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Full Offload of BuildDotProductandCalcRatio
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@anbenali
anbenali committed Mar 15, 2022
1 parent bf687ed commit 32f8743
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Showing 4 changed files with 172 additions and 174 deletions.
178 changes: 85 additions & 93 deletions src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.2.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -23,23 +23,24 @@
namespace qmcplusplus
{
/** shared function used by BuildDotProductsAndCalculateRatios */
void MultiDiracDeterminant::BuildDotProductsAndCalculateRatios_impl(int ref,
ValueType det0,
ValueType* restrict ratios,
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
OffloadMatrix<ValueType>& dotProducts,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign)
void MultiDiracDeterminant::BuildDotProductsAndCalculateRatios_impl(
int ref,
ValueType det0,
ValueType* restrict ratios,
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
OffloadMatrix<ValueType>& dotProducts,
const OffloadVector<int>& data,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign)
{
buildTableTimer.start();
const size_t num = psi.extent(1);
const size_t npairs = pairs.size();
const size_t num = psi.extent(1);
const size_t npairs = pairs.size();
const size_t nb_cols = dotProducts.cols();
//MatrixOperators::product_ABt(psiinv,psi,dotProducts);
const int* first=pairs.data(0);
const int* second=pairs.data(1);
const int* first = pairs.data(0);
const int* second = pairs.data(1);
for (size_t i = 0; i < npairs; ++i)
{
const int I = first[i];
Expand All @@ -58,10 +59,11 @@ void MultiDiracDeterminant::BuildDotProductsAndCalculateRatios_impl(int ref,
//ratios[count]=(count!=ref)?sign[count]*det0*CustomizedMatrixDet(n,dotProducts,it2+1):det0;
if (count != ref)
ratios[count] = sign[count] * det0 *
(n > MaxSmallDet ? det_calculator_.evaluate(dotProducts, it2 + 1, n) : calcSmallDeterminant(n, dotProducts.data(), it2 + 1,nb_cols));
(n > MaxSmallDet ? det_calculator_.evaluate(dotProducts, it2 + 1, n)
: calcSmallDeterminant(n, dotProducts.data(), it2 + 1, nb_cols));
it2 += 3 * n + 1;
}

ratios[ref] = det0;
readMatTimer.stop();
}
Expand All @@ -73,30 +75,28 @@ void MultiDiracDeterminant::mw_BuildDotProductsAndCalculateRatios_impl(
const RefVector<OffloadMatrix<ValueType>>& psiinv_list,
const RefVector<OffloadMatrix<ValueType>>& psi_list,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
const RefVector<OffloadMatrix<ValueType>>& dotProducts_list,
const RefVector<OffloadVector<ValueType>>& ratios_list)
{
const size_t npairs = pairs.size();
const size_t num = psi_list[0].get().extent(1);
const size_t nitems = sign.size();

const int* first=pairs.data(0);
const int* second=pairs.data(1);

const size_t num = psi_list[0].get().extent(1);
const size_t nitems = sign.size();

const int* first = pairs.data(0);
const int* second = pairs.data(1);


OffloadVector<ValueType*> psiinv_deviceptr_list(nw);
OffloadVector<ValueType*> psi_deviceptr_list(nw);
OffloadVector<ValueType*> dotProducts_deviceptr_list(nw);
OffloadVector<ValueType*> dotProducts_deviceptr_list(nw);

for (size_t iw = 0; iw < nw; iw++)
{
psiinv_deviceptr_list[iw] =psiinv_list[iw].get().device_data();
psi_deviceptr_list[iw] =psi_list[iw].get().device_data();
dotProducts_deviceptr_list[iw]=dotProducts_list[iw].get().device_data();
psiinv_deviceptr_list[iw] = psiinv_list[iw].get().device_data();
psi_deviceptr_list[iw] = psi_list[iw].get().device_data();
dotProducts_deviceptr_list[iw] = dotProducts_list[iw].get().device_data();
}

readMatTimer.start();
Expand All @@ -105,22 +105,22 @@ void MultiDiracDeterminant::mw_BuildDotProductsAndCalculateRatios_impl(
const size_t nb_cols_psiinv(psiinv_list[0].get().cols());
const size_t nb_cols_dotProd(dotProducts_list[0].get().cols());

auto* dotProducts_list_ptr = dotProducts_deviceptr_list.data();
const auto* psiinv_list_ptr = psiinv_deviceptr_list.data();
const auto* psi_list_ptr = psi_deviceptr_list.data();
auto* dotProducts_list_ptr = dotProducts_deviceptr_list.data();
const auto* psiinv_list_ptr = psiinv_deviceptr_list.data();
const auto* psi_list_ptr = psi_deviceptr_list.data();

