtual void	reset ()
	reset to accumulate data More...

bool	put (xmlNodePtr cur)

void	setMinMax (int nw_in, int nmax_in)

int	get_n_max () const

int	get_n_min () const

FullPrecRealType	get_target_sigma () const

MCDataType< FullPrecRealType > &	get_ensemble_property ()

void	set_ensemble_property (MCDataType< FullPrecRealType > &ensemble_property)

IndexType	get_num_contexts () const

IndexType	get_method () const

void	set_method (IndexType method)

Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...

int	rank () const
	return the rank of the communicator More...

int	getGroupID () const
	return the group id of the communicator More...

Communicate *	getCommunicator () const
	return myComm More...

Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...

mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...

bool	is_manager () const
	return true if the rank == 0 More...

const std::string &	getName () const
	return the name More...

void	setName (const std::string &aname)

Public Attributes
int	TotalWalkers
	total number of walkers More...

int	FirstWalker
	starting index of the local walkers More...

int	LastWalker
	ending index of the local walkers More...

FullPrecRealType	UnitZeta
	random number [0,1) More...

FullPrecRealType	DeltaStep
	random number [0,1)/number of walkers More...

FullPrecRealType	nwInv
	1/(total number of walkers) More...

std::vector< IndexType >	dN
	the number of extra/missing walkers More...

std::vector< FullPrecRealType >	wConf

std::vector< FullPrecRealType >	wOffset

std::vector< FullPrecRealType >	wSum

Additional Inherited Members
Public Types inherited from WalkerControlBase
enum	{ ENERGY_INDEX = 0, ENERGY_SQ_INDEX, WALKERSIZE_INDEX, WEIGHT_INDEX, EREF_INDEX, R2ACCEPTED_INDEX, R2PROPOSED_INDEX, FNSIZE_INDEX, RNONESIZE_INDEX, RNSIZE_INDEX, B_ENERGY_INDEX, B_WGT_INDEX, SENTWALKERS_INDEX, LE_MAX }
	An enum to access curData and accumData for reduction. More...

using	Walker_t = MCWalkerConfiguration::Walker_t
	typedef of Walker_t More...

using	FullPrecRealType = QMCTraits::FullPrecRealType
	typedef of FullPrecRealType More...

using	IndexType = QMCTraits::IndexType
	typedef of IndexType More...

Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Static Public Member Functions inherited from WalkerControlBase
static std::vector< IndexType >	syncFutureWalkersPerRank (Communicate *comm, IndexType n_walkers)

Protected Attributes inherited from WalkerControlBase
IndexType	method_
	id for the method More...

IndexType	n_min_
	minimum number of walkers More...

IndexType	n_max_
	maximum number of walkers More...

IndexType	MaxCopy
	maximum copy per walker More...

IndexType	NumWalkers
	current number of walkers per processor More...

FullPrecRealType	trialEnergy
	trial energy energy More...

FullPrecRealType	target_sigma_
	target sigma to limit fluctuations of the trial energy More...

std::vector< int >	NumPerRank
	number of particle per rank More...

std::vector< int >	OffSet
	offset of the particle index More...

std::vector< int >	FairOffSet
	offset of the particle index for a fair distribution More...

std::filesystem::path	dmcFname
	filename for dmc.dat More...

std::unique_ptr< std::ofstream >	dmcStream
	file to save energy histogram More...

IndexType	NumWalkersCreated
	Number of walkers created by this rank. More...

IndexType	MyContext
	context id More...

IndexType	num_contexts_
	number of contexts More...

IndexType	SwapMode
	0 is default More...

std::vector< FullPrecRealType >	accumData
	any accumulated data over a block More...

std::vector< FullPrecRealType >	curData
	any temporary data includes many ridiculous conversions of integral types to and from fp More...

std::vector< std::unique_ptr< Walker_t > >	good_w
	temporary storage for good and bad walkers More...

std::vector< std::unique_ptr< Walker_t > >	bad_w

std::vector< int >	ncopy_w
	temporary storage for copy counters More...

bool	use_nonblocking
	Use non-blocking isend/irecv. More...

MCDataType< FullPrecRealType >	ensemble_property_
	ensemble properties More...

Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...

std::string	ClassName
	class Name More...

std::string	myName
	name of the object More...

Detailed Description

Class to handle walker controls with simple global sum.

Base class to handle serial mode with branching only

Definition at line 26 of file WalkerReconfigurationMPI.h.

Constructor & Destructor Documentation

◆ WalkerReconfigurationMPI()

WalkerReconfigurationMPI ( Communicate * c = 0 )

default constructor

Set the SwapMode to zero so that instantiation can be done

set SwapMode

Definition at line 31 of file WalkerReconfigurationMPI.cpp.

