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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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32
src/min.cpp
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@ -459,9 +459,13 @@ double Min::energy_force(int resetflag)
if (nflag == 0) {
timer->stamp();
comm->forward_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
} else {
if (modify->n_min_pre_exchange) modify->min_pre_exchange();
if (modify->n_min_pre_exchange) {
timer->stamp();
modify->min_pre_exchange();
timer->stamp(Timer::MODIFY);
}
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
if (domain->box_change) {
@ -475,20 +479,24 @@ double Min::energy_force(int resetflag)
update->ntimestep >= atom->nextsort) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
neighbor->build();
timer->stamp(TIME_NEIGHBOR);
timer->stamp(Timer::NEIGH);
}
ev_set(update->ntimestep);
force_clear();
if (modify->n_min_pre_force) modify->min_pre_force(vflag);
timer->stamp();
if (modify->n_min_pre_force) {
modify->min_pre_force(vflag);
timer->stamp(Timer::MODIFY);
}
if (pair_compute_flag) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
timer->stamp(Timer::PAIR);
}
if (atom->molecular) {
@ -496,17 +504,17 @@ double Min::energy_force(int resetflag)
if (force->angle) force->angle->compute(eflag,vflag);
if (force->dihedral) force->dihedral->compute(eflag,vflag);
if (force->improper) force->improper->compute(eflag,vflag);
timer->stamp(TIME_BOND);
timer->stamp(Timer::BOND);
}
if (kspace_compute_flag) {
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
timer->stamp(Timer::KSPACE);
}
if (force->newton) {
comm->reverse_comm();
timer->stamp(TIME_COMM);
timer->stamp(Timer::COMM);
}
// update per-atom minimization variables stored by pair styles
@ -517,7 +525,11 @@ double Min::energy_force(int resetflag)
// fixes that affect minimization
if (modify->n_min_post_force) modify->min_post_force(vflag);
if (modify->n_min_post_force) {
timer->stamp();
modify->min_post_force(vflag);
timer->stamp(Timer::MODIFY);
}
// compute potential energy of system
// normalize if thermo PE does