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Merged
Qianruipku merged 4 commits into from
Mar 26, 2025
Merged

Update output formats in running.log #6053

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e79c1d0
update some timers
mohanchen Mar 25, 2025
3a8b520
update timer
mohanchen Mar 25, 2025
aabb29a
update output formats
mohanchen Mar 25, 2025
931f4ac
update print_cell
mohanchen Mar 26, 2025
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2 changes: 0 additions & 2 deletions source/driver_run.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,6 @@
void Driver::driver_run()
{
ModuleBase::TITLE("Driver", "driver_line");
ModuleBase::timer::tick("Driver", "driver_line");

//! 1: setup cell and atom information
// this warning should not be here, mohan 2024-05-22
Expand Down Expand Up @@ -93,6 +92,5 @@ void Driver::driver_run()

//! 6: output the json file
Json::create_Json(&ucell, PARAM);
ModuleBase::timer::tick("Driver", "driver_line");
return;
}
38 changes: 24 additions & 14 deletions source/module_basis/module_pw/pw_gatherscatter.h
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ namespace ModulePW
template <typename T>
void PW_Basis::gatherp_scatters(std::complex<T>* in, std::complex<T>* out) const
{
ModuleBase::timer::tick(this->classname, "gatherp_scatters");
//ModuleBase::timer::tick(this->classname, "gatherp_scatters");

if(this->poolnproc == 1) //In this case nst=nstot, nz = nplane,
{
Expand All @@ -32,7 +32,7 @@ void PW_Basis::gatherp_scatters(std::complex<T>* in, std::complex<T>* out) const
outp[iz] = inp[iz];
}
}
ModuleBase::timer::tick(this->classname, "gatherp_scatters");
//ModuleBase::timer::tick(this->classname, "gatherp_scatters");
return;
}
#ifdef __MPI
Expand All @@ -55,10 +55,15 @@ void PW_Basis::gatherp_scatters(std::complex<T>* in, std::complex<T>* out) const

//exchange data
//(nplane,nstot) to (numz[ip],ns, poolnproc)
if(typeid(T) == typeid(double))
MPI_Alltoallv(out, numr, startr, MPI_DOUBLE_COMPLEX, in, numg, startg, MPI_DOUBLE_COMPLEX, this->pool_world);
else if(typeid(T) == typeid(float))
MPI_Alltoallv(out, numr, startr, MPI_COMPLEX, in, numg, startg, MPI_COMPLEX, this->pool_world);
if(typeid(T) == typeid(double))
{
MPI_Alltoallv(out, numr, startr, MPI_DOUBLE_COMPLEX, in, numg, startg, MPI_DOUBLE_COMPLEX, this->pool_world);
}
else if(typeid(T) == typeid(float))
{
MPI_Alltoallv(out, numr, startr, MPI_COMPLEX, in, numg, startg, MPI_COMPLEX, this->pool_world);
}

// change (nz,ns) to (numz[ip],ns, poolnproc)
#ifdef _OPENMP
#pragma omp parallel for collapse(2)
Expand All @@ -80,7 +85,7 @@ void PW_Basis::gatherp_scatters(std::complex<T>* in, std::complex<T>* out) const
}

#endif
ModuleBase::timer::tick(this->classname, "gatherp_scatters");
//ModuleBase::timer::tick(this->classname, "gatherp_scatters");
return;
}

Expand All @@ -94,7 +99,7 @@ void PW_Basis::gatherp_scatters(std::complex<T>* in, std::complex<T>* out) const
template <typename T>
void PW_Basis::gathers_scatterp(std::complex<T>* in, std::complex<T>* out) const
{
ModuleBase::timer::tick(this->classname, "gathers_scatterp");
//ModuleBase::timer::tick(this->classname, "gathers_scatterp");

if(this->poolnproc == 1) //In this case nrxx=fftnx*fftny*nz, nst = nstot,
{
Expand Down Expand Up @@ -147,10 +152,15 @@ void PW_Basis::gathers_scatterp(std::complex<T>* in, std::complex<T>* out) const