PRAGMA_OFFLOAD("omp target teams distribute parallel for collapse(2) map(always,to: dotProducts_list_ptr[:nw]) \
map(always, to: psiinv_list_ptr[:nw], psi_list_ptr[:nw],first[:npairs],second[:npairs])")
map(always, to: psiinv_list_ptr[:nw], psi_list_ptr[:nw],first[:npairs],second[:npairs])")
for (size_t iw = 0; iw < nw; iw++)
for (size_t i = 0; i < npairs; ++i)
{
const int I = first[i];
const int J = second[i];
const int I = first[i];
const int J = second[i];

ValueType dotProducts_local = 0.0;
for (size_t ind=0;ind<num;ind++)
dotProducts_local += psiinv_list_ptr[iw][I*nb_cols_psiinv+ind] * psi_list_ptr[iw][J*nb_cols_psi+ind];
dotProducts_list_ptr[iw][I*nb_cols_dotProd+J]=dotProducts_local;
for (size_t ind = 0; ind < num; ind++)
dotProducts_local += psiinv_list_ptr[iw][I * nb_cols_psiinv + ind] * psi_list_ptr[iw][J * nb_cols_psi + ind];
dotProducts_list_ptr[iw][I * nb_cols_dotProd + J] = dotProducts_local;
}

const int max_ext_level = ndets_per_excitation_level_->size() - 1;
Expand Down Expand Up @@ -165,37 +165,34 @@ void MultiDiracDeterminant::mw_BuildDotProductsAndCalculateRatios_impl(
update_offsets(5);
}

if(max_ext_level>=6)
if (max_ext_level >= 6)
{
for (size_t iw = 0; iw < nw; iw++)
dotProducts_list[iw].get().updateFrom();
for (size_t iw = 0; iw < nw; iw++)
dotProducts_list[iw].get().updateFrom();
}
for (size_t ext_level = 6; ext_level <= max_ext_level; ext_level++)
{

mw_updateRatios_generic(ext_level, det_offset, data_offset, ratios_list, det_calculator_, data, sign, det0_list,
dotProducts_list);
update_offsets(ext_level);
}

for (size_t iw = 0; iw < nw; iw++)
{
dotProducts_list[iw].get().updateFrom();
ratios_list[iw].get().updateFrom();
}

readMatTimer.stop();
}


void MultiDiracDeterminant::BuildDotProductsAndCalculateRatios(int ref,
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
OffloadMatrix<ValueType>& dotProducts,
OffloadVector<ValueType>& ratios)
void MultiDiracDeterminant::BuildDotProductsAndCalculateRatios(
int ref,
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
const OffloadVector<int>& data,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
OffloadMatrix<ValueType>& dotProducts,
OffloadVector<ValueType>& ratios)
{
BuildDotProductsAndCalculateRatios_impl(ref, ValueType(1), ratios.data(), psiinv, psi, dotProducts, data, pairs,
sign);
Expand All @@ -208,7 +205,7 @@ void MultiDiracDeterminant::mw_BuildDotProductsAndCalculateRatios(
const RefVector<OffloadMatrix<ValueType>>& psiinv_list,
const RefVector<OffloadMatrix<ValueType>>& psi_list,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
const RefVector<OffloadMatrix<ValueType>>& dotProducts_list,
const RefVector<OffloadVector<ValueType>>& ratios_list)
Expand All @@ -217,17 +214,18 @@ void MultiDiracDeterminant::mw_BuildDotProductsAndCalculateRatios(
dotProducts_list, ratios_list);
}

