Manager clones for threaded applications. More...

Inheritance diagram for CloneManager:

Collaboration diagram for CloneManager:

Public Member Functions
	CloneManager ()
	Constructor. More...

virtual	~CloneManager ()
	virtual destructor More...

void	makeClones (MCWalkerConfiguration &w, TrialWaveFunction &psi, QMCHamiltonian &ham)

void	makeClones (MCWalkerConfiguration &w, std::vector< TrialWaveFunction > &psi, std::vector< QMCHamiltonian > &ham)

void	makeClones (MCWalkerConfiguration &wg, TrialWaveFunction &guide)

void	makeClones (TrialWaveFunction &guide)

RealType	acceptRatio () const

Static Public Member Functions
static void	clearClones ()

Protected Member Functions
RefVector< WalkerLogCollector >	getWalkerLogCollectorRefs ()

Protected Attributes
const IndexType	NumThreads
	number of threads More...

std::vector< QMCUpdateBase * >	Movers
	update engines More...

std::vector< EstimatorManagerBase * >	estimatorClones
	estimator managers More...

std::vector< TraceManager * >	traceClones
	trace managers More...

UPtrVector< WalkerLogCollector >	wlog_collectors
	trace collectors More...

UPtrVector< CSUpdateBase >	CSMovers

std::vector< int >	wPerRank
	Walkers per MPI rank. More...

Static Protected Attributes
static UPtrVector< MCWalkerConfiguration >	wClones_uptr
	walkers More...

static std::vector< MCWalkerConfiguration * >	wClones

static UPtrVector< MCWalkerConfiguration >	wgClones

static UPtrVector< TrialWaveFunction >	psiClones_uptr
	trial wavefunctions More...

static std::vector< TrialWaveFunction * >	psiClones

static UPtrVector< TrialWaveFunction >	guideClones_uptr
	guide wavefunctions More...

static std::vector< TrialWaveFunction * >	guideClones

static UPtrVector< QMCHamiltonian >	hClones_uptr
	Hamiltonians. More...

static std::vector< QMCHamiltonian * >	hClones

static std::vector< UPtrVector< MCWalkerConfiguration > >	WPoolClones_uptr

static std::vector< std::vector< MCWalkerConfiguration * > >	WPoolClones

static std::vector< UPtrVector< TrialWaveFunction > >	PsiPoolClones_uptr

static std::vector< std::vector< TrialWaveFunction * > >	PsiPoolClones

static std::vector< UPtrVector< QMCHamiltonian > >	HPoolClones_uptr

static std::vector< std::vector< QMCHamiltonian * > >	HPoolClones

Additional Inherited Members
Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Detailed Description

Manager clones for threaded applications.

Clones for the ParticleSet, TrialWaveFunction and QMCHamiltonian are static to ensure only one set of clones persist during a run.

Definition at line 34 of file CloneManager.h.

Constructor & Destructor Documentation

◆ CloneManager()

CloneManager ( )

Constructor.

Definition at line 78 of file CloneManager.cpp.

References CloneManager::NumThreads, and CloneManager::wPerRank.

78 : NumThreads(omp_get_max_threads()) { wPerRank.resize(NumThreads + 1, 0); }

qmcplusplus::CloneManager::wPerRank

std::vector< int > wPerRank

Walkers per MPI rank.

Definition: CloneManager.h:91

omp_get_max_threads

omp_int_t omp_get_max_threads()

Definition: OpenMP.h:26

qmcplusplus::CloneManager::NumThreads

const IndexType NumThreads

number of threads

Definition: CloneManager.h:54

◆ ~CloneManager()

~CloneManager ( )

virtual

virtual destructor

cleanup non-static data members

Definition at line 81 of file CloneManager.cpp.

References qmcplusplus::delete_iter(), CloneManager::estimatorClones, CloneManager::Movers, and CloneManager::traceClones.