//exchange data
//(numz[ip],ns, poolnproc) to (nplane,nstot)
if(typeid(T) == typeid(double))
MPI_Alltoallv(out, numg, startg, MPI_DOUBLE_COMPLEX, in, numr, startr, MPI_DOUBLE_COMPLEX, this->pool_world);
else if(typeid(T) == typeid(float))
MPI_Alltoallv(out, numg, startg, MPI_COMPLEX, in, numr, startr, MPI_COMPLEX, this->pool_world);
if(typeid(T) == typeid(double))
{
MPI_Alltoallv(out, numg, startg, MPI_DOUBLE_COMPLEX, in, numr, startr, MPI_DOUBLE_COMPLEX, this->pool_world);
}
else if(typeid(T) == typeid(float))
{
MPI_Alltoallv(out, numg, startg, MPI_COMPLEX, in, numr, startr, MPI_COMPLEX, this->pool_world);
}

#ifdef _OPENMP
#pragma omp parallel for schedule(static, 4096/sizeof(T))
#endif
Expand All @@ -175,10 +185,10 @@ void PW_Basis::gathers_scatterp(std::complex<T>* in, std::complex<T>* out) const
}

#endif
ModuleBase::timer::tick(this->classname, "gathers_scatterp");
//ModuleBase::timer::tick(this->classname, "gathers_scatterp");
return;
}



}
}
4 changes: 2 additions & 2 deletions source/module_cell/klist.cpp
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Expand Up @@ -52,7 +52,7 @@ void K_Vectors::set(const UnitCell& ucell,
{
ModuleBase::TITLE("K_Vectors", "set");

ofs << "\n\n\n\n";
ofs << "\n\n";
ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
ofs << " | |" << std::endl;
ofs << " | Setup K-points |" << std::endl;
Expand All @@ -61,7 +61,7 @@ void K_Vectors::set(const UnitCell& ucell,
ofs << " | We treat the spin as another set of k-points. |" << std::endl;
ofs << " | |" << std::endl;
ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;
ofs << "\n\n\n\n";
ofs << "\n\n";

ofs << "\n SETUP K-POINTS" << std::endl;

Expand Down
9 changes: 3 additions & 6 deletions source/module_cell/print_cell.cpp
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Expand Up @@ -23,19 +23,16 @@ namespace unitcell
bool direct = (Coordinate == "Direct");
std::string table;
table += direct? "DIRECT COORDINATES\n": FmtCore::format("CARTESIAN COORDINATES ( UNIT = %20.12f Bohr ).\n", lat0);
const std::string redundant_header = direct? "taud_": "tauc_";
table += FmtCore::format("%8s%20s%20s%20s%8s%20s%20s%20s\n", "atom", "x", "y", "z", "mag", "vx", "vy", "vz");
table += FmtCore::format("%8s%10s%10s%10s%8s%8s%8s%8s\n", "atom", "x", "y", "z", "mag", "vx", "vy", "vz");
for(int it = 0; it < ntype; it++)
{
for (int ia = 0; ia < atoms[it].na; ia++)
{
const double& x = direct? atoms[it].taud[ia].x: atoms[it].tau[ia].x;
const double& y = direct? atoms[it].taud[ia].y: atoms[it].tau[ia].y;
const double& z = direct? atoms[it].taud[ia].z: atoms[it].tau[ia].z;
table += FmtCore::format("%5s%-s%-5d%20.10f%20.10f%20.10f%8.4f%20.10f%20.10f%20.10f\n", // I dont know why there must be a redundant "tau[c|d]_" in the output. So ugly, it should be removed!
redundant_header,
table += FmtCore::format("%8s%10.3f%10.3f%10.3f%8.3f%8.3f%8.3f%8.3f\n",
atoms[it].label,
ia+1,
x,
y,
z,
Expand Down Expand Up @@ -140,4 +137,4 @@ namespace unitcell
ofs.close();
return;
}
}
}
6 changes: 4 additions & 2 deletions source/module_cell/test/unitcell_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1018,7 +1018,8 @@ TEST_F(UcellTest, PrintTauDirect)
ifs.open("print_tau_direct");
std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
EXPECT_THAT(str, testing::HasSubstr("DIRECT COORDINATES"));
EXPECT_THAT(str, testing::HasSubstr("taud_C1 0.1000000000 0.1000000000 0.1000000000"));
EXPECT_THAT(str, testing::HasSubstr(" C 0.100 0.100 0.100 0.000 0.100 0.100 0.100"));
EXPECT_THAT(str, testing::HasSubstr(" H 0.150 0.150 0.150 0.000 0.100 0.100 0.100"));
ifs.close();
remove("print_tau_direct");
}
Expand All @@ -1036,7 +1037,8 @@ TEST_F(UcellTest, PrintTauCartesian)
ifs.open("print_tau_Cartesian");
std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
EXPECT_THAT(str, testing::HasSubstr("CARTESIAN COORDINATES"));
EXPECT_THAT(str, testing::HasSubstr("tauc_C1 1.0000000000 1.0000000000 1.0000000000"));
EXPECT_THAT(str, testing::HasSubstr(" C 1.000 1.000 1.000 0.000 0.000 0.000 0.000"));
EXPECT_THAT(str, testing::HasSubstr(" H 1.500 1.500 1.500 0.000 0.000 0.000 0.000"));
ifs.close();
remove("print_tau_Cartesian");
}
Expand Down
6 changes: 3 additions & 3 deletions source/module_cell/unitcell.cpp
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Expand Up @@ -214,7 +214,7 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {

