C++ (Cpp) ThrData::init_eam Exemples

Exemple #1

Fichier : pair_eam_omp.cpp Projet : Clockwork-Sphinx/lammps

void PairEAMOMP::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(fp);
    nmax = atom->nmax;
    memory->create(rho,nthreads*nmax,"pair:rho");
    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_eam(nall, rho);
    else
      thr->init_eam(atom->nlocal, rho);

    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
}

Exemple #2

Fichier : pair_meam_spline_omp.cpp Projet : FranciscoHG/lammps

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
}