References WalkerControlBase::SwapMode.

                                                                  : WalkerControlBase(c), TotalWalkers(0)
 {
   SwapMode = 1;
 }

Member Function Documentation

◆ branch()

int branch	(	int	iter,
		MCWalkerConfiguration &	W,
		FullPrecRealType	trigger
	)

overridevirtual

perform branch and swap walkers as required

Reimplemented from WalkerControlBase.

Definition at line 36 of file WalkerReconfigurationMPI.cpp.

References WalkerConfigurations::begin(), WalkerConfigurations::end(), WalkerControlBase::ensemble_property_, WalkerConfigurations::EnsembleProperty, WalkerControlBase::measureProperties(), WalkerReconfigurationMPI::swapWalkers(), and MCDataType< T >::Weight.

 {
   int nwkept = swapWalkers(W);
   measureProperties(iter);
   W.EnsembleProperty = ensemble_property_;
   //RealType wgtInv(1.0/curData[WEIGHT_INDEX]);
   //accumData[ENERGY_INDEX]     += curData[ENERGY_INDEX]*wgtInv;
   //accumData[ENERGY_SQ_INDEX]  += curData[ENERGY_SQ_INDEX]*wgtInv;
   //accumData[WALKERSIZE_INDEX] += nwkept;
   ////accumData[WALKERSIZE_INDEX] += curData[WALKERSIZE_INDEX];
   //accumData[WEIGHT_INDEX]     += curData[WEIGHT_INDEX];
   //set Weight and Multiplicity to default values
   MCWalkerConfiguration::iterator it(W.begin()), it_end(W.end());
   while (it != it_end)
   {
     (*it)->Weight       = 1.0;
     (*it)->Multiplicity = 1.0;
     ++it;
   }
   return nwkept;
 }

◆ recvWalkers()

void recvWalkers	(	MCWalkerConfiguration &	W,
		const std::vector< IndexType > &	minus
	)

send the missing walkers from other node

Parameters

minus local indices of the walkers to be copied

Definition at line 251 of file WalkerReconfigurationMPI.cpp.

References qmcplusplus::abs(), WalkerReconfigurationMPI::dN, MPIObjectBase::myComm, WalkerControlBase::MyContext, WalkerControlBase::num_contexts_, and WalkerControlBase::NumWalkersCreated.

Referenced by WalkerReconfigurationMPI::swapWalkers().

 {
   std::vector<IndexType> minusN, plusN;
   for (int ip = 0; ip < num_contexts_; ip++)
   {
     if (dN[ip] > 0)
     {
       plusN.insert(plusN.end(), dN[ip], ip);
     }
     else if (dN[ip] < 0)
     {
       minusN.insert(minusN.end(), -dN[ip], ip);
     }
   }
   int nswap = plusN.size();
   int last  = std::abs(dN[MyContext]) - 1;
   int ic    = 0;
   while (ic < nswap && last >= 0)
   {
     if (minusN[ic] == MyContext)
     {
       int im          = minus[last];
       size_t byteSize = W[im]->byteSize();
       myComm->comm.receive_n(W[im]->DataSet.data(), byteSize, plusN[ic]);
       W[im]->copyFromBuffer();
       W[im]->setParentID(W[im]->getWalkerID());
       W[im]->setWalkerID((++NumWalkersCreated) * num_contexts_ + MyContext);
       --last;
     }
     ++ic;
   }
 }

◆ sendWalkers()

void sendWalkers	(	MCWalkerConfiguration &	W,
		const std::vector< IndexType > &	plus
	)

send the extra walkers to other node

Parameters

plus	local indices of the walkers to be sent

Definition at line 220 of file WalkerReconfigurationMPI.cpp.

References qmcplusplus::abs(), WalkerReconfigurationMPI::dN, MPIObjectBase::myComm, WalkerControlBase::MyContext, and WalkerControlBase::num_contexts_.

Referenced by WalkerReconfigurationMPI::swapWalkers().

 {
   std::vector<int> minusN, plusN;
   for (int ip = 0; ip < num_contexts_; ip++)
   {
     if (dN[ip] > 0)
     {
       plusN.insert(plusN.end(), dN[ip], ip);
     }
     else if (dN[ip] < 0)
     {
       minusN.insert(minusN.end(), -dN[ip], ip);
     }
   }
   int nswap = plusN.size();
   int last  = std::abs(dN[MyContext]) - 1;
   int ic    = 0;
   while (ic < nswap && last >= 0)
   {
     if (plusN[ic] == MyContext)
     {
       int im          = plus[last];
       size_t byteSize = W[im]->byteSize();
       W[im]->updateBuffer();
       myComm->comm.send_n(W[im]->DataSet.data(), byteSize, minusN[ic]);
       --last;
     }
     ++ic;
   }
 }

◆ swapWalkers()

int swapWalkers ( MCWalkerConfiguration & W )

return the surviving Walkers

Definition at line 58 of file WalkerReconfigurationMPI.cpp.