if (ok)
{
log << "\n\n\n\n";
log << "\n\n";
log << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
">>>>>>>>>>>>"
<< std::endl;
Expand Down Expand Up @@ -254,7 +254,7 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {
log << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<"
"<<<<<<<<<<<<"
<< std::endl;
log << "\n\n\n\n";
log << "\n\n";

log << " READING UNITCELL INFORMATION" << std::endl;
//========================
Expand Down Expand Up @@ -560,4 +560,4 @@ void UnitCell::compare_atom_labels(std::string label1, std::string label2) {
}
}
}
}
}
24 changes: 13 additions & 11 deletions source/module_elecstate/module_charge/charge_mixing.cpp
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Expand Up @@ -58,22 +58,24 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
}

// print into running.log
GlobalV::ofs_running<<"\n----------- Double Check Mixing Parameters Begin ------------"<<std::endl;
GlobalV::ofs_running<<"mixing_type: "<< this->mixing_mode <<std::endl;
GlobalV::ofs_running<<"mixing_beta: "<< this->mixing_beta <<std::endl;
GlobalV::ofs_running<<"mixing_gg0: "<< this->mixing_gg0 <<std::endl;
GlobalV::ofs_running<<"mixing_gg0_min: "<< PARAM.inp.mixing_gg0_min <<std::endl;
GlobalV::ofs_running<<"\n ----------- Charge Mixing Parameters ------------"<<std::endl;

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_type", this->mixing_mode);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_beta", this->mixing_beta);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_gg0", this->mixing_gg0);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_gg0_min", PARAM.inp.mixing_gg0_min);

if (PARAM.inp.nspin==2 || PARAM.inp.nspin==4)
{
GlobalV::ofs_running<<"mixing_beta_mag: "<< this->mixing_beta_mag <<std::endl;
GlobalV::ofs_running<<"mixing_gg0_mag: "<< PARAM.inp.mixing_gg0_mag <<std::endl;
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_beta_mag", this->mixing_beta_mag);
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_gg0_mag", PARAM.inp.mixing_gg0_mag);
}
if (PARAM.inp.mixing_angle > 0)
{
GlobalV::ofs_running<<"mixing_angle: "<< PARAM.inp.mixing_angle <<std::endl;
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_angle", PARAM.inp.mixing_angle);
}
GlobalV::ofs_running<<"mixing_ndim: "<< this->mixing_ndim <<std::endl;
GlobalV::ofs_running<<"----------- Double Check Mixing Parameters End ------------"<<std::endl;

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "mixing_ndim", this->mixing_ndim);

return;
}
Expand Down Expand Up @@ -240,4 +242,4 @@ bool Charge_Mixing::if_scf_oscillate(const int iteration, const double drho, con
}

return false;
}
}
8 changes: 4 additions & 4 deletions source/module_elecstate/potentials/pot_xc.cpp
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Expand Up @@ -12,8 +12,8 @@ namespace elecstate

void PotXC::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff)
{
ModuleBase::TITLE("PotXC", "cal_v_eff");
ModuleBase::timer::tick("PotXC", "cal_v_eff");
ModuleBase::TITLE("PotXC", "cal_veff");
ModuleBase::timer::tick("PotXC", "cal_veff");
const int nrxx_current = chg->nrxx;

//----------------------------------------------------------
Expand Down Expand Up @@ -41,7 +41,7 @@ void PotXC::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, Module
*(this->vtxc_) = std::get<1>(etxc_vtxc_v);
v_eff += std::get<2>(etxc_vtxc_v);
}
ModuleBase::timer::tick("PotXC", "cal_v_eff");
ModuleBase::timer::tick("PotXC", "cal_veff");
}

