C++ ThrData类代码示例

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本文整理汇总了C++中ThrData类的典型用法代码示例。如果您正苦于以下问题：C++ ThrData类的具体用法？C++ ThrData怎么用？C++ ThrData使用的例子？那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。

在下文中一共展示了ThrData类的20个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于我们的系统推荐出更棒的C++代码示例。

示例1: ev_init

void PairDPDOMP::compute(int eflag, int vflag)
{
  ev_init(eflag,vflag);

  const int nall = atom->nlocal + atom->nghost;
  const int inum = list->inum;

  // number of threads has changed. reallocate pool of pRNGs
  if (nthreads != comm->nthreads) {
    if (random_thr) {
      for (int i=1; i < nthreads; ++i)
        delete random_thr[i];

      delete[] random_thr;
    }

    nthreads = comm->nthreads;
    random_thr = new RanMars*[nthreads];
    for (int i=1; i < nthreads; ++i)
      random_thr[i] = NULL;

    // to ensure full compatibility with the serial DPD style
    // we use the serial random number generator instance for thread 0
    random_thr[0] = random;
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    // generate a random number generator instance for
    // all threads != 0. make sure we use unique seeds.
    if ((tid > 0) && (random_thr[tid] == NULL))
      random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
                                    + comm->nprocs*tid);

    if (evflag) {
      if (eflag) {
        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
      else eval<0,0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:lammps，项目名称:lammps，代码行数:60，代码来源:pair_dpd_omp.cpp

示例2: ev_init

void AngleDipoleOMP::compute(int eflag, int vflag)
{
  ev_init(eflag,vflag);

  if (!force->newton_bond)
    error->all(FLERR,"'newton' flag for bonded interactions must be 'on'");

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = neighbor->nanglelist;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (inum > 0) {
      if (evflag)
        eval<1>(ifrom, ito, thr);
      else
        eval<0>(ifrom, ito, thr);
    }
    thr->timer(Timer::BOND);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region

}

开发者ID:lammps，项目名称:lammps，代码行数:33，代码来源:angle_dipole_omp.cpp

示例3: omp_times

void omp_times(FixOMP *fix, const char *label, enum Timer::ttype which,
                      const int nthreads,FILE *scr, FILE *log)
{
  const char fmt[] = "%-8s|%- 12.5g|%- 12.5g|%- 12.5g|%6.1f |%6.2f\n";
  double time_min, time_max, time_avg, time_total, time_std;

  time_min =  1.0e100;
  time_max = -1.0e100;
  time_total = time_avg = time_std = 0.0;

  for (int i=0; i < nthreads; ++i) {
    ThrData *thr = fix->get_thr(i);
    double tmp=thr->get_time(which);
    time_min = MIN(time_min,tmp);
    time_max = MAX(time_max,tmp);
    time_avg += tmp;
    time_std += tmp*tmp;
    time_total += thr->get_time(Timer::ALL);
  }

  time_avg /= nthreads;
  time_std /= nthreads;
  time_total /= nthreads;

  if (time_avg > 1.0e-10)
    time_std = sqrt(time_std/time_avg - time_avg)*100.0;
  else
    time_std = 0.0;

  if (scr) fprintf(scr,fmt,label,time_min,time_avg,time_max,time_std,
                   time_avg/time_total*100.0);
  if (log) fprintf(log,fmt,label,time_min,time_avg,time_max,time_std,
                   time_avg/time_total*100.0);
}

开发者ID:albapa，项目名称:lammps，代码行数:34，代码来源:finish.cpp

示例4: ev_setup

void PairEDIPOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = vflag_atom = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (eflag) {
        if (vflag_atom) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (vflag_atom) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else eval<0,0,0>(ifrom, ito, thr);

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:jjjalkanen，项目名称:lammps，代码行数:35，代码来源:pair_edip_omp.cpp

示例5: defined

void PairLJCutTIP4PLongSoftOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) ev_setup(eflag,vflag);
  else evflag = vflag_fdotr = 0;

  const int nlocal = atom->nlocal;
  const int nall = nlocal + atom->nghost;

