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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8016 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-04-12 22:32:17 +00:00
parent b82dc33475
commit e4974ae9af
18 changed files with 127 additions and 43 deletions
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32
src/respa.cpp
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@ -244,6 +244,8 @@ Respa::~Respa()
void Respa::init()
{
Integrate::init();
// warn if no fixes
if (modify->nfix == 0 && comm->me == 0)
@ -359,17 +361,17 @@ void Respa::setup()
force->dihedral->compute(eflag,vflag);
if (level_improper == ilevel && force->improper)
force->improper->compute(eflag,vflag);
if (level_pair == ilevel && force->pair)
if (level_pair == ilevel && pair_compute_flag)
force->pair->compute(eflag,vflag);
if (level_inner == ilevel && force->pair)
if (level_inner == ilevel && pair_compute_flag)
force->pair->compute_inner();
if (level_middle == ilevel && force->pair)
if (level_middle == ilevel && pair_compute_flag)
force->pair->compute_middle();
if (level_outer == ilevel && force->pair)
if (level_outer == ilevel && pair_compute_flag)
force->pair->compute_outer(eflag,vflag);
if (level_kspace == ilevel && force->kspace) {
force->kspace->setup();
force->kspace->compute(eflag,vflag);
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
}
if (newton[ilevel]) comm->reverse_comm();
copy_f_flevel(ilevel);
@ -423,17 +425,17 @@ void Respa::setup_minimal(int flag)
force->dihedral->compute(eflag,vflag);
if (level_improper == ilevel && force->improper)
force->improper->compute(eflag,vflag);
if (level_pair == ilevel && force->pair)
if (level_pair == ilevel && pair_compute_flag)
force->pair->compute(eflag,vflag);
if (level_inner == ilevel && force->pair)
if (level_inner == ilevel && pair_compute_flag)
force->pair->compute_inner();
if (level_middle == ilevel && force->pair)
if (level_middle == ilevel && pair_compute_flag)
force->pair->compute_middle();
if (level_outer == ilevel && force->pair)
if (level_outer == ilevel && pair_compute_flag)
force->pair->compute_outer(eflag,vflag);
if (level_kspace == ilevel && force->kspace) {
force->kspace->setup();
force->kspace->compute(eflag,vflag);
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
}
if (newton[ilevel]) comm->reverse_comm();
copy_f_flevel(ilevel);
@ -557,23 +559,23 @@ void Respa::recurse(int ilevel)
force->improper->compute(eflag,vflag);
timer->stamp(TIME_BOND);
}
if (level_pair == ilevel && force->pair) {
if (level_pair == ilevel && pair_compute_flag) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
}
if (level_inner == ilevel && force->pair) {
if (level_inner == ilevel && pair_compute_flag) {
force->pair->compute_inner();
timer->stamp(TIME_PAIR);
}
if (level_middle == ilevel && force->pair) {
if (level_middle == ilevel && pair_compute_flag) {
force->pair->compute_middle();
timer->stamp(TIME_PAIR);
}
if (level_outer == ilevel && force->pair) {
if (level_outer == ilevel && pair_compute_flag) {
force->pair->compute_outer(eflag,vflag);
timer->stamp(TIME_PAIR);
}
if (level_kspace == ilevel && force->kspace) {
if (level_kspace == ilevel && kspace_compute_flag) {
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
}