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pair TIP4P bug fix for cutoffs >> box size

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This commit is contained in:
Steve Plimpton
2017-01-06 09:57:27 -07:00
parent 62dea1bb63
commit f6a819580c
45 changed files with 663 additions and 416 deletions
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13
src/min.cpp
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@ -284,7 +284,7 @@ void Min::setup()
else force->kspace->compute_dummy(eflag,vflag);
}
modify->pre_reverse(eflag,vflag);
modify->setup_pre_reverse(eflag,vflag);
if (force->newton) comm->reverse_comm();
// update per-atom minimization variables stored by pair styles
@ -365,7 +365,7 @@ void Min::setup_minimal(int flag)
else force->kspace->compute_dummy(eflag,vflag);
}
modify->pre_reverse(eflag,vflag);
modify->setup_pre_reverse(eflag,vflag);
if (force->newton) comm->reverse_comm();
// update per-atom minimization variables stored by pair styles
@ -493,6 +493,11 @@ double Min::energy_force(int resetflag)
comm->borders();
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);
}
@ -525,8 +530,8 @@ double Min::energy_force(int resetflag)
timer->stamp(Timer::KSPACE);
}
if (modify->n_pre_reverse) {
modify->pre_reverse(eflag,vflag);
if (modify->n_min_pre_reverse) {
modify->min_pre_reverse(eflag,vflag);
timer->stamp(Timer::MODIFY);
}