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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9603 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-03-07 17:24:33 +00:00
parent 20ad5bdda3
commit 3d25c94f33
1 changed files with 36 additions and 37 deletions
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73
src/respa.cpp
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@ -367,14 +367,6 @@ void Respa::setup()
for (int ilevel = 0; ilevel < nlevels; ilevel++) {
force_clear(newton[ilevel]);
modify->setup_pre_force_respa(vflag,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 && pair_compute_flag)
force->pair->compute(eflag,vflag);
if (level_inner == ilevel && pair_compute_flag)
@ -383,6 +375,14 @@ void Respa::setup()
force->pair->compute_middle();
if (level_outer == ilevel && pair_compute_flag)
force->pair->compute_outer(eflag,vflag);
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_kspace == ilevel && force->kspace) {
force->kspace->setup();
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
@ -435,14 +435,6 @@ void Respa::setup_minimal(int flag)
for (int ilevel = 0; ilevel < nlevels; ilevel++) {
force_clear(newton[ilevel]);
modify->setup_pre_force_respa(vflag,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 && pair_compute_flag)
force->pair->compute(eflag,vflag);
if (level_inner == ilevel && pair_compute_flag)
@ -451,6 +443,14 @@ void Respa::setup_minimal(int flag)
force->pair->compute_middle();
if (level_outer == ilevel && pair_compute_flag)
force->pair->compute_outer(eflag,vflag);
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_kspace == ilevel && force->kspace) {
force->kspace->setup();
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
@ -549,8 +549,11 @@ void Respa::recurse(int ilevel)
if (modify->n_pre_neighbor) modify->pre_neighbor();
neighbor->build();
timer->stamp(TIME_NEIGHBOR);
} else if (ilevel == 0) {
timer->stamp();
comm->forward_comm();
timer->stamp(TIME_COMM);
}
} else if (ilevel == 0) {
timer->stamp();
comm->forward_comm();
@ -562,22 +565,6 @@ void Respa::recurse(int ilevel)
modify->pre_force_respa(vflag,ilevel,iloop);
timer->stamp();
if (level_bond == ilevel && force->bond) {
force->bond->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_angle == ilevel && force->angle) {
force->angle->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_dihedral == ilevel && force->dihedral) {
force->dihedral->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_improper == ilevel && force->improper) {
force->improper->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_pair == ilevel && pair_compute_flag) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
@ -594,6 +581,22 @@ void Respa::recurse(int ilevel)
force->pair->compute_outer(eflag,vflag);
timer->stamp(TIME_PAIR);
}
if (level_bond == ilevel && force->bond) {
force->bond->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_angle == ilevel && force->angle) {
force->angle->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_dihedral == ilevel && force->dihedral) {
force->dihedral->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_improper == ilevel && force->improper) {
force->improper->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_kspace == ilevel && kspace_compute_flag) {
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
@ -620,10 +623,6 @@ void Respa::force_clear(int newtonflag)
{
if (external_force_clear) return;
int i;
if (external_force_clear) return;
// clear global force array
// nall includes ghosts only if newton flag is set