void MultiDiracDeterminant::BuildDotProductsAndCalculateRatiosGrads(int ref,
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
const ValueType& det0_grad,
OffloadMatrix<ValueType>& dotProducts,
int dx,
int iat,
OffloadMatrix<GradType>& grads)
void MultiDiracDeterminant::BuildDotProductsAndCalculateRatiosGrads(
int ref,
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
const OffloadVector<int>& data,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
const ValueType& det0_grad,
OffloadMatrix<ValueType>& dotProducts,
int dx,
int iat,
OffloadMatrix<GradType>& grads)
{
BuildDotProductsAndCalculateRatios_impl(ref, det0_grad, WorkSpace.data(), psiinv, psi, dotProducts, data, pairs,
sign);
Expand All @@ -245,7 +243,7 @@ void MultiDiracDeterminant::mw_BuildDotProductsAndCalculateRatiosGrads(
const RefVector<OffloadMatrix<ValueType>>& psiinv_list,
const RefVector<OffloadMatrix<ValueType>>& psi_list,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
const RefVector<OffloadVector<ValueType>>& WorkSpace_list,
const RefVector<OffloadMatrix<ValueType>>& dotProducts_list,
Expand All @@ -264,7 +262,7 @@ void MultiDiracDeterminant::BuildDotProductsAndCalculateRatiosValueMatrixOnePart
const OffloadMatrix<ValueType>& psiinv,
const OffloadMatrix<ValueType>& psi,
const OffloadVector<int>& data,
const VectorSoaContainer<int,2,OffloadPinnedAllocator<int>>& pairs,
const VectorSoaContainer<int, 2, OffloadPinnedAllocator<int>>& pairs,
const OffloadVector<RealType>& sign,
OffloadMatrix<ValueType>& dotProducts,
int iat,
Expand Down Expand Up @@ -363,29 +361,27 @@ void MultiDiracDeterminant::mw_evaluateDetsForPtclMove(const RefVectorWithLeader
Vector<ValueType> psiV_list_host_view(psiV_list[iw].get().data(), psiV_list[iw].get().size());
det.getPhi()->evaluateValue(P_list[iw], iat, psiV_list_host_view);
///First heavy Transfer from Host to Device.
///psiV_list[iw].get().updateTo();
psiV_list[iw].get().updateTo();
}
det_leader.evalOrbTimer.stop();

det_leader.ExtraStuffTimer.start();
for (size_t iw = 0; iw < nw; iw++)
{
MultiDiracDeterminant& det = (det_list[iw]);
const auto& confgList = *det.ciConfigList;
const auto& confgList = *det.ciConfigList;
auto it(confgList[det.ReferenceDeterminant].occup.begin());
psiMinv_temp_list[iw].get() = psiMinv_list[iw].get();
// new_ratios_to_ref_list[iw].get()[det_leader.ReferenceDeterminant] = ValueType(1);
psiMinv_temp_list[iw].get() = psiMinv_list[iw].get();
for (size_t i = 0; i < det_leader.NumPtcls; i++)
psiV_temp_list[iw].get()[i] = psiV_list[iw].get()[*(it++)];
///Pin psiV_temp and new_ratios_to_ref_list to device
//psiV_temp_list[iw].get().updateTo();
//new_ratios_to_ref_list[iw].get().updateTo();
psiV_temp_list[iw].get().updateTo();
}

mw_DetRatioByColumn(nw, WorkingIndex, psiMinv_temp_list, psiV_temp_list, curRatio_list);
mw_InverseUpdateByColumn(nw, psiMinv_temp_list, psiV_temp_list, workV1_list, workV2_list, WorkingIndex,
curRatio_list);

for (size_t iw = 0; iw < nw; iw++)
{
for (size_t i = 0; i < det_leader.NumOrbitals; i++)
Expand Down Expand Up @@ -688,11 +684,8 @@ void MultiDiracDeterminant::mw_evaluateDetsAndGradsForPtclMove(
curRatio_list);
for (size_t iw = 0; iw < nw; iw++)
{
psiMinv_temp_list[iw].get().updateTo();
TpsiM_list[iw].get().updateTo();

new_ratios_to_ref_list[iw].get().updateTo();

psiMinv_temp_list[iw].get().updateTo();
TpsiM_list[iw].get().updateTo();
}
det_leader.mw_BuildDotProductsAndCalculateRatios(nw, det_leader.ReferenceDeterminant, det0_list, psiMinv_temp_list,
TpsiM_list, *det_leader.detData, *det_leader.uniquePairs,
Expand All @@ -719,10 +712,8 @@ void MultiDiracDeterminant::mw_evaluateDetsAndGradsForPtclMove(
for (size_t i = 0; i < det_leader.NumOrbitals; i++)
TpsiM_list[iw].get()(i, WorkingIndex) = dpsiV_list[iw].get()[i][idim];
det0_grad_list[iw] = ratioGradReflistIdim[iw] / curRatio_list[iw];

