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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-03-05 20:49:19 +00:00
parent 12f25b8829
commit cb90e03944
7 changed files with 106 additions and 71 deletions
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22
src/min_cg.cpp
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@ -612,7 +612,7 @@ int MinCG::linemin_backtrack(int n, double *x, double *dir,
double &alpha, int &nfunc)
{
int i,m;
double fdotdirall,fdotdirme,hmax,hme,eoriginal;
double fdotdirall,fdotdirme,hmax,hme,alpha_extra,eoriginal;
double de_ideal,de;
double *f = NULL;
@ -630,17 +630,20 @@ int MinCG::linemin_backtrack(int n, double *x, double *dir,
if (fdotdirall <= 0.0) return DOWNHILL;
// initial alpha = stepsize to change any atom coord by maxdist
// limit alpha <= 1.0 else backtrack from huge value when forces are tiny
// alpha <= ALPHA_MAX, else backtrack from huge value when forces are tiny
// if all search dir components are already 0.0, exit with error
hme = 0.0;
for (i = 0; i < n; i++) hme = MAX(hme,fabs(dir[i]));
MPI_Allreduce(&hme,&hmax,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra)
alpha = MIN(ALPHA_MAX,maxdist/hmax);
if (nextra) {
double alpha_extra = modify->max_alpha(hextra);
alpha = MIN(alpha,alpha_extra);
for (i = 0; i < nextra; i++)
hmax = MAX(hmax,fabs(hextra[i]));
}
if (hmax == 0.0) return ZEROFORCE;
alpha = MIN(ALPHA_MAX,maxdist/hmax);
// store coords and other dof at start of linesearch
@ -711,7 +714,7 @@ int MinCG::linemin_quadratic(int n, double *x, double *dir,
double &alpha, int &nfunc)
{
int i,m;
double fdotdirall,fdotdirme,hmax,hme,alphamax,eoriginal;
double fdotdirall,fdotdirme,hmax,hme,alphamax,alpha_extra,eoriginal;
double de_ideal,de;
double delfh,engprev,relerr,alphaprev,fhprev,ff,fh,alpha0;
double dot[2],dotall[2];
@ -729,17 +732,20 @@ int MinCG::linemin_quadratic(int n, double *x, double *dir,
if (fdotdirall <= 0.0) return DOWNHILL;
// initial alpha = stepsize to change any atom coord by maxdist
// limit alpha <= 1.0 else backtrack from huge value when forces are tiny
// alpha <= ALPHA_MAX, else backtrack from huge value when forces are tiny
// if all search dir components are already 0.0, exit with error
hme = 0.0;
for (i = 0; i < n; i++) hme = MAX(hme,fabs(dir[i]));
MPI_Allreduce(&hme,&hmax,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra)
alpha = MIN(ALPHA_MAX,maxdist/hmax);
if (nextra) {
double alpha_extra = modify->max_alpha(hextra);
alpha = MIN(alpha,alpha_extra);
for (i = 0; i < nextra; i++)
hmax = MAX(hmax,fabs(hextra[i]));
}
if (hmax == 0.0) return ZEROFORCE;
alpha = MIN(ALPHA_MAX,maxdist/hmax);
// store coords and other dof at start of linesearch