 {
   delete_iter(Movers.begin(), Movers.end());
   delete_iter(estimatorClones.begin(), estimatorClones.end());
 
 #if !defined(REMOVE_TRACEMANAGER)
   delete_iter(traceClones.begin(), traceClones.end());
 #endif
 }

Member Function Documentation

◆ acceptRatio()

CloneManager::RealType acceptRatio ( ) const

Definition at line 247 of file CloneManager.cpp.

References qmcplusplus::app_warning(), CloneManager::Movers, and CloneManager::NumThreads.

Referenced by DMC::run(), and qmcplusplus::TEST_CASE().

 {
   IndexType nAcceptTot = 0;
   IndexType nRejectTot = 0;
   for (int ip = 0; ip < NumThreads; ip++)
   {
     nAcceptTot += Movers[ip]->nAccept;
     nRejectTot += Movers[ip]->nReject;
   }
 #if defined(__GNUC__) || !defined(NDEBUG)
   // Attempt to detect compiler vectorization errors by computing
   // acceptance ratio in a different way to the above loop
   IndexType nAcceptTot_debug = 0;
   IndexType nRejectTot_debug = 0;
   std::vector<int> vec(NumThreads);
   for (int ip = 0; ip < NumThreads; ip++)
   {
     vec[ip] = Movers[ip]->nAccept;
     nAcceptTot_debug += vec[ip];
     vec[ip] = Movers[ip]->nReject;
     nRejectTot_debug += vec[ip];
   }
   if (nAcceptTot != nAcceptTot_debug || nRejectTot != nRejectTot_debug)
   {
     app_warning() << " Potential compiler bug detected!"
                   << " Overwriting nAcceptTot wrong value " << nAcceptTot << " with correct value " << nAcceptTot_debug
                   << "."
                   << " Overwriting nRejectTot wrong value " << nRejectTot << " with correct value " << nRejectTot_debug
                   << "." << std::endl;
     nAcceptTot = nAcceptTot_debug;
     nRejectTot = nRejectTot_debug;
   }
 #endif
   return static_cast<RealType>(nAcceptTot) / static_cast<RealType>(nAcceptTot + nRejectTot);
 }

◆ clearClones()

void clearClones ( )

static

Definition at line 58 of file CloneManager.cpp.

References CloneManager::guideClones, CloneManager::guideClones_uptr, CloneManager::hClones, CloneManager::hClones_uptr, CloneManager::HPoolClones, CloneManager::HPoolClones_uptr, CloneManager::psiClones, CloneManager::psiClones_uptr, CloneManager::PsiPoolClones, CloneManager::PsiPoolClones_uptr, CloneManager::wClones, CloneManager::wClones_uptr, CloneManager::WPoolClones, and CloneManager::WPoolClones_uptr.

Referenced by qmcplusplus::TEST_CASE(), and QMCMain::~QMCMain().

 {
   HPoolClones.clear();
   HPoolClones_uptr.clear();
   PsiPoolClones.clear();
   PsiPoolClones_uptr.clear();
   WPoolClones.clear();
   WPoolClones_uptr.clear();
 
   hClones.clear();
   hClones_uptr.clear();
   guideClones.clear();
   guideClones_uptr.clear();
   psiClones.clear();
   psiClones_uptr.clear();
   wClones.clear();
   wClones_uptr.clear();
 }

◆ getWalkerLogCollectorRefs()

RefVector< WalkerLogCollector > getWalkerLogCollectorRefs ( )

protected

Definition at line 283 of file CloneManager.cpp.

References CloneManager::wlog_collectors.

Referenced by VMC::run(), and DMC::run().

 {
   RefVector<WalkerLogCollector> refs;
   for(int i = 0; i < wlog_collectors.size(); i++)
     refs.push_back(*wlog_collectors[i]);
   return refs;
 }

◆ makeClones() [1/4]

void makeClones	(	MCWalkerConfiguration &	w,
		TrialWaveFunction &	psi,
		QMCHamiltonian &	ham
	)

Definition at line 91 of file CloneManager.cpp.

