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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3117 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-08-21 19:05:42 +00:00
parent e5e065628d
commit c01b4e016c
17 changed files with 580 additions and 267 deletions
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63
src/respa.cpp
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@ -363,10 +363,69 @@ void Respa::setup()
}
/* ----------------------------------------------------------------------
iterate for n steps
setup without output
flag = 0 = just force calculation
flag = 1 = reneighbor and force calculation
------------------------------------------------------------------------- */
void Respa::iterate(int n)
void Respa::setup_minimal(int flag)
{
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
if (flag) {
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
comm->setup();
if (neighbor->style) neighbor->setup_bins();
comm->exchange();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
neighbor->build();
neighbor->ncalls = 0;
}
// compute all forces
ev_set(update->ntimestep);
for (int ilevel = 0; ilevel < nlevels; ilevel++) {
force_clear(newton[ilevel]);
if (level_bond == ilevel && force->bond)
force->bond->compute(eflag,vflag);
if (level_angle == ilevel && force->angle)
force->angle->compute(eflag,vflag);
if (level_dihedral == ilevel && force->dihedral)
force->dihedral->compute(eflag,vflag);
if (level_improper == ilevel && force->improper)
force->improper->compute(eflag,vflag);
if (level_pair == ilevel && force->pair)
force->pair->compute(eflag,vflag);
if (level_inner == ilevel && force->pair)
force->pair->compute_inner();
if (level_middle == ilevel && force->pair)
force->pair->compute_middle();
if (level_outer == ilevel && force->pair)
force->pair->compute_outer(eflag,vflag);
if (level_kspace == ilevel && force->kspace) {
force->kspace->setup();
force->kspace->compute(eflag,vflag);
}
if (newton[ilevel]) comm->reverse_communicate();
copy_f_flevel(ilevel);
}
modify->setup(vflag);
sum_flevel_f();
}
/* ----------------------------------------------------------------------
run for N steps
------------------------------------------------------------------------- */
void Respa::run(int n)
{
int ntimestep;