  // reallocate hneigh_thr & newsite_thr if necessary
  // initialize hneigh_thr[0] to -1 on steps when reneighboring occurred
  // initialize hneigh_thr[2] to 0 every step

  if (atom->nmax > nmax) {
    nmax = atom->nmax;
    memory->destroy(hneigh_thr);
    memory->create(hneigh_thr,nmax,"pair:hneigh_thr");
    memory->destroy(newsite_thr);
    memory->create(newsite_thr,nmax,"pair:newsite_thr");
  }

  int i;
  // tag entire list as completely invalid after a neighbor
  // list update, since that can change the order of atoms.
  if (neighbor->ago == 0)
    for (i = 0; i < nall; i++) hneigh_thr[i].a = -1;

  // indicate that the coordinates for the M point need to
  // be updated. this needs to be done in every step.
  for (i = 0; i < nall; i++) hneigh_thr[i].t = 0;

  const int nthreads = comm->nthreads;
  const int inum = list->inum;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (eflag) {
        if (vflag) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (vflag) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else eval<0,0,0>(ifrom, ito, thr);

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:jjjalkanen，项目名称:lammps，代码行数:58，代码来源:pair_lj_cut_tip4p_long_soft_omp.cpp

示例6: ev_setup

void PairHbondDreidingMorseOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

  if (!hbcount_thr) {
    hbcount_thr = new double[nthreads];
    hbeng_thr = new double[nthreads];
  }

  for (int i=0; i < nthreads; ++i) {
    hbcount_thr[i] = 0.0;
    hbeng_thr[i] = 0.0;
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (eflag) {
        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
      else eval<0,0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region

  // reduce per thread hbond data
  if (eflag_global) {
    pvector[0] = 0.0;
    pvector[1] = 0.0;
    for (int i=0; i < nthreads; ++i) {
      pvector[0] += hbcount_thr[i];
      pvector[1] += hbeng_thr[i];
    }
  }
}

开发者ID:jjjalkanen，项目名称:lammps，代码行数:58，代码来源:pair_hbond_dreiding_morse_omp.cpp

示例7: ev_setup

void PairADPOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;

  const int nlocal = atom->nlocal;
  const int nall = nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

  // grow energy and fp arrays if necessary
  // need to be atom->nmax in length

  if (atom->nmax > nmax) {
    memory->destroy(rho);
    memory->destroy(fp);
    memory->destroy(mu);
    memory->destroy(lambda);
    nmax = atom->nmax;
    memory->create(rho,nthreads*nmax,"pair:rho");
    memory->create(fp,nmax,"pair:fp");
    memory->create(mu,nthreads*nmax,3,"pair:mu");
    memory->create(lambda,nthreads*nmax,6,"pair:lambda");
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
    
    if (force->newton_pair)
      thr->init_adp(nall, rho, mu, lambda);
    else
      thr->init_adp(nlocal, rho, mu, lambda);

    if (evflag) {
      if (eflag) {
	if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
	else eval<1,1,0>(ifrom, ito, thr);
      } else {
	if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
	else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
      else eval<0,0,0>(ifrom, ito, thr);
    }

    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:Polyun，项目名称:LIGGGHTS-PUBLIC，代码行数:57，代码来源:pair_adp_omp.cpp

示例8: ev_setup

void PairDPDTstatOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

  if (!random_thr)
    random_thr = new RanMars*[nthreads];

  // to ensure full compatibility with the serial DPD style
  // we use is random number generator instance for thread 0
  random_thr[0] = random;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    // generate a random number generator instance for
    // all threads != 0. make sure we use unique seeds.
    if (random_thr && tid > 0)
      random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
                                    + comm->nprocs*tid);

    if (evflag) {
      if (eflag) {
        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
      else eval<0,0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:milfeld，项目名称:lammps，代码行数:51，代码来源:pair_dpd_tstat_omp.cpp

示例9: defined

PPPMOMP::~PPPMOMP()
{
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
  {
#if defined(_OPENMP)
    const int tid = omp_get_thread_num();
#else
    const int tid = 0;
#endif
    ThrData *thr = fix->get_thr(tid);
    thr->init_pppm(-order,memory);
  }
}

开发者ID:dboemer，项目名称:lammps，代码行数:15，代码来源:pppm_omp.cpp

示例10: ev_setup

void PairPeriLPSOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

  // grow bond forces array if necessary

  if (atom->nmax > nmax) {
    memory->destroy(s0_new);
    memory->destroy(theta);
    nmax = atom->nmax;
    memory->create(s0_new,nmax,"pair:s0_new");
    memory->create(theta,nmax,"pair:theta");
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (eflag) {
        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
      else eval<0,0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:jjjalkanen，项目名称:lammps，代码行数:48，代码来源:pair_peri_lps_omp.cpp