} // namespace elecstate
} // namespace elecstate
15 changes: 8 additions & 7 deletions source/module_elecstate/potentials/potential_new.cpp
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Expand Up @@ -163,7 +163,8 @@ void Potential::allocate()
void Potential::update_from_charge(const Charge*const chg, const UnitCell*const ucell)
{
ModuleBase::TITLE("Potential", "update_from_charge");
ModuleBase::timer::tick("Potential", "update_from_charge");
//ModuleBase::timer::tick("Potential", "update_from_charge");

if (!this->fixed_done)
{
this->cal_fixed_v(this->v_effective_fixed.data());
Expand Down Expand Up @@ -216,13 +217,14 @@ void Potential::update_from_charge(const Charge*const chg, const UnitCell*const
}
#endif

ModuleBase::timer::tick("Potential", "update_from_charge");
//ModuleBase::timer::tick("Potential", "update_from_charge");
}

void Potential::cal_fixed_v(double* vl_pseudo)
{
ModuleBase::TITLE("Potential", "cal_fixed_v");
ModuleBase::timer::tick("Potential", "cal_fixed_v");

this->v_effective_fixed.assign(this->v_effective_fixed.size(), 0.0);
for (size_t i = 0; i < this->components.size(); i++)
{
Expand All @@ -237,10 +239,11 @@ void Potential::cal_fixed_v(double* vl_pseudo)

void Potential::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff)
{
ModuleBase::TITLE("Potential", "cal_v_eff");
ModuleBase::TITLE("Potential", "cal_veff");
ModuleBase::timer::tick("Potential", "cal_veff");

const int nspin_current = this->v_effective.nr;
const int nrxx = this->v_effective.nc;
ModuleBase::timer::tick("Potential", "cal_v_eff");
// first of all, set v_effective to zero.
this->v_effective.zero_out();

Expand All @@ -264,7 +267,7 @@ void Potential::cal_v_eff(const Charge*const chg, const UnitCell*const ucell, Mo
}
}

ModuleBase::timer::tick("Potential", "cal_v_eff");
ModuleBase::timer::tick("Potential", "cal_veff");
}

void Potential::init_pot(int istep, const Charge*const chg)
Expand All @@ -278,8 +281,6 @@ void Potential::init_pot(int istep, const Charge*const chg)

this->update_from_charge(chg, this->ucell_);

// plots
// figure::picture(this->vr_eff1,GlobalC::rhopw->nx,GlobalC::rhopw->ny,GlobalC::rhopw->nz);
ModuleBase::timer::tick("Potential", "init_pot");
return;
}
Expand Down
6 changes: 3 additions & 3 deletions source/module_elecstate/read_pseudo.cpp
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Expand Up @@ -11,7 +11,7 @@
namespace elecstate {
void read_pseudo(std::ofstream& ofs, UnitCell& ucell) {
// read in non-local pseudopotential and ouput the projectors.
ofs << "\n\n\n\n";
ofs << "\n\n";
ofs << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>"
">>>>"
<< std::endl;
Expand Down Expand Up @@ -54,7 +54,7 @@ void read_pseudo(std::ofstream& ofs, UnitCell& ucell) {
ofs << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<"
"<<<<"
<< std::endl;
ofs << "\n\n\n\n";
ofs << "\n\n";

read_cell_pseudopots(PARAM.inp.pseudo_dir, ofs, ucell);

Expand Down Expand Up @@ -368,4 +368,4 @@ void print_unitcell_pseudo(const std::string& fn, UnitCell& ucell)
return;
}

}
}
2 changes: 1 addition & 1 deletion source/module_esolver/esolver.cpp
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Expand Up @@ -95,7 +95,7 @@ std::string determine_type()
ModuleBase::WARNING_QUIT("ESolver", "No such esolver_type combined with basis_type");
}

GlobalV::ofs_running << " The esolver type has been set to : " << esolver_type << std::endl;
GlobalV::ofs_running << "\n The esolver type: " << esolver_type << std::endl;

auto device_info = PARAM.inp.device;

Expand Down
2 changes: 1 addition & 1 deletion source/module_esolver/esolver_fp.h
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Expand Up @@ -56,7 +56,7 @@ class ESolver_FP: public ESolver
//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver);

//! Something to do after hamilt2density function in each iter loop.
//! Something to do after hamilt2rho function in each iter loop.
virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool &conv_esolver);

//! ------------------------------------------------------------------------------
Expand Down
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