References qmcplusplus::app_log(), qmcplusplus::ham, CloneManager::hClones, CloneManager::hClones_uptr, infoLog, infoSummary, QMCHamiltonian::makeClone(), TrialWaveFunction::makeClone(), CloneManager::NumThreads, omp_get_num_threads(), omp_get_thread_num(), outputManager, OutputManagerClass::pause(), qmcplusplus::print_mem(), CloneManager::psiClones, CloneManager::psiClones_uptr, InfoStream::resume(), CloneManager::wClones, and CloneManager::wClones_uptr.

Referenced by VMC::resetRun(), CSVMC::resetRun(), RMC::resetRun(), and DMC::resetUpdateEngines().

 {
   if (wClones.size())
   {
     app_log() << "  Cannot make clones again. Use existing " << NumThreads << " clones" << std::endl;
     return;
   }
   wClones.resize(NumThreads);
   psiClones.resize(NumThreads);
   hClones.resize(NumThreads);
   wClones[0]   = &w;
   psiClones[0] = &psi;
   hClones[0]   = &ham;
   if (NumThreads == 1)
     return;
 
   wClones_uptr.resize(NumThreads - 1);
   psiClones_uptr.resize(NumThreads - 1);
   hClones_uptr.resize(NumThreads - 1);
 
   app_log() << "  CloneManager::makeClones makes " << NumThreads << " clones for W/Psi/H." << std::endl;
   app_log() << "  Cloning methods for both Psi and H are used" << std::endl;
   print_mem("Memory Usage before cloning", app_log());
   outputManager.pause();
   // clang-format off
   #pragma omp parallel
   {
     // check sizes
     #pragma omp master
     if (NumThreads != omp_get_num_threads())
       throw std::runtime_error("CloneManager::makeClones Inconsist NumThreads and omp_get_num_threads()!\n");
 
     const int ip = omp_get_thread_num();
     if (ip > 0)
     {
       // all the [ip] objects must be created on the ip threads to have first touch accurate.
       wClones_uptr[ip - 1]   = std::make_unique<MCWalkerConfiguration>(w);
       wClones[ip]            = wClones_uptr[ip - 1].get();
       psiClones_uptr[ip - 1] = psi.makeClone(*wClones[ip]);
       psiClones[ip]          = psiClones_uptr[ip-1].get();
       hClones_uptr[ip - 1]   = ham.makeClone(*wClones[ip], *psiClones[ip]);
       hClones[ip]            = hClones_uptr[ip-1].get();
     }
   }
   // clang-format on
   infoLog.resume();
   infoSummary.resume();
   print_mem("Memory Usage after cloning", app_log());
 }

◆ makeClones() [2/4]

void makeClones	(	MCWalkerConfiguration &	w,
		std::vector< TrialWaveFunction *> &	psi,
		std::vector< QMCHamiltonian *> &	ham
	)

Definition at line 142 of file CloneManager.cpp.

References qmcplusplus::app_log(), CloneManager::HPoolClones, CloneManager::HPoolClones_uptr, infoLog, infoSummary, QMCState::io_node, CloneManager::NumThreads, outputManager, OutputManagerClass::pause(), CloneManager::PsiPoolClones, CloneManager::PsiPoolClones_uptr, qmcplusplus::qmc_common, InfoStream::resume(), CloneManager::wClones, CloneManager::wClones_uptr, and CloneManager::WPoolClones.

 {
   if (WPoolClones.size())
   {
     app_log() << "  Cannot make clones again. Use existing " << NumThreads << " clones" << std::endl;
     return;
   }
   IndexType nPsi = psipool.size();
 
   wClones.resize(NumThreads);
   PsiPoolClones.resize(NumThreads);
   HPoolClones.resize(NumThreads);
   wClones[0]       = &w;
   PsiPoolClones[0] = psipool;
   HPoolClones[0]   = hampool;
 
   if (NumThreads == 1)
     return;
 
   wClones_uptr.resize(NumThreads - 1);
   PsiPoolClones_uptr.resize(NumThreads - 1);
   HPoolClones_uptr.resize(NumThreads - 1);
 
   app_log() << "  CloneManager::makeClones makes " << NumThreads << " clones for W/Psi/H Pools." << std::endl;
   app_log() << "  Cloning methods for both Psi and H are used" << std::endl;
   outputManager.pause();
 