示例11: ev_setup

void PairMEAMSplineOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = listfull->inum;

  if (listhalf->inum != inum)
    error->warning(FLERR,"inconsistent half and full neighborlist");

  // Grow per-atom array if necessary.

  if (atom->nmax > nmax) {
    memory->destroy(Uprime_values);
    nmax = atom->nmax;
    memory->create(Uprime_values,nmax*nthreads,"pair:Uprime");
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    thr->init_eam(nall,Uprime_values);

    if (evflag) {
      if (eflag) {
        eval<1,1>(ifrom, ito, thr);
      } else {
        eval<1,0>(ifrom, ito, thr);
      }
    } else {
      eval<0,0>(ifrom, ito, thr);
    }

    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:FranciscoHG，项目名称:lammps，代码行数:46，代码来源:pair_meam_spline_omp.cpp

示例12: defined

void PPPMCGOMP::compute(int eflag, int vflag)
{

  PPPMCG::compute(eflag,vflag);

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
#if defined(_OPENMP)
    const int tid = omp_get_thread_num();
#else
    const int tid = 0;
#endif
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:Clockwork-Sphinx，项目名称:lammps，代码行数:19，代码来源:pppm_cg_omp.cpp

示例13: ev_setup

void PairLJCutCoulMSMOMP::compute(int eflag, int vflag)
{
  if (force->kspace->scalar_pressure_flag)
    error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' "
      "with OMP MSM Pair styles");

  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (eflag) {
        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
      else eval<0,0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:Clockwork-Sphinx，项目名称:lammps，代码行数:42，代码来源:pair_lj_cut_coul_msm_omp.cpp

示例14: ev_setup

void PairGaussOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;
  double occ = 0.0;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag) reduction(+:occ)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (eflag) {
        if (force->newton_pair) occ = eval<1,1,1>(ifrom, ito, thr);
        else occ = eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) occ = eval<1,0,1>(ifrom, ito, thr);
        else occ = eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (force->newton_pair) occ = eval<0,0,1>(ifrom, ito, thr);
      else occ = eval<0,0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region

  if (eflag_global) pvector[0] = occ;
}

开发者ID:jjjalkanen，项目名称:lammps，代码行数:41，代码来源:pair_gauss_omp.cpp

示例15: ev_setup

void DihedralHarmonicOMP::compute(int eflag, int vflag)
{

  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = neighbor->ndihedrallist;

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (inum > 0) {
      if (evflag) {
        if (eflag) {
          if (force->newton_bond) eval<1,1,1>(ifrom, ito, thr);
          else eval<1,1,0>(ifrom, ito, thr);
        } else {
          if (force->newton_bond) eval<1,0,1>(ifrom, ito, thr);
          else eval<1,0,0>(ifrom, ito, thr);
        }
      } else {
        if (force->newton_bond) eval<0,0,1>(ifrom, ito, thr);
        else eval<0,0,0>(ifrom, ito, thr);
      }
    }
    thr->timer(Timer::BOND);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:jjjalkanen，项目名称:lammps，代码行数:40，代码来源:dihedral_harmonic_omp.cpp

示例16: MPI_Comm_rank


//.........这里部分代码省略.........
    if (timer->has_sync())
      mpi_timings("Sync",timer,Timer::SYNC,world,nprocs,
                  nthreads,me,time_loop,screen,logfile);

    time = time_other;
    MPI_Allreduce(&time,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
    time = tmp/nprocs;

    const char *fmt;
    if (timer->has_full())
      fmt = "Other   |            |%- 12.4g|            |       |       |%6.2f\n";
    else
      fmt = "Other   |            |%- 12.4g|            |       |%6.2f\n";

    if (me == 0) {
      if (screen) fprintf(screen,fmt,time,time/time_loop*100.0);
      if (logfile) fprintf(logfile,fmt,time,time/time_loop*100.0);
    }
  }

#ifdef LMP_USER_OMP
  const char thr_hdr_fmt[] =
    "\nThread timing breakdown (MPI rank %d):\nTotal threaded time %.4g / %.1f%%\n";
  const char thr_header[] =
    "Section |  min time  |  avg time  |  max time  |%varavg| %total\n"
    "---------------------------------------------------------------\n";

  int ifix = modify->find_fix("package_omp");

