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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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27
src/min.cpp
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@ -151,6 +151,13 @@ void Min::init()
rho_flag = 0;
if (atom->rho_flag) rho_flag = 1;
// allow pair and Kspace compute() to be turned off via modify flags
if (force->pair && force->pair->compute_flag) pair_compute_flag = 1;
else pair_compute_flag = 0;
if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
else kspace_compute_flag = 0;
// orthogonal vs triclinic simulation box
triclinic = domain->triclinic;
@ -172,10 +179,6 @@ void Min::init()
neighbor->dist_check = 1;
niter = neval = 0;
// style-specific initialization
init_style();
}
/* ----------------------------------------------------------------------
@ -250,7 +253,8 @@ void Min::setup()
force_clear();
modify->setup_pre_force(vflag);
if (force->pair) force->pair->compute(eflag,vflag);
if (pair_compute_flag) force->pair->compute(eflag,vflag);
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atom->molecular) {
if (force->bond) force->bond->compute(eflag,vflag);
@ -261,7 +265,8 @@ void Min::setup()
if (force->kspace) {
force->kspace->setup();
force->kspace->compute(eflag,vflag);
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
else force->kspace->compute_dummy(eflag,vflag);
}
if (force->newton) comm->reverse_comm();
@ -321,7 +326,8 @@ void Min::setup_minimal(int flag)
force_clear();
modify->setup_pre_force(vflag);
if (force->pair) force->pair->compute(eflag,vflag);
if (pair_compute_flag) force->pair->compute(eflag,vflag);
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atom->molecular) {
if (force->bond) force->bond->compute(eflag,vflag);
@ -332,7 +338,8 @@ void Min::setup_minimal(int flag)
if (force->kspace) {
force->kspace->setup();
force->kspace->compute(eflag,vflag);
if (kspace_compute_flag) force->kspace->compute(eflag,vflag);
else force->kspace->compute_dummy(eflag,vflag);
}
if (force->newton) comm->reverse_comm();
@ -458,7 +465,7 @@ double Min::energy_force(int resetflag)
timer->stamp();
if (force->pair) {
if (pair_compute_flag) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
}
@ -471,7 +478,7 @@ double Min::energy_force(int resetflag)
timer->stamp(TIME_BOND);
}
if (force->kspace) {
if (kspace_compute_flag) {
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
}