Referenced by WalkerReconfigurationMPI::branch().

 {
   //ostringstream o;
   //o << "check." << MyContext << ".dat";
   //ofstream fout(o.str().c_str(),std::ios::app);
   int nw = W.getActiveWalkers();
   if (TotalWalkers != nw * num_contexts_)
   {
     FirstWalker  = nw * MyContext;
     LastWalker   = FirstWalker + nw;
     TotalWalkers = nw * num_contexts_;
     nwInv        = 1.0 / static_cast<FullPrecRealType>(TotalWalkers);
     ncopy_w.resize(nw);
     wConf.resize(nw);
     //wSum.resize(NumContexts);
     wOffset.resize(num_contexts_ + 1);
     dN.resize(num_contexts_ + 4);
   }
   UnitZeta = Random();
   myComm->bcast(UnitZeta);
   DeltaStep = UnitZeta * nwInv;
   //std::fill(wSum.begin(),wSum.end(),0.0);
   MCWalkerConfiguration::iterator it(W.begin()), it_end(W.end());
   int iw                = 0;
   FullPrecRealType esum = 0.0, e2sum = 0.0, wtot = 0.0, ecum = 0.0;
   FullPrecRealType r2_accepted = 0.0, r2_proposed = 0.0;
   while (it != it_end)
   {
     r2_accepted += (*it)->Properties(WP::R2ACCEPTED);
     r2_proposed += (*it)->Properties(WP::R2PROPOSED);
     FullPrecRealType wgt((*it)->Weight);
     FullPrecRealType e((*it)->Properties(WP::LOCALENERGY));
     esum += wgt * e;
     e2sum += wgt * e * e;
     wtot += wgt;
     ecum += e;
     wConf[iw++] = wgt;
     ++it;
   }
   //wSum[MyContext]=wtot;
   curData[ENERGY_INDEX]     = esum;
   curData[ENERGY_SQ_INDEX]  = e2sum;
   curData[WALKERSIZE_INDEX] = nw;
   curData[WEIGHT_INDEX]     = wtot;
   curData[EREF_INDEX]       = ecum;
   curData[R2ACCEPTED_INDEX] = r2_accepted;
   curData[R2PROPOSED_INDEX] = r2_proposed;
   std::fill(curData.begin() + LE_MAX, curData.end(), 0.0);
   curData[LE_MAX + MyContext] = wtot;
   //collect everything
   myComm->allreduce(curData);
   //update EnsembleProperty
   W.EnsembleProperty.NumSamples = curData[WALKERSIZE_INDEX];
   W.EnsembleProperty.Weight     = curData[WEIGHT_INDEX];
   //wOffset[ip] is the partial sum update to ip
   wOffset[0] = 0;
   //for(int ip=0; ip<NumContexts; ip++) wOffset[ip+1]=wOffset[ip]+wSum[ip];
   for (int ip = 0, jp = LE_MAX; ip < num_contexts_; ip++, jp++)
     wOffset[ip + 1] = wOffset[ip] + curData[jp];
   wtot = wOffset[num_contexts_]; //wtot is the total weight
   //find the lower and upper bound of index
   int minIndex =
       static_cast<int>((wOffset[MyContext] / wtot - DeltaStep) * static_cast<FullPrecRealType>(TotalWalkers)) - 1;
   int maxIndex =
       static_cast<int>((wOffset[MyContext + 1] / wtot - DeltaStep) * static_cast<FullPrecRealType>(TotalWalkers)) + 1;
   int nb = maxIndex - minIndex + 1;
   std::vector<FullPrecRealType> Zeta(nb);
   for (int i = minIndex, ii = 0; i < maxIndex; i++, ii++)
   {
     Zeta[ii] = wtot * (DeltaStep + static_cast<FullPrecRealType>(i) * nwInv);
   }
   FullPrecRealType wCur = wOffset[MyContext];
   int ind               = 0;
   while (Zeta[ind] < wCur)
   {
     ind++;
   }
   //surviving walkers
   int icdiff = 0;
   for (iw = 0; iw < nw; iw++)
   {
     FullPrecRealType tryp = wCur + std::abs(wConf[iw]);
     int ni                = 0;
     while (Zeta[ind] < tryp && Zeta[ind] >= wCur)
     {
       ind++;
       ni++;
     }
     wCur += std::abs(wConf[iw]);
     if (ni)
     {
       icdiff++;
     }
     ncopy_w[iw] = ni;
   }
   //plus: a list of walkers to be duplicated
   //minus: a list of walkers to be removed
   std::vector<int> plus, minus;
   for (iw = 0; iw < nw; iw++)
   {
     int m = ncopy_w[iw];
     if (m > 1)
     // add the index of this walker to plus, duplicate m-1 times
     {
       plus.insert(plus.end(), m - 1, iw);
     }
     else if (m == 0)
     // add the walker index to be killed/overwritten
     {
       minus.push_back(iw);
     }
   }
   //save the number of local walkers to be removed. This will be collected later.
   int nw_removed = minus.size();
   //copy within the local node
   int lower = std::min(plus.size(), minus.size());
   while (lower > 0)
   {
     --lower;
     int im = minus[lower];     //walker index to be replaced
     int ip = plus[lower];      //walker index to be duplicated
     W[im]->makeCopy(*(W[ip])); //copy the walker
     W[im]->setParentID(W[ip]->getWalkerID());
     W[im]->setWalkerID((++NumWalkersCreated) * num_contexts_ + MyContext);
     minus.pop_back(); //remove it
     plus.pop_back();  //remove it
   }
   std::fill(dN.begin(), dN.end(), 0);
   //dN[ip] extra/missing walkers
   if (plus.size())
   {
     dN[MyContext] = plus.size();
   }
   if (minus.size())
   {
     dN[MyContext] = -minus.size();
   }
   //dN[NumContexts] contains the number of surviving walkers
   dN[num_contexts_] = icdiff;
   //other data to compute survival rate and how many walkers are swapped
   dN[num_contexts_ + 1] = nw_removed;
   dN[num_contexts_ + 2] = plus.size();
   dN[num_contexts_ + 3] = minus.size();
   //collect the data
   myComm->allreduce(dN);
   //Each task will send or recv not both.
   if (plus.size())
     sendWalkers(W, plus);
   if (minus.size())
     recvWalkers(W, minus);
   //app_log() << "RECONFIGURATION  plus= " << dN[NumContexts+2] << " minus= " << dN[NumContexts+3] << std::endl;
   //app_log() << "RECONFIGURATION ";
   //for(int i=0; i<NumContexts; ++i) app_log() << dN[i] << " ";
   //app_log() << std::endl;
   //record the number of walkers created/destroyed
   curData[RNONESIZE_INDEX]   = dN[num_contexts_ + 1];
   curData[FNSIZE_INDEX]      = curData[WEIGHT_INDEX] - curData[RNONESIZE_INDEX];
   curData[SENTWALKERS_INDEX] = dN[num_contexts_ + 2];
   //collect surviving walkers
   return dN[num_contexts_];
 }