  // print thread breakdown only with full timer detail

  if ((ifix >= 0) && timer->has_full() && me == 0) {
    double thr_total = 0.0;
    ThrData *td;
    FixOMP *fixomp = static_cast<FixOMP *>(lmp->modify->fix[ifix]);
    for (i=0; i < nthreads; ++i) {
      td = fixomp->get_thr(i);
      thr_total += td->get_time(Timer::ALL);
    }
    thr_total /= (double) nthreads;

    if (thr_total > 0.0) {
      if (screen) {
        fprintf(screen,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0);
        fputs(thr_header,screen);
      }
      if (logfile) {
        fprintf(logfile,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0);
        fputs(thr_header,logfile);
      }

      omp_times(fixomp,"Pair",Timer::PAIR,nthreads,screen,logfile);

      if (atom->molecular)
        omp_times(fixomp,"Bond",Timer::BOND,nthreads,screen,logfile);

      if (force->kspace)
        omp_times(fixomp,"Kspace",Timer::KSPACE,nthreads,screen,logfile);

      omp_times(fixomp,"Neigh",Timer::NEIGH,nthreads,screen,logfile);
      omp_times(fixomp,"Reduce",Timer::COMM,nthreads,screen,logfile);
    }
  }
#endif

  if (lmp->kokkos && lmp->kokkos->ngpu > 0)

开发者ID:albapa，项目名称:lammps，代码行数:67，代码来源:finish.cpp

示例17: pow

void PPPMCGOMP::compute_gf_ik()
{
  const double * const prd = (triclinic==0) ? domain->prd : domain->prd_lamda;

  const double xprd = prd[0];
  const double yprd = prd[1];
  const double zprd = prd[2];
  const double zprd_slab = zprd*slab_volfactor;
  const double unitkx = (MY_2PI/xprd);
  const double unitky = (MY_2PI/yprd);
  const double unitkz = (MY_2PI/zprd_slab);

  const int nbx = static_cast<int> ((g_ewald*xprd/(MY_PI*nx_pppm)) *
                                    pow(-log(EPS_HOC),0.25));
  const int nby = static_cast<int> ((g_ewald*yprd/(MY_PI*ny_pppm)) *
                                    pow(-log(EPS_HOC),0.25));
  const int nbz = static_cast<int> ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
                                    pow(-log(EPS_HOC),0.25));
  const int numk = nxhi_fft - nxlo_fft + 1;
  const int numl = nyhi_fft - nylo_fft + 1;

  const int twoorder = 2*order;

#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
  {
    double snx,sny,snz;
    double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
    double sum1,dot1,dot2;
    double numerator,denominator;
    double sqk;

    int k,l,m,nx,ny,nz,kper,lper,mper,n,nfrom,nto,tid;

    loop_setup_thr(nfrom, nto, tid, nfft, comm->nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);

    for (n = nfrom; n < nto; ++n) {
      m = n / (numl*numk);
      l = (n - m*numl*numk) / numk;
      k = n - m*numl*numk - l*numk;
      m += nzlo_fft;
      l += nylo_fft;
      k += nxlo_fft;

      mper = m - nz_pppm*(2*m/nz_pppm);
      snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm));

      lper = l - ny_pppm*(2*l/ny_pppm);
      sny = square(sin(0.5*unitky*lper*yprd/ny_pppm));

      kper = k - nx_pppm*(2*k/nx_pppm);
      snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm));

      sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper);

      if (sqk != 0.0) {
	numerator = 12.5663706/sqk;
	denominator = gf_denom(snx,sny,snz);
	sum1 = 0.0;

	for (nx = -nbx; nx <= nbx; nx++) {
	  qx = unitkx*(kper+nx_pppm*nx);
	  sx = exp(-0.25*square(qx/g_ewald));
	  argx = 0.5*qx*xprd/nx_pppm;
	  wx = powsinxx(argx,twoorder);

	  for (ny = -nby; ny <= nby; ny++) {
	    qy = unitky*(lper+ny_pppm*ny);
	    sy = exp(-0.25*square(qy/g_ewald));
	    argy = 0.5*qy*yprd/ny_pppm;
	    wy = powsinxx(argy,twoorder);

	    for (nz = -nbz; nz <= nbz; nz++) {
	      qz = unitkz*(mper+nz_pppm*nz);
	      sz = exp(-0.25*square(qz/g_ewald));
	      argz = 0.5*qz*zprd_slab/nz_pppm;
	      wz = powsinxx(argz,twoorder);

	      dot1 = unitkx*kper*qx + unitky*lper*qy + unitkz*mper*qz;
	      dot2 = qx*qx+qy*qy+qz*qz;
	      sum1 += (dot1/dot2) * sx*sy*sz * wx*wy*wz;
	    }
	  }
	}
	greensfn[n] = numerator*sum1/denominator;
      } else greensfn[n] = 0.0;
    }
    thr->timer(Timer::KSPACE);
  } // end of parallel region
}

