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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-08-28 20:00:56 +00:00
parent 962dd0da74
commit ce59e32d1c
189 changed files with 1526 additions and 587 deletions
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62
src/respa.cpp
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@ -452,6 +452,7 @@ void Respa::setup()
force->kspace->setup();
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
}
if (newton[ilevel]) comm->reverse_comm();
copy_f_flevel(ilevel);
}
@ -554,12 +555,16 @@ void Respa::run(int n)
sum_flevel_f();
if (modify->n_end_of_step) modify->end_of_step();
if (modify->n_end_of_step) {
timer->stamp();
modify->end_of_step();
timer->stamp(Timer::MODIFY);
}
if (ntimestep == output->next) {
timer->stamp();
output->write(update->ntimestep);
timer->stamp(TIME_OUTPUT);
timer->stamp(Timer::OUTPUT);
}
}
}
@ -593,9 +598,11 @@ void Respa::recurse(int ilevel)
for (int iloop = 0; iloop < loop[ilevel]; iloop++) {
timer->stamp();
modify->initial_integrate_respa(vflag,ilevel,iloop);
if (modify->n_post_integrate_respa)
modify->post_integrate_respa(ilevel,iloop);
timer->stamp(Timer::MODIFY);
// at outermost level, check on rebuilding neighbor list
// at innermost level, communicate
@ -604,7 +611,11 @@ void Respa::recurse(int ilevel)
if (ilevel == nlevels-1) {
int nflag = neighbor->decide();
if (nflag) {
if (modify->n_pre_exchange) modify->pre_exchange();
if (modify->n_pre_exchange) {
timer->stamp();
modify->pre_exchange();
timer->stamp(Timer::MODIFY);
}
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
if (domain->box_change) {
@ -614,24 +625,27 @@ void Respa::recurse(int ilevel)
}
timer->stamp();
comm->exchange();
if (atom->sortfreq > 0 &&
if (atom->sortfreq > 0 &&
update->ntimestep >= atom->nextsort) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);
if (modify->n_pre_neighbor) modify->pre_neighbor();
timer->stamp(Timer::COMM);
if (modify->n_pre_neighbor) {
modify->pre_neighbor();
timer->stamp(Timer::MODIFY);
}
neighbor->build();
timer->stamp(TIME_NEIGHBOR);
timer->stamp(Timer::NEIGH);
} else if (ilevel == 0) {
timer->stamp();
comm->forward_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
} else if (ilevel == 0) {
timer->stamp();
comm->forward_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
// rRESPA recursion thru all levels
@ -648,60 +662,64 @@ void Respa::recurse(int ilevel)
// when potentials are invoked at same level
force_clear(newton[ilevel]);
if (modify->n_pre_force_respa)
if (modify->n_pre_force_respa) {
timer->stamp();
modify->pre_force_respa(vflag,ilevel,iloop);
timer->stamp(Timer::MODIFY);
}
timer->stamp();
if (nhybrid_styles > 0) {
set_compute_flags(ilevel);
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (level_pair == ilevel && pair_compute_flag) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (level_inner == ilevel && pair_compute_flag) {
force->pair->compute_inner();
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (level_middle == ilevel && pair_compute_flag) {
force->pair->compute_middle();
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (level_outer == ilevel && pair_compute_flag) {
force->pair->compute_outer(eflag,vflag);
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (level_bond == ilevel && force->bond) {
force->bond->compute(eflag,vflag);
timer->stamp(TIME_BOND);
timer->stamp(Timer::BOND);
}
if (level_angle == ilevel && force->angle) {
force->angle->compute(eflag,vflag);
timer->stamp(TIME_BOND);
timer->stamp(Timer::BOND);
}
if (level_dihedral == ilevel && force->dihedral) {
force->dihedral->compute(eflag,vflag);
timer->stamp(TIME_BOND);
timer->stamp(Timer::BOND);
}
if (level_improper == ilevel && force->improper) {
force->improper->compute(eflag,vflag);
timer->stamp(TIME_BOND);
timer->stamp(Timer::BOND);
}
if (level_kspace == ilevel && kspace_compute_flag) {
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
timer->stamp(Timer::KSPACE);
}
if (newton[ilevel]) {
comm->reverse_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
timer->stamp();
if (modify->n_post_force_respa)
modify->post_force_respa(vflag,ilevel,iloop);
modify->final_integrate_respa(ilevel,iloop);
timer->stamp(Timer::MODIFY);
}
copy_f_flevel(ilevel);