Member Data Documentation

◆ DeltaStep

FullPrecRealType DeltaStep

random number [0,1)/number of walkers

Definition at line 37 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ dN

std::vector<IndexType> dN

the number of extra/missing walkers

Definition at line 41 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::recvWalkers(), WalkerReconfigurationMPI::sendWalkers(), and WalkerReconfigurationMPI::swapWalkers().

◆ FirstWalker

int FirstWalker

starting index of the local walkers

Definition at line 31 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ LastWalker

int LastWalker

ending index of the local walkers

Definition at line 33 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ nwInv

FullPrecRealType nwInv

1/(total number of walkers)

Definition at line 39 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ TotalWalkers

int TotalWalkers

total number of walkers

Definition at line 29 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ UnitZeta

FullPrecRealType UnitZeta

random number [0,1)

Definition at line 35 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ wConf

std::vector<FullPrecRealType> wConf

Definition at line 43 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ wOffset

std::vector<FullPrecRealType> wOffset

Definition at line 45 of file WalkerReconfigurationMPI.h.

Referenced by WalkerReconfigurationMPI::swapWalkers().

◆ wSum

std::vector<FullPrecRealType> wSum

Definition at line 47 of file WalkerReconfigurationMPI.h.

The documentation for this struct was generated from the following files:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/DMC/WalkerReconfigurationMPI.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/DMC/WalkerReconfigurationMPI.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ WalkerReconfigurationMPI()

Member Function Documentation

◆ branch()

◆ recvWalkers()

◆ sendWalkers()

◆ swapWalkers()

Member Data Documentation

◆ DeltaStep

◆ dN

◆ FirstWalker

◆ LastWalker

◆ nwInv

◆ TotalWalkers

◆ UnitZeta

◆ wConf

◆ wOffset

◆ wSum