开发者ID:Clockwork-Sphinx，项目名称:lammps，代码行数:93，代码来源:pppm_cg_omp.cpp

示例18: ev_setup

void PairCDEAMOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

  // grow energy and fp arrays if necessary
  // need to be atom->nmax in length

  if (atom->nmax > nmax) {
    memory->destroy(rho);
    memory->destroy(rhoB);
    memory->destroy(D_values);
    memory->destroy(fp);
    nmax = atom->nmax;
    memory->create(rho,nthreads*nmax,"pair:rho");
    memory->create(rhoB,nthreads*nmax,"pair:mu");
    memory->create(D_values,nthreads*nmax,"pair:D_values");
    memory->create(fp,nmax,"pair:fp");
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (force->newton_pair)
      thr->init_cdeam(nall, rho, rhoB, D_values);
    else
      thr->init_cdeam(atom->nlocal, rho, rhoB, D_values);

    switch (cdeamVersion) {

    case 1:

      if (evflag) {
        if (eflag) {
          if (force->newton_pair) eval<1,1,1,1>(ifrom, ito, thr);
          else eval<1,1,0,1>(ifrom, ito, thr);
        } else {
          if (force->newton_pair) eval<1,0,1,1>(ifrom, ito, thr);
          else eval<1,0,0,1>(ifrom, ito, thr);
        }
      } else {
        if (force->newton_pair) eval<0,0,1,1>(ifrom, ito, thr);
        else eval<0,0,0,1>(ifrom, ito, thr);
      }
      break;

    case 2:

      if (evflag) {
        if (eflag) {
          if (force->newton_pair) eval<1,1,1,2>(ifrom, ito, thr);
          else eval<1,1,0,2>(ifrom, ito, thr);
        } else {
          if (force->newton_pair) eval<1,0,1,2>(ifrom, ito, thr);
          else eval<1,0,0,2>(ifrom, ito, thr);
        }
      } else {
        if (force->newton_pair) eval<0,0,1,2>(ifrom, ito, thr);
        else eval<0,0,0,2>(ifrom, ito, thr);
      }
      break;

    default:
      {
#if defined(_OPENMP)
#pragma omp master
#endif
        error->all(FLERR,"unsupported eam/cd pair style variant");
      }
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:Clockwork-Sphinx，项目名称:lammps，代码行数:88，代码来源:pair_cdeam_omp.cpp

示例19: ev_setup

void PairGranHertzHistoryOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int nthreads = comm->nthreads;
  const int inum = list->inum;

  const int shearupdate = (update->setupflag) ? 0 : 1;

  // update rigid body info for owned & ghost atoms if using FixRigid masses
  // body[i] = which body atom I is in, -1 if none
  // mass_body = mass of each rigid body

  if (fix_rigid && neighbor->ago == 0) {
    int tmp;
    int *body = (int *) fix_rigid->extract("body",tmp);
    double *mass_body = (double *) fix_rigid->extract("masstotal",tmp);
    if (atom->nmax > nmax) {
      memory->destroy(mass_rigid);
      nmax = atom->nmax;
      memory->create(mass_rigid,nmax,"pair:mass_rigid");
    }
    int nlocal = atom->nlocal;
    for (int i = 0; i < nlocal; i++)
      if (body[i] >= 0) mass_rigid[i] = mass_body[body[i]];
      else mass_rigid[i] = 0.0;
    comm->forward_comm_pair(this);
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    if (evflag) {
      if (shearupdate) {
        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
        else eval<1,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
        else eval<1,0,0>(ifrom, ito, thr);
      }
    } else {
      if (shearupdate) {
        if (force->newton_pair) eval<0,1,1>(ifrom, ito, thr);
        else eval<0,1,0>(ifrom, ito, thr);
      } else {
        if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
        else eval<0,0,0>(ifrom, ito, thr);
      }
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
  } // end of omp parallel region
}

