RealSpacePositionsOMPTarget Class Reference

Introduced to handle virtual moves and ratio computations, e.g. More...

Inheritance diagram for RealSpacePositionsOMPTarget:

Collaboration diagram for RealSpacePositionsOMPTarget:

Classes
struct	MultiWalkerMem
	multi walker shared memory buffer More...

Public Member Functions
	RealSpacePositionsOMPTarget ()
	RealSpacePositionsOMPTarget (const RealSpacePositionsOMPTarget &in)
std::unique_ptr< DynamicCoordinates >	makeClone () override
void	resize (size_t n) override
	resize internal storages based on the number of particles More...
size_t	size () const override
	return the number of particles More...
void	setAllParticlePos (const ParticlePos &R) override
	overwrite the positions of all the particles. More...
void	setOneParticlePos (const PosType &pos, size_t iat) override
	overwrite the position of one the particle. More...
void	mw_copyActivePos (const RefVectorWithLeader< DynamicCoordinates > &coords_list, size_t iat, const std::vector< PosType > &new_positions) const override
	copy the active positions of particles with a uniform id in all the walkers to a single internal buffer. More...
void	mw_acceptParticlePos (const RefVectorWithLeader< DynamicCoordinates > &coords_list, size_t iat, const std::vector< PosType > &new_positions, const std::vector< bool > &isAccepted) const override
	overwrite the positions of particles with a uniform id in all the walkers upon acceptance. More...
const PosVectorSoa &	getAllParticlePos () const override
	all particle position accessor More...
PosType	getOneParticlePos (size_t iat) const override
	one particle position accessor More...
void	donePbyP () override
	secure internal data consistency after p-by-p moves More...
const RealType *	getDevicePtr () const
const auto &	getFusedNewPosBuffer () const
void	createResource (ResourceCollection &collection) const override
	initialize a shared resource and hand it to a collection More...
void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< DynamicCoordinates > &coords_list) const override
	acquire a shared resource from a collection More...
void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< DynamicCoordinates > &coords_list) const override
	return a shared resource to a collection More...
const auto &	getMultiWalkerRSoADevicePtrs () const
Public Member Functions inherited from DynamicCoordinates
	DynamicCoordinates (const DynamicCoordinateKind kind_in)
	DynamicCoordinates (const DynamicCoordinates &)=default
DynamicCoordinates &	operator= (const DynamicCoordinates &)=delete
DynamicCoordinateKind	getKind () const
virtual	~DynamicCoordinates ()=default

Private Member Functions
void	updateH2D ()

Private Attributes
VectorSoaContainer< RealType, QMCTraits::DIM, OMPallocator< RealType, PinnedAlignedAllocator< RealType > > >	RSoA
	particle positions in SoA layout More...
ResourceHandle< MultiWalkerMem >	mw_mem_handle_
PosVectorSoa	RSoA_hostview
	host view of RSoA More...
bool	is_host_position_changed_
	if true, host position has been changed while the device copy has not been updated. More...
bool	is_nw_new_pos_prepared
	if true, mw_new_pos has been updated with active positions. More...

Additional Inherited Members
Public Types inherited from DynamicCoordinates
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
using	ParticlePos = PtclOnLatticeTraits::ParticlePos
using	PosVectorSoa = VectorSoaContainer< RealType, QMCTraits::DIM >
Protected Attributes inherited from DynamicCoordinates
const DynamicCoordinateKind	variable_kind_
	type of dynamic coordinates More...

Detailed Description

Introduced to handle virtual moves and ratio computations, e.g.

for non-local PP evaluations.

Definition at line 29 of file RealSpacePositionsOMPTarget.h.

Constructor & Destructor Documentation

RealSpacePositionsOMPTarget() [1/2]

RealSpacePositionsOMPTarget ( )

inline

Definition at line 32 of file RealSpacePositionsOMPTarget.h.

