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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-25 17:03:55 +00:00
parent 02adb67715
commit a5f54fa1e2
16 changed files with 160 additions and 144 deletions
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16
src/min_linesearch.cpp
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@ -146,7 +146,7 @@ void MinLineSearch::reset_vectors()
int n = 3;
for (int m = 0; m < nextra_atom; m++) {
extra_nlen[m] = extra_peratom[m] * atom->nlocal;
requestor[m]->min_pointers(&xextra_atom[m],&fextra_atom[m]);
requestor[m]->min_xf_pointers(m,&xextra_atom[m],&fextra_atom[m]);
x0extra_atom[m] = fix_minimize->request_vector(n++);
gextra_atom[m] = fix_minimize->request_vector(n++);
hextra_atom[m] = fix_minimize->request_vector(n++);
@ -215,9 +215,9 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha)
alpha = MIN(ALPHA_MAX,dmax/hmaxall);
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
hme = 0.0;
fatom = fextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
hme = 0.0;
for (i = 0; i < n; i++) hme = MAX(hme,fabs(hatom[i]));
MPI_Allreduce(&hme,&hmax,1,MPI_DOUBLE,MPI_MAX,world);
alpha = MIN(alpha,extra_max[m]/hmax);
@ -364,9 +364,9 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha)
alphamax = MIN(ALPHA_MAX,dmax/hmaxall);
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
hme = 0.0;
fatom = fextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
hme = 0.0;
for (i = 0; i < n; i++) hme = MAX(hme,fabs(hatom[i]));
MPI_Allreduce(&hme,&hmax,1,MPI_DOUBLE,MPI_MAX,world);
alphamax = MIN(alphamax,extra_max[m]/hmax);
@ -402,7 +402,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha)
engprev = eoriginal;
alphaprev = 0.0;
// Important diagnostic: test the gradient against energy
// important diagnostic: test the gradient against energy
// double etmp;
// double alphatmp = alphamax*1.0e-4;
// etmp = alpha_step(alphatmp,1);
@ -423,7 +423,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha)
}
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
fatom = fextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) {
@ -521,6 +521,7 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
requestor[m]->min_x_set(m);
}
// step forward along h
@ -534,6 +535,7 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
requestor[m]->min_x_set(m);
}
}