开发者ID:Clockwork-Sphinx，项目名称:lammps，代码行数:65，代码来源:pair_gran_hertz_history_omp.cpp

示例20: ev_setup

void PairBrownianPolyOMP::compute(int eflag, int vflag)
{
  if (eflag || vflag) {
    ev_setup(eflag,vflag);
  } else evflag = vflag_fdotr = 0;

  const int nall = atom->nlocal + atom->nghost;
  const int inum = list->inum;

  // This section of code adjusts R0/RT0/RS0 if necessary due to changes
  // in the volume fraction as a result of fix deform or moving walls

  double dims[3], wallcoord;
  if (flagVF) // Flag for volume fraction corrections
    if (flagdeform || flagwall == 2){ // Possible changes in volume fraction
      if (flagdeform && !flagwall)
        for (int j = 0; j < 3; j++)
          dims[j] = domain->prd[j];
      else if (flagwall == 2 || (flagdeform && flagwall == 1)){
        double wallhi[3], walllo[3];
        for (int j = 0; j < 3; j++){
          wallhi[j] = domain->prd[j];
          walllo[j] = 0;
        }
        for (int m = 0; m < wallfix->nwall; m++){
          int dim = wallfix->wallwhich[m] / 2;
          int side = wallfix->wallwhich[m] % 2;
          if (wallfix->xstyle[m] == VARIABLE){
            wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
          }
          else wallcoord = wallfix->coord0[m];
          if (side == 0) walllo[dim] = wallcoord;
          else wallhi[dim] = wallcoord;
        }
        for (int j = 0; j < 3; j++)
          dims[j] = wallhi[j] - walllo[j];
      }
      double vol_T = dims[0]*dims[1]*dims[2];
      double vol_f = vol_P/vol_T;
      if (flaglog == 0) {
        R0  = 6*MY_PI*mu*rad*(1.0 + 2.16*vol_f);
        RT0 = 8*MY_PI*mu*cube(rad);
        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.33*vol_f + 2.80*vol_f*vol_f);
      } else {
        R0  = 6*MY_PI*mu*rad*(1.0 + 2.725*vol_f - 6.583*vol_f*vol_f);
        RT0 = 8*MY_PI*mu*cube(rad)*(1.0 + 0.749*vol_f - 2.469*vol_f*vol_f);
        //RS0 = 20.0/3.0*MY_PI*mu*pow(rad,3)*(1.0 + 3.64*vol_f - 6.95*vol_f*vol_f);
      }
    }


  // number of threads has changed. reallocate pool of pRNGs
  if (nthreads != comm->nthreads) {
    if (random_thr) {
      for (int i=1; i < nthreads; ++i)
        delete random_thr[i];

      delete[] random_thr;
    }

    nthreads = comm->nthreads;
    random_thr = new RanMars*[nthreads];
    for (int i=1; i < nthreads; ++i)
      random_thr[i] = NULL;

    // to ensure full compatibility with the serial BrownianPoly style
    // we use is random number generator instance for thread 0
    random_thr[0] = random;
  }

#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
  {
    int ifrom, ito, tid;

    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
    ThrData *thr = fix->get_thr(tid);
    thr->timer(Timer::START);
    ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);

    // generate a random number generator instance for
    // all threads != 0. make sure we use unique seeds.
    if ((tid > 0) && (random_thr[tid] == NULL))
      random_thr[tid] = new RanMars(Pair::lmp, seed + comm->me
                                    + comm->nprocs*tid);

    if (flaglog) {
      if (evflag)
        eval<1,1>(ifrom, ito, thr);
      else
        eval<1,0>(ifrom, ito, thr);
    } else {
      if (evflag)
        eval<0,1>(ifrom, ito, thr);
      else eval<0,0>(ifrom, ito, thr);
    }

    thr->timer(Timer::PAIR);
    reduce_thr(this, eflag, vflag, thr);
//.........这里部分代码省略.........

开发者ID:Clockwork-Sphinx，项目名称:lammps，代码行数:101，代码来源:pair_brownian_poly_omp.cpp

注：本文中的ThrData类示例由纯净天空整理自Github/MSDocs等源码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。

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C++ ThrData类代码示例

示例1: ev_init

示例2: ev_init

示例3: omp_times

示例4: ev_setup

示例5: defined

示例6: ev_setup

示例7: ev_setup

示例8: ev_setup

示例9: defined

示例10: ev_setup

示例11: ev_setup

示例12: defined

示例13: ev_setup

示例14: ev_setup

示例15: ev_setup

示例16: MPI_Comm_rank

示例17: pow

示例18: ev_setup

示例19: ev_setup

示例20: ev_setup

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