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Refactor Parallel_Reduce and optimize reduction operations #6925

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Merged
mohanchen merged 3 commits into from
Jan 29, 2026
Merged

Refactor Parallel_Reduce and optimize reduction operations #6925

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dceffe2
change reduce_all and reduce_pool
A-006 Jan 28, 2026
74f03b1
fix compile bug
A-006 Jan 28, 2026
1b5df26
fix compute bug
A-006 Jan 28, 2026
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8 changes: 8 additions & 0 deletions source/source_base/parallel_reduce.cpp
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Expand Up @@ -117,6 +117,14 @@ void Parallel_Reduce::reduce_pool<double>(double& object)
return;
}

template <>
void Parallel_Reduce::reduce_pool<int>(int* object, const int n)
{
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, object, n, MPI_INT, MPI_SUM, POOL_WORLD);
#endif
}

template <>
void Parallel_Reduce::reduce_pool<double>(double* object, const int n)
{
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3 changes: 2 additions & 1 deletion source/source_estate/module_charge/symmetry_rhog.cpp
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@@ -1,4 +1,5 @@
#include "symmetry_rho.h"
#include "source_base/parallel_reduce.h"
#include "source_base/parallel_global.h"
#include "source_hamilt/module_xc/xc_functional.h"

Expand All @@ -9,7 +10,7 @@ void Symmetry_rho::psymmg(std::complex<double>* rhog_part, const ModulePW::PW_Ba
int * fftixy2is = new int [rho_basis->fftnxy];
rho_basis->getfftixy2is(fftixy2is); //current proc
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, fftixy2is, rho_basis->fftnxy, MPI_INT, MPI_SUM, POOL_WORLD);
Parallel_Reduce::reduce_pool(fftixy2is, rho_basis->fftnxy);
if(rho_basis->poolnproc>1)
for (int i=0;i<rho_basis->fftnxy;++i)
fftixy2is[i]+=rho_basis->poolnproc-1;
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4 changes: 2 additions & 2 deletions source/source_io/output_log.cpp
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Expand Up @@ -4,7 +4,7 @@
#include "source_base/constants.h"
#include "source_base/formatter.h"
#include "source_base/global_variable.h"

#include "source_base/parallel_reduce.h"
#include "source_base/parallel_comm.h"

#ifdef __MPI
Expand Down Expand Up @@ -154,7 +154,7 @@ void output_vacuum_level(const UnitCell* ucell,
}

#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, ave, length, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
Parallel_Reduce::reduce_pool(ave, length);
#endif

int surface = nxyz / length;
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6 changes: 3 additions & 3 deletions source/source_pw/module_pwdft/elecond.cpp
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Expand Up @@ -93,9 +93,9 @@ void EleCond<FPTYPE, Device>::KG(const int& smear_type,
jjresponse_ks(ik, nt, dt, decut, wg, velop, ct11.data(), ct12.data(), ct22.data());
}
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, ct11.data(), nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
MPI_Allreduce(MPI_IN_PLACE, ct12.data(), nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
MPI_Allreduce(MPI_IN_PLACE, ct22.data(), nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
Parallel_Reduce::reduce_all(ct11.data(), nt);
Parallel_Reduce::reduce_all(ct12.data(), nt);
Parallel_Reduce::reduce_all(ct22.data(), nt);
#endif
//------------------------------------------------------------------
// Output
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7 changes: 4 additions & 3 deletions source/source_pw/module_pwdft/vnl_pw.cpp
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Expand Up @@ -9,6 +9,7 @@
#include "source_base/math_sphbes.h"
#include "source_base/math_ylmreal.h"
#include "source_base/memory.h"
#include "source_base/parallel_reduce.h"
#include "source_base/module_device/device.h"
#include "source_base/timer.h"
#include "source_pw/module_pwdft/kernels/vnl_op.h"
Expand Down Expand Up @@ -684,8 +685,8 @@ void pseudopot_cell_vnl::init_vnl(UnitCell& cell, const ModulePW::PW_Basis* rho_
}

#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, this->qq_nt.ptr, this->qq_nt.getSize(), MPI_DOUBLE, MPI_SUM, POOL_WORLD);
MPI_Allreduce(MPI_IN_PLACE, this->qq_so.ptr, this->qq_so.getSize(), MPI_DOUBLE_COMPLEX, MPI_SUM, POOL_WORLD);
Parallel_Reduce::reduce_pool(this->qq_nt.ptr, this->qq_nt.getSize());
Parallel_Reduce::reduce_pool(this->qq_so.ptr, this->qq_so.getSize());
#endif

