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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-03 16:22:30 +00:00
parent 92ff097469
commit 9be7620ace
96 changed files with 3347 additions and 3735 deletions
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46
src/min_cg.cpp
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@ -65,9 +65,9 @@ void MinCG::init()
// will delete it at end of run
char **fixarg = new char*[3];
fixarg[0] = "MINIMIZE";
fixarg[1] = "all";
fixarg[2] = "MINIMIZE";
fixarg[0] = (char *) "MINIMIZE";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "MINIMIZE";
modify->add_fix(3,fixarg);
delete [] fixarg;
fix_minimize = (FixMinimize *) modify->fix[modify->nfix-1];
@ -85,12 +85,9 @@ void MinCG::init()
// set flags for what arrays to clear in force_clear()
// need to clear torques if array exists
// don't need to clear f_pair if atom_style is only granular (no virial)
torqueflag = 0;
if (atom->torque) torqueflag = 1;
pairflag = 1;
if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0;
// orthogonal vs triclinic simulation box
@ -115,11 +112,6 @@ void MinCG::init()
if (linestyle == SCAN) linemin = &MinCG::linemin_scan;
else if (linestyle == SECANT) linemin = &MinCG::linemin_secant;
// local versions of Update quantities
maxpair = update->maxpair;
f_pair = update->f_pair;
}
/* ----------------------------------------------------------------------
@ -233,6 +225,8 @@ void MinCG::setup()
int vflag = virial_thermo;
force_clear(vflag);
if (force->pair) force->pair->compute(eflag,vflag);
if (atom->molecular) {
if (force->bond) force->bond->compute(eflag,vflag);
if (force->angle) force->angle->compute(eflag,vflag);
@ -240,8 +234,6 @@ void MinCG::setup()
if (force->improper) force->improper->compute(eflag,vflag);
}
if (force->pair) force->pair->compute(eflag,vflag);
if (force->kspace) {
force->kspace->setup();
force->kspace->compute(eflag,vflag);
@ -391,6 +383,12 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
force_clear(vflag);
timer->stamp();
if (force->pair) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
}
if (atom->molecular) {
if (force->bond) force->bond->compute(eflag,vflag);
if (force->angle) force->angle->compute(eflag,vflag);
@ -399,11 +397,6 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
timer->stamp(TIME_BOND);
}
if (force->pair) {
force->pair->compute(eflag,vflag);
timer->stamp(TIME_PAIR);
}
if (force->kspace) {
force->kspace->compute(eflag,vflag);
timer->stamp(TIME_KSPACE);
@ -462,23 +455,6 @@ void MinCG::force_clear(int vflag)
torque[i][2] = 0.0;
}
}
// clear f_pair array if using it this timestep to compute virial
if (vflag == 2 && pairflag) {
if (atom->nmax > maxpair) {
maxpair = atom->nmax;
memory->destroy_2d_double_array(f_pair);
f_pair = memory->create_2d_double_array(maxpair,3,"min:f_pair");
update->maxpair = maxpair;
update->f_pair = f_pair;
}
for (i = 0; i < nall; i++) {
f_pair[i][0] = 0.0;
f_pair[i][1] = 0.0;
f_pair[i][2] = 0.0;
}
}
}
/* ----------------------------------------------------------------------