      : DynamicCoordinates(DynamicCoordinateKind::DC_POS_OFFLOAD), is_host_position_changed_(false)
  {}

RealSpacePositionsOMPTarget() [2/2]

RealSpacePositionsOMPTarget ( const RealSpacePositionsOMPTarget &  in )

inline

Definition at line 35 of file RealSpacePositionsOMPTarget.h.

References VectorSoaContainer< T, D, Alloc >::attachReference(), RealSpacePositionsOMPTarget::RSoA, RealSpacePositionsOMPTarget::RSoA_hostview, and RealSpacePositionsOMPTarget::updateH2D().

      : DynamicCoordinates(DynamicCoordinateKind::DC_POS_OFFLOAD), RSoA(in.RSoA)
  {
    RSoA_hostview.attachReference(RSoA.size(), RSoA.capacity(), RSoA.data());
    updateH2D();
  }

Member Function Documentation

acquireResource()

void acquireResource ( ResourceCollection &  collection, const RefVectorWithLeader< DynamicCoordinates > &  coords_list  ) const

inlineoverridevirtual

acquire a shared resource from a collection

Reimplemented from DynamicCoordinates.

Definition at line 184 of file RealSpacePositionsOMPTarget.h.

References RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), ResourceCollection::lendResource(), RealSpacePositionsOMPTarget::mw_mem_handle_, RealSpacePositionsOMPTarget::MultiWalkerMem::mw_rsoa_ptrs, and RealSpacePositionsOMPTarget::RSoA.

  {
    MultiWalkerMem& mw_mem = coords_list.getCastedLeader<RealSpacePositionsOMPTarget>().mw_mem_handle_ =
        collection.lendResource<MultiWalkerMem>();

    auto& mw_rsoa_ptrs(mw_mem.mw_rsoa_ptrs);
    const auto nw = coords_list.size();
    mw_rsoa_ptrs.resize(nw);
    for (int iw = 0; iw < nw; iw++)
    {
      auto& coords     = coords_list.getCastedElement<RealSpacePositionsOMPTarget>(iw);
      mw_rsoa_ptrs[iw] = coords.RSoA.device_data();
    }
    mw_rsoa_ptrs.updateTo();
  }

createResource()

void createResource ( ResourceCollection &  collection ) const

inlineoverridevirtual

initialize a shared resource and hand it to a collection

Reimplemented from DynamicCoordinates.

Definition at line 179 of file RealSpacePositionsOMPTarget.h.

References ResourceCollection::addResource().

  {
    auto resource_index = collection.addResource(std::make_unique<MultiWalkerMem>());
  }

donePbyP()

void donePbyP ( )

inlineoverridevirtual

secure internal data consistency after p-by-p moves

Reimplemented from DynamicCoordinates.

Definition at line 165 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::is_host_position_changed_, RealSpacePositionsOMPTarget::is_nw_new_pos_prepared, and RealSpacePositionsOMPTarget::updateH2D().

  {
    is_nw_new_pos_prepared = false;
    if (is_host_position_changed_)
    {
      updateH2D();
      is_host_position_changed_ = false;
    }
  }

getAllParticlePos()

const PosVectorSoa& getAllParticlePos ( ) const

inlineoverridevirtual

all particle position accessor

Implements DynamicCoordinates.

Definition at line 162 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::RSoA_hostview.

{ return RSoA_hostview; }

getDevicePtr()

const RealType* getDevicePtr ( ) const

inline

Definition at line 175 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::RSoA.

{ return RSoA.device_data(); }

getFusedNewPosBuffer()

const auto& getFusedNewPosBuffer ( ) const

inline

Definition at line 177 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::mw_mem_handle_.

{ return mw_mem_handle_.getResource().mw_new_pos; }

getMultiWalkerRSoADevicePtrs()

const auto& getMultiWalkerRSoADevicePtrs ( ) const

inline

Definition at line 207 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::mw_mem_handle_.

Referenced by SoaDistanceTableAAOMPTarget< T, D, SC >::mw_evalDistsInRange(), and StructFact::mw_updateAllPart().

{ return mw_mem_handle_.getResource().mw_rsoa_ptrs; }

getOneParticlePos()

PosType getOneParticlePos ( size_t  iat ) const

inlineoverridevirtual

one particle position accessor

Implements DynamicCoordinates.

