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more changes to rRESPA neighbor lists

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This commit is contained in:
Steve Plimpton
2017-10-17 17:33:01 -06:00
parent 59de1a71c8
commit 0966e14e73
41 changed files with 417 additions and 624 deletions
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7
src/min.cpp
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@ -246,6 +246,7 @@ void Min::setup(int flag)
domain->box_too_small_check();
modify->setup_pre_neighbor();
neighbor->build();
modify->setup_post_neighbor();
neighbor->ncalls = 0;
// remove these restriction eventually
@ -345,6 +346,7 @@ void Min::setup_minimal(int flag)
domain->box_too_small_check();
modify->setup_pre_neighbor();
neighbor->build();
modify->setup_post_neighbor();
neighbor->ncalls = 0;
}
@ -503,12 +505,15 @@ double Min::energy_force(int resetflag)
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(Timer::COMM);
if (modify->n_min_pre_neighbor) {
timer->stamp();
modify->min_pre_neighbor();
timer->stamp(Timer::MODIFY);
}
neighbor->build();
timer->stamp(Timer::NEIGH);
if (modify->n_min_post_neighbor) {
modify->min_post_neighbor();
timer->stamp(Timer::MODIFY);
}
}
ev_set(update->ntimestep);