ICODE-ADC/lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3672 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-01-13 16:25:14 +00:00
parent c96a43f228
commit 363e6c371f
4 changed files with 182 additions and 2 deletions
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4
src/verlet.cpp
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@ -85,12 +85,14 @@ void Verlet::setup()
// acquire ghosts
// build neighbor lists
atom->setup();
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
comm->setup();
if (neighbor->style) neighbor->setup_bins();
comm->exchange();
if (atom->sortflag) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
neighbor->build();
@ -184,6 +186,7 @@ void Verlet::run(int n)
int n_pre_force = modify->n_pre_force;
int n_post_force = modify->n_post_force;
int n_end_of_step = modify->n_end_of_step;
int sortflag = atom->sortflag;
for (int i = 0; i < n; i++) {
@ -214,6 +217,7 @@ void Verlet::run(int n)
}
timer->stamp();
comm->exchange();
if (sortflag && ntimestep > atom->nextsort) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);