Definition at line 163 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::RSoA_hostview.

{ return RSoA_hostview[iat]; }

makeClone()

std::unique_ptr<DynamicCoordinates> makeClone ( )

inlineoverridevirtual

Implements DynamicCoordinates.

Definition at line 42 of file RealSpacePositionsOMPTarget.h.

  {
    return std::make_unique<RealSpacePositionsOMPTarget>(*this);
  }

mw_acceptParticlePos()

void mw_acceptParticlePos ( const RefVectorWithLeader< DynamicCoordinates > &  coords_list, size_t  iat, const std::vector< PosType > &  new_positions, const std::vector< bool > &  isAccepted  ) const

inlineoverridevirtual

overwrite the positions of particles with a uniform id in all the walkers upon acceptance.

Parameters

coords_list	a batch of DynamicCoordinates
iat	paricle id, uniform across coords_list
new_positions	proposed positions
isAccepted	accept/reject info

Implements DynamicCoordinates.

Definition at line 106 of file RealSpacePositionsOMPTarget.h.

References qmcplusplus::app_warning(), VectorSoaContainer< T, D, Alloc >::data(), QMCTraits::DIM, RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), RealSpacePositionsOMPTarget::is_nw_new_pos_prepared, RealSpacePositionsOMPTarget::mw_copyActivePos(), RealSpacePositionsOMPTarget::MultiWalkerMem::mw_new_pos, RealSpacePositionsOMPTarget::RSoA, and RealSpacePositionsOMPTarget::RSoA_hostview.

  {
    assert(this == &coords_list.getLeader());
    const size_t nw         = coords_list.size();
    auto& coords_leader     = coords_list.getCastedLeader<RealSpacePositionsOMPTarget>();
    MultiWalkerMem& mw_mem  = coords_leader.mw_mem_handle_;
    auto& mw_new_pos        = mw_mem.mw_new_pos;
    auto& mw_rsoa_ptrs      = mw_mem.mw_rsoa_ptrs;
    auto& mw_accept_indices = mw_mem.mw_accept_indices;

    if (!is_nw_new_pos_prepared)
    {
      mw_copyActivePos(coords_list, iat, new_positions);
      app_warning() << "This message only appear in unit tests. Report a bug if seen in production code." << std::endl;
    }

    coords_leader.is_nw_new_pos_prepared = false;

    mw_accept_indices.resize(nw);
    auto* restrict id_array = mw_accept_indices.data();

    size_t num_accepted = 0;
    for (int iw = 0; iw < nw; iw++)
      if (isAccepted[iw])
      {
        auto& coords           = coords_list.getCastedElement<RealSpacePositionsOMPTarget>(iw);
        id_array[num_accepted] = iw;
        // save new coordinates on host copy
        coords.RSoA_hostview(iat) = mw_new_pos[iw];
        num_accepted++;
      }

    // early return to avoid OpenMP runtime mishandling of size 0 in transfer/compute.
    if (num_accepted == 0)
      return;

    //offload to GPU
    auto* restrict mw_pos_ptr  = mw_new_pos.data();
    auto* restrict mw_rosa_ptr = mw_rsoa_ptrs.data();
    const size_t rsoa_stride   = RSoA.capacity();
    const size_t mw_pos_stride = mw_new_pos.capacity();

    PRAGMA_OFFLOAD("omp target teams distribute parallel for \
                    map(always, to : id_array[:num_accepted])")
    for (int i = 0; i < num_accepted; i++)
    {
      const int iw           = id_array[i];
      RealType* RSoA_dev_ptr = mw_rosa_ptr[iw];
      for (int id = 0; id < QMCTraits::DIM; id++)
        RSoA_dev_ptr[iat + rsoa_stride * id] = mw_pos_ptr[iw + mw_pos_stride * id];
    }
  }

mw_copyActivePos()

void mw_copyActivePos ( const RefVectorWithLeader< DynamicCoordinates > &  coords_list, size_t  iat, const std::vector< PosType > &  new_positions  ) const

inlineoverridevirtual

copy the active positions of particles with a uniform id in all the walkers to a single internal buffer.

