abacus-develop/source/source_md/fire.cpp at develop · AroundPeking/abacus-develop · GitHub

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#include "fire.h"

#include "md_func.h"

#ifdef __MPI

#include "mpi.h"

#endif

#include "source_base/timer.h"

FIRE::FIRE(const Parameter& param_in, UnitCell& unit_in) : MD_base(param_in, unit_in)

{

force_thr = param_in.inp.force_thr;

dt_max = -1.0;

alpha_start = 0.10;

alpha = alpha_start;

finc = 1.1;

fdec = 0.5;

f_alpha = 0.99;

n_min = 4;

negative_count = 0;

max = 0.0;

force_thr = 1e-3;

}

FIRE::~FIRE()

{

}

void FIRE::setup(ModuleESolver::ESolver* p_esolver, const std::string& global_readin_dir)

{

ModuleBase::TITLE("FIRE", "setup");

ModuleBase::timer::start("FIRE", "setup");

MD_base::setup(p_esolver, global_readin_dir);

check_force();

ModuleBase::timer::end("FIRE", "setup");

return;

}

void FIRE::first_half(std::ofstream& ofs)

{

ModuleBase::TITLE("FIRE", "first_half");

ModuleBase::timer::start("FIRE", "first_half");

MD_base::update_vel(force);

check_fire();

MD_base::update_pos();

ModuleBase::timer::end("FIRE", "first_half");

return;

}

void FIRE::second_half(void)

{

ModuleBase::TITLE("FIRE", "second_half");

ModuleBase::timer::start("FIRE", "second_half");

MD_base::update_vel(force);

check_force();

ModuleBase::timer::end("FIRE", "second_half");

return;

}

void FIRE::print_md(std::ofstream& ofs, const bool& cal_stress)

{

MD_base::print_md(ofs, cal_stress);

const double max_force = max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU;

ofs << " LARGEST FORCE (eV/A) : " << max_force << std::endl;

std::cout << " LARGEST FORCE (eV/A) : " << max_force << std::endl;

return;

}

void FIRE::write_restart(const std::string& global_out_dir)

{

if (!my_rank)

{

std::stringstream ssc;

ssc << global_out_dir << "Restart_md.txt";

std::ofstream file(ssc.str().c_str());

file << step_ + step_rst_ << std::endl;

file << md_tfirst << std::endl;

file << alpha << std::endl;

file << negative_count << std::endl;

file << dt_max << std::endl;

file << md_dt << std::endl;

file.close();

}

#ifdef __MPI

MPI_Barrier(MPI_COMM_WORLD);

#endif

return;

}

void FIRE::restart(const std::string& global_readin_dir)

{

bool ok = true;

if (!my_rank)

{

std::stringstream ssc;

ssc << global_readin_dir << "Restart_md.txt";

std::ifstream file(ssc.str().c_str());

if (!file)

{

ok = false;

}

if (ok)

{

file >> step_rst_ >> md_tfirst >> alpha >> negative_count >> dt_max >> md_dt;

file.close();

}

#ifdef __MPI

MPI_Bcast(&ok, 1, MPI_INT, 0, MPI_COMM_WORLD);

#endif

if (!ok)

{

ModuleBase::WARNING_QUIT("mdrun", "no Restart_md.txt !");

}

#ifdef __MPI

MPI_Bcast(&step_rst_, 1, MPI_INT, 0, MPI_COMM_WORLD);

MPI_Bcast(&md_tfirst, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);

MPI_Bcast(&alpha, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);

MPI_Bcast(&negative_count, 1, MPI_INT, 0, MPI_COMM_WORLD);

MPI_Bcast(&dt_max, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);

MPI_Bcast(&md_dt, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);

#endif

return;

}

void FIRE::check_force(void)

{

max = 0;

for (int i = 0; i < ucell.nat; ++i)

{

for (int j = 0; j < 3; ++j)

{

if (max < std::abs(force[i][j]))

{

max = std::abs(force[i][j]);

}

if (2.0 * max < force_thr)

{

stop = true;

}

return;

}

void FIRE::check_fire(void)

{

double P = 0.0;

double sumforce = 0.0;

double normvel = 0.0;

/// initial dt_max

if (dt_max < 0)

{

dt_max = 2.5 * md_dt;

}

for (int i = 0; i < ucell.nat; ++i)

{

P += vel[i].x * force[i].x + vel[i].y * force[i].y + vel[i].z * force[i].z;

sumforce += force[i].norm2();

normvel += vel[i].norm2();

}

sumforce = sqrt(sumforce);

normvel = sqrt(normvel);

for (int i = 0; i < ucell.nat; ++i)

{

for (int j = 0; j < 3; ++j)

{

vel[i][j] = (1.0 - alpha) * vel[i][j] + alpha * force[i][j] / sumforce * normvel;

}

if (P > 0)

{

negative_count++;

if (negative_count >= n_min)

{

md_dt = std::min(md_dt * finc, dt_max);

alpha *= f_alpha;

}

else

{

md_dt *= fdec;

negative_count = 0;

for (int i = 0; i < ucell.nat; ++i)

{

for (int j = 0; j < 3; ++j)

{

vel[i][j] = 0;

}

alpha = alpha_start;

}

return;

}

abacus-develop/source/source_md/fire.cpp at develop · AroundPeking/abacus-develop · GitHub

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