   bool io_node       = qmc_common.io_node;
   qmc_common.io_node = false;
 
   for (int ip = 1; ip < NumThreads; ++ip)
   {
     PsiPoolClones[ip].resize(nPsi);
     PsiPoolClones_uptr[ip - 1].resize(nPsi);
     HPoolClones[ip].resize(nPsi);
     HPoolClones_uptr[ip - 1].resize(nPsi);
 
     wClones_uptr[ip - 1] = std::make_unique<MCWalkerConfiguration>(w);
     wClones[ip]          = wClones_uptr[ip - 1].get();
     for (int ipsi = 0; ipsi < psipool.size(); ipsi++)
     {
       PsiPoolClones_uptr[ip - 1][ipsi] = psipool[ipsi]->makeClone(w);
       PsiPoolClones[ip][ipsi]          = PsiPoolClones_uptr[ip - 1][ipsi].get();
       HPoolClones_uptr[ip - 1][ipsi]   = hampool[ipsi]->makeClone(w, *psipool[ipsi]);
       HPoolClones[ip][ipsi]            = HPoolClones_uptr[ip - 1][ipsi].get();
     }
   }
   infoSummary.resume();
   infoLog.resume();
   qmc_common.io_node = io_node;
 }

◆ makeClones() [3/4]

void makeClones	(	MCWalkerConfiguration &	wg,
		TrialWaveFunction &	guide
	)

Definition at line 221 of file CloneManager.cpp.

References qmcplusplus::app_log(), CloneManager::guideClones, CloneManager::guideClones_uptr, infoLog, infoSummary, TrialWaveFunction::makeClone(), CloneManager::NumThreads, outputManager, OutputManagerClass::pause(), InfoStream::resume(), and CloneManager::wgClones.

 {
   if (guideClones.size())
   {
     app_log() << "  Cannot make clones again. Use existing " << NumThreads << " clones" << std::endl;
     return;
   }
   guideClones.resize(NumThreads);
   wgClones.resize(NumThreads);
   guideClones[0] = &guide;
   wgClones[0]    = std::make_unique<MCWalkerConfiguration>(wg);
   if (NumThreads == 1)
     return;
   guideClones_uptr.resize(NumThreads - 1);
   app_log() << "  CloneManager::makeClones makes " << NumThreads << " clones for guide/wg." << std::endl;
   outputManager.pause();
   for (int ip = 1; ip < NumThreads; ++ip)
   {
     wgClones[ip]             = std::make_unique<MCWalkerConfiguration>(wg);
     guideClones_uptr[ip - 1] = guide.makeClone(*wgClones[ip]);
     guideClones[ip]          = guideClones_uptr[ip - 1].get();
   }
   infoSummary.resume();
   infoLog.resume();
 }

◆ makeClones() [4/4]

void makeClones ( TrialWaveFunction & guide )

Definition at line 197 of file CloneManager.cpp.

References qmcplusplus::app_log(), CloneManager::guideClones, CloneManager::guideClones_uptr, infoLog, infoSummary, TrialWaveFunction::makeClone(), CloneManager::NumThreads, outputManager, OutputManagerClass::pause(), InfoStream::resume(), and CloneManager::wClones.

 {
   if (guideClones.size())
   {
     app_log() << "  Cannot make clones again. Use existing " << NumThreads << " clones" << std::endl;
     return;
   }
   guideClones.resize(NumThreads);
   guideClones[0] = &guide;
   if (NumThreads == 1)
     return;
   guideClones_uptr.resize(NumThreads - 1);
   app_log() << "  CloneManager::makeClones makes " << NumThreads << " clones for guide/wg." << std::endl;
   outputManager.pause();
   for (int ip = 1; ip < NumThreads; ++ip)
   {
     guideClones_uptr[ip - 1] = guide.makeClone(*wClones[ip]);
     guideClones[ip]          = guideClones_uptr[ip - 1].get();
   }
   infoSummary.resume();
   infoLog.resume();
 }