Parameters

coords_list	a batch of DynamicCoordinates
iat	paricle id, uniform across coords_list
new_positions	proposed positions

Reimplemented from DynamicCoordinates.

Definition at line 86 of file RealSpacePositionsOMPTarget.h.

References RefVectorWithLeader< T >::getCastedLeader(), and RefVectorWithLeader< T >::getLeader().

Referenced by RealSpacePositionsOMPTarget::mw_acceptParticlePos().

  {
    assert(this == &coords_list.getLeader());
    auto& coords_leader = coords_list.getCastedLeader<RealSpacePositionsOMPTarget>();

    const auto nw    = coords_list.size();
    auto& mw_new_pos = coords_leader.mw_mem_handle_.getResource().mw_new_pos;
    mw_new_pos.resize(nw);

    for (int iw = 0; iw < nw; iw++)
      mw_new_pos(iw) = new_positions[iw];

    auto* mw_pos_ptr = mw_new_pos.data();
    PRAGMA_OFFLOAD("omp target update to(mw_pos_ptr[:QMCTraits::DIM * mw_new_pos.capacity()])")

    coords_leader.is_nw_new_pos_prepared = true;
  }

releaseResource()

void releaseResource ( ResourceCollection &  collection, const RefVectorWithLeader< DynamicCoordinates > &  coords_list  ) const

inlineoverridevirtual

return a shared resource to a collection

Reimplemented from DynamicCoordinates.

Definition at line 201 of file RealSpacePositionsOMPTarget.h.

References RefVectorWithLeader< T >::getCastedLeader(), RealSpacePositionsOMPTarget::mw_mem_handle_, and ResourceCollection::takebackResource().

  {
    collection.takebackResource(coords_list.getCastedLeader<RealSpacePositionsOMPTarget>().mw_mem_handle_);
  }

resize()

void resize ( size_t  n )

inlineoverridevirtual

resize internal storages based on the number of particles

Parameters

n	the number of particles

Implements DynamicCoordinates.

Definition at line 47 of file RealSpacePositionsOMPTarget.h.

References VectorSoaContainer< T, D, Alloc >::attachReference(), qmcplusplus::n, RealSpacePositionsOMPTarget::RSoA, and RealSpacePositionsOMPTarget::RSoA_hostview.

Referenced by RealSpacePositionsOMPTarget::setAllParticlePos().

  {
    if (RSoA.size() != n)
    {
      RSoA.resize(n);
      RSoA_hostview.attachReference(RSoA.size(), RSoA.capacity(), RSoA.data());
    }
  }

setAllParticlePos()

void setAllParticlePos ( const ParticlePos &  R )

inlineoverridevirtual

overwrite the positions of all the particles.

Implements DynamicCoordinates.

Definition at line 58 of file RealSpacePositionsOMPTarget.h.

References VectorSoaContainer< T, D, Alloc >::copyIn(), RealSpacePositionsOMPTarget::is_nw_new_pos_prepared, RealSpacePositionsOMPTarget::resize(), RealSpacePositionsOMPTarget::RSoA_hostview, Vector< T, Alloc >::size(), and RealSpacePositionsOMPTarget::updateH2D().

  {
    resize(R.size());
    RSoA_hostview.copyIn(R);
    updateH2D();
    is_nw_new_pos_prepared = false;
  }

setOneParticlePos()

void setOneParticlePos ( const PosType &  pos, size_t  iat  )

inlineoverridevirtual

overwrite the position of one the particle.

Implements DynamicCoordinates.

Definition at line 66 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::is_host_position_changed_, and RealSpacePositionsOMPTarget::RSoA_hostview.

