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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