dpsiMinv_list[iw].get().updateTo();
TpsiM_list[iw].get().updateTo();
new_grads_list[iw].get().updateTo();
}

det_leader.mw_BuildDotProductsAndCalculateRatiosGrads(nw, det_leader.ReferenceDeterminant, WorkingIndex, idim,
Expand Down Expand Up @@ -922,7 +913,7 @@ void MultiDiracDeterminant::mw_updateRatios_generic(int ext_level,
const RefVector<OffloadMatrix<ValueType>>& dotProducts_list) const
{
const size_t nw = ratios_list.size();
const int* it2 = data.data() + data_offset;
const int* it2 = data.data() + data_offset;
for (size_t iw = 0; iw < nw; iw++)
for (size_t count = 0; count < (*ndets_per_excitation_level_)[ext_level]; ++count)
{
Expand All @@ -941,24 +932,24 @@ void MultiDiracDeterminant::mw_updateRatios(const size_t det_offset,
const std::vector<ValueType>& det0_list,
const RefVector<OffloadMatrix<ValueType>>& dotProducts_list) const
{
const size_t nw = ratios_list.size();
const size_t size_sign=sign.size();
const size_t nw = ratios_list.size();
const size_t size_sign = sign.size();
const size_t nb_cols_dotProd(dotProducts_list[0].get().cols());
const size_t ndet_ext = (*ndets_per_excitation_level_)[EXT_LEVEL];
const size_t ndet_ext = (*ndets_per_excitation_level_)[EXT_LEVEL];


OffloadVector<ValueType*> ratios_deviceptr_list(nw);
OffloadVector<ValueType*> dotProducts_deviceptr_list(nw);
OffloadVector<ValueType*> dotProducts_deviceptr_list(nw);

for (size_t iw = 0; iw < nw; iw++)
{
ratios_deviceptr_list[iw]=ratios_list[iw].get().device_data();
dotProducts_deviceptr_list[iw]=dotProducts_list[iw].get().device_data();
ratios_deviceptr_list[iw] = ratios_list[iw].get().device_data();
dotProducts_deviceptr_list[iw] = dotProducts_list[iw].get().device_data();
}

auto* ratios_list_ptr = ratios_deviceptr_list.data();
const auto* sign_ptr = sign.data();
const int* data_ptr = data.data();
const int* data_ptr = data.data();
const auto* det0_list_ptr = det0_list.data();
const auto* dotProducts_list_ptr = dotProducts_deviceptr_list.data();

Expand All @@ -968,15 +959,16 @@ void MultiDiracDeterminant::mw_updateRatios(const size_t det_offset,
for (size_t iw = 0; iw < nw; iw++)
for (size_t count = 0; count < ndet_ext; ++count)
{
size_t det_id = det_offset + count;
size_t det_id = det_offset + count;
ValueType ratios_local;
///Initialization here to avoid one additional transfer and allow the use of collapse(2)
// printf("iw=, %zu Before ratios_list_ptr[iw][0] %f \n", iw, ratios_list_ptr[iw][0]);
ratios_list_ptr[iw][0] = det0_list_ptr[iw];
ratios_local = sign_ptr[det_id] * det0_list_ptr[iw] *
// printf("iw=, %zu Before ratios_list_ptr[iw][0] %f \n", iw, ratios_list_ptr[iw][0]);
ratios_list_ptr[iw][0] = det0_list_ptr[iw];
ratios_local = sign_ptr[det_id] * det0_list_ptr[iw] *
CustomizedMatrixDet<EXT_LEVEL>::evaluate(dotProducts_list_ptr[iw],
(data_ptr+data_offset) + 1 + count * (3 * EXT_LEVEL + 1),nb_cols_dotProd);
ratios_list_ptr[iw][det_id] = ratios_local;
(data_ptr + data_offset) + 1 + count * (3 * EXT_LEVEL + 1),
nb_cols_dotProd);
ratios_list_ptr[iw][det_id] = ratios_local;
}
}

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