// set the atomic specific qq_at matrices
Expand Down Expand Up @@ -1511,7 +1512,7 @@ void pseudopot_cell_vnl::newq(const ModuleBase::matrix& veff, const ModulePW::PW
}

#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, deeq.ptr, deeq.getSize(), MPI_DOUBLE, MPI_SUM, POOL_WORLD);
Parallel_Reduce::reduce_pool(deeq.ptr,deeq.getSize());
#endif

delete[] qnorm;
Expand Down
6 changes: 3 additions & 3 deletions source/source_pw/module_stodft/sto_dos.cpp
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Expand Up @@ -235,9 +235,9 @@ void Sto_DOS<FPTYPE, Device>::caldos(const double sigmain, const double de, cons
}
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, ks_dos.data(), ndos, MPI_DOUBLE, MPI_SUM, INT_BGROUP);
MPI_Allreduce(MPI_IN_PLACE, sto_dos.data(), ndos, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
MPI_Allreduce(MPI_IN_PLACE, error.data(), ndos, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
#endif
Parallel_Reduce::reduce_all(sto_dos.data(), ndos);
Parallel_Reduce::reduce_all(error.data(), ndos);
#endif
if (GlobalV::MY_RANK == 0)
{
std::string dosfile = PARAM.globalv.global_out_dir + "dos_sdft.txt";
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6 changes: 3 additions & 3 deletions source/source_pw/module_stodft/sto_elecond.cpp
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Expand Up @@ -1059,9 +1059,9 @@ void Sto_EleCond<FPTYPE, Device>::sKG(const int& smear_type,
} // ik loop
ModuleBase::timer::tick("Sto_EleCond", "kloop");
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, ct11.data(), nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
MPI_Allreduce(MPI_IN_PLACE, ct12.data(), nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
MPI_Allreduce(MPI_IN_PLACE, ct22.data(), nt, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
Parallel_Reduce::reduce_all(ct11.data(), nt);
Parallel_Reduce::reduce_all(ct12.data(), nt);
Parallel_Reduce::reduce_all(ct22.data(), nt);
#endif

//------------------------------------------------------------------
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10 changes: 5 additions & 5 deletions source/source_pw/module_stodft/sto_iter.cpp
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Expand Up @@ -248,7 +248,7 @@ void Stochastic_Iter<T, Device>::check_precision(const double ref, const double
}

#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, &error, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
Parallel_Reduce::reduce_all(error);
#endif
double relative_error = std::abs(error / ref);
GlobalV::ofs_running << info << "Relative Chebyshev Precision: " << relative_error * 1e9 << "E-09" << std::endl;
Expand Down Expand Up @@ -472,7 +472,7 @@ double Stochastic_Iter<T, Device>::calne(elecstate::ElecState* pes)
{
MPI_Allreduce(MPI_IN_PLACE, &KS_ne, 1, MPI_DOUBLE, MPI_SUM, BP_WORLD);
}
MPI_Allreduce(MPI_IN_PLACE, &sto_ne, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
Parallel_Reduce::reduce_all(sto_ne);
#endif

totne = KS_ne + sto_ne;
Expand Down Expand Up @@ -539,7 +539,7 @@ void Stochastic_Iter<T, Device>::sum_stoeband(Stochastic_WF<T, Device>& stowf,
{
MPI_Allreduce(MPI_IN_PLACE, &pes->f_en.demet, 1, MPI_DOUBLE, MPI_SUM, BP_WORLD);
}
MPI_Allreduce(MPI_IN_PLACE, &stodemet, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
Parallel_Reduce::reduce_all(stodemet);
#endif
pes->f_en.demet += stodemet;
this->check_precision(pes->f_en.demet, 1e-4, "TS");
Expand Down Expand Up @@ -580,7 +580,7 @@ void Stochastic_Iter<T, Device>::sum_stoeband(Stochastic_WF<T, Device>& stowf,
}
}
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, &sto_eband, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
Parallel_Reduce::reduce_all(sto_eband);
#endif
pes->f_en.eband += sto_eband;
ModuleBase::timer::tick("Stochastic_Iter", "sum_stoeband");
Expand Down Expand Up @@ -694,7 +694,7 @@ void Stochastic_Iter<T, Device>::cal_storho(const UnitCell& ucell,
sto_ne *= ucell.omega / wfc_basis->nxyz;

#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, &sto_ne, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
Parallel_Reduce::reduce_pool(sto_ne);
#endif
double factor = targetne / (KS_ne + sto_ne);
if (std::abs(factor - 1) > 1e-10)
Expand Down
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