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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@535 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
2007-04-24 17:14:38 +00:00
parent d08402f6e5
commit 4d9c927e4a
2 changed files with 18 additions and 4 deletions
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21
src/min_cg.cpp
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@ -92,6 +92,10 @@ void MinCG::init()
pairflag = 1;
if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0;
// orthogonal vs triclinic simulation box
triclinic = domain->triclinic;
// reset reneighboring criteria if necessary
neigh_every = neighbor->every;
@ -211,12 +215,14 @@ void MinCG::setup()
// build neighbor lists
// reset gradient vector ptrs
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;
setup_vectors();
@ -279,7 +285,7 @@ void MinCG::iterate(int n)
// if max_eval exceeded, all done
// if linemin failed or energy did not decrease sufficiently:
// all done if searched in grad direction
// if searched in grad direction, then all done
// else force next search to be in grad direction (CG restart)
if (neval >= update->max_eval) break;
@ -360,6 +366,7 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
comm->communicate();
timer->stamp(TIME_COMM);
} else {
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
if (domain->box_change) {
domain->reset_box();
@ -369,6 +376,7 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
timer->stamp();
comm->exchange();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);
neighbor->build();
timer->stamp(TIME_NEIGHBOR);
@ -605,8 +613,11 @@ int MinCG::linemin_secant(int n, double *x, double *dir, double eng,
// alphadelta = new increment to move, alpha = accumulated move
// first step is alpha = 0, first previous step is at mindist
// prevent func evals for alpha outside mindist to maxdist
// if happens on 1st iteration, secant approx is likely searching
// if happens on 1st iteration and alpha < mindist
// secant approx is likely searching
// for a maximum (negative alpha), so reevaluate at alphamin
// if happens on 1st iteration and alpha > maxdist
// wants to take big step, so reevaluate at alphamax
f = atom->f[0];
tmp = 0.0;
@ -630,10 +641,12 @@ int MinCG::linemin_secant(int n, double *x, double *dir, double eng,
alphadelta *= eta / (eta_prev - eta);
eta_prev = eta;
if (alphadelta*alphadelta*dsq <= epssq) break;
if (alpha+alphadelta < alphamin || alpha+alphadelta > alphamax) {
if (iter == 0) {
alpha = alphamin;
for (i = 0; i < n; i++) x[i] += alphamin*dir[i];
if (alpha+alphadelta < alphamin) alpha = alphamin;
else alpha = alphamax;
for (i = 0; i < n; i++) x[i] += alpha*dir[i];
eng_force(&n,&x,&dir,&eng);
nfunc++;
}