  {
    RSoA_hostview(iat)        = pos;
    is_host_position_changed_ = true;
    /* This was too slow due to overhead.
    RealType x     = pos[0];
    RealType y     = pos[1];
    RealType z     = pos[2];
    RealType* data = RSoA.data();
    size_t offset  = RSoA.capacity();

    PRAGMA_OFFLOAD("omp target map(to : x, y, z, iat)")
    {
      data[iat]              = x;
      data[iat + offset]     = y;
      data[iat + offset * 2] = z;
    }
    */
  }

size()

size_t size ( ) const

inlineoverridevirtual

return the number of particles

Implements DynamicCoordinates.

Definition at line 56 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::RSoA_hostview, and VectorSoaContainer< T, D, Alloc >::size().

{ return RSoA_hostview.size(); }

updateH2D()

void updateH2D ( )

inlineprivate

Definition at line 243 of file RealSpacePositionsOMPTarget.h.

References RealSpacePositionsOMPTarget::is_host_position_changed_, and RealSpacePositionsOMPTarget::RSoA.

Referenced by RealSpacePositionsOMPTarget::donePbyP(), RealSpacePositionsOMPTarget::RealSpacePositionsOMPTarget(), and RealSpacePositionsOMPTarget::setAllParticlePos().

  {
    RealType* data = RSoA.data();
    PRAGMA_OFFLOAD("omp target update to(data[0:RSoA.capacity()*QMCTraits::DIM])")
    is_host_position_changed_ = false;
  }

Member Data Documentation

is_host_position_changed_

bool is_host_position_changed_

private

if true, host position has been changed while the device copy has not been updated.

Definition at line 238 of file RealSpacePositionsOMPTarget.h.

Referenced by RealSpacePositionsOMPTarget::donePbyP(), RealSpacePositionsOMPTarget::setOneParticlePos(), and RealSpacePositionsOMPTarget::updateH2D().

is_nw_new_pos_prepared

bool is_nw_new_pos_prepared

private

if true, mw_new_pos has been updated with active positions.

Definition at line 241 of file RealSpacePositionsOMPTarget.h.

Referenced by RealSpacePositionsOMPTarget::donePbyP(), RealSpacePositionsOMPTarget::mw_acceptParticlePos(), and RealSpacePositionsOMPTarget::setAllParticlePos().

mw_mem_handle_

ResourceHandle<MultiWalkerMem> mw_mem_handle_

private

Definition at line 232 of file RealSpacePositionsOMPTarget.h.

Referenced by RealSpacePositionsOMPTarget::acquireResource(), RealSpacePositionsOMPTarget::getFusedNewPosBuffer(), RealSpacePositionsOMPTarget::getMultiWalkerRSoADevicePtrs(), and RealSpacePositionsOMPTarget::releaseResource().

RSoA

VectorSoaContainer<RealType, QMCTraits::DIM, OMPallocator<RealType, PinnedAlignedAllocator<RealType> > > RSoA

private

particle positions in SoA layout

Definition at line 211 of file RealSpacePositionsOMPTarget.h.

Referenced by RealSpacePositionsOMPTarget::acquireResource(), RealSpacePositionsOMPTarget::getDevicePtr(), RealSpacePositionsOMPTarget::mw_acceptParticlePos(), RealSpacePositionsOMPTarget::RealSpacePositionsOMPTarget(), RealSpacePositionsOMPTarget::resize(), and RealSpacePositionsOMPTarget::updateH2D().

RSoA_hostview

PosVectorSoa RSoA_hostview

private

host view of RSoA

Definition at line 235 of file RealSpacePositionsOMPTarget.h.

Referenced by RealSpacePositionsOMPTarget::getAllParticlePos(), RealSpacePositionsOMPTarget::getOneParticlePos(), RealSpacePositionsOMPTarget::mw_acceptParticlePos(), RealSpacePositionsOMPTarget::RealSpacePositionsOMPTarget(), RealSpacePositionsOMPTarget::resize(), RealSpacePositionsOMPTarget::setAllParticlePos(), RealSpacePositionsOMPTarget::setOneParticlePos(), and RealSpacePositionsOMPTarget::size().

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The documentation for this class was generated from the following file:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/RealSpacePositionsOMPTarget.h