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Changed how x0 is shifted under PBC in linesearch

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2817 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2009-05-14 02:23:26 +00:00
parent b421696569
commit f06cc9667e
2 changed files with 49 additions and 31 deletions
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77
src/min.cpp
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@ -353,7 +353,7 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
// check for reneighboring
// always communicate since minimizer moved atoms
// if reneighbor, have to setup_vectors() since atoms migrated
int nflag = neighbor->decide();
if (nflag == 0) {
@ -377,22 +377,23 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
timer->stamp(TIME_NEIGHBOR);
setup_vectors();
if (resetflag) {
double **x = atom->x;
double **x0 = fix_minimize->x0;
int nlocal = atom->nlocal;
// if (resetflag) {
// double **x = atom->x;
// double **x0 = fix_minimize->x0;
// int nlocal = atom->nlocal;
// double dx,dy,dz,dx0,dy0,dz0;
// for (int i = 0; i < nlocal; i++) {
// dx = dx0 = x[i][0] - x0[i][0];
// dy = dy0 = x[i][1] - x0[i][1];
// dz = dz0 = x[i][2] - x0[i][2];
// domain->minimum_image(dx,dy,dz);
// if (dx != dx0) x0[i][0] = x[i][0] - dx;
// if (dy != dy0) x0[i][1] = x[i][1] - dy;
// if (dz != dz0) x0[i][2] = x[i][2] - dz;
// }
// }
double dx,dy,dz,dx0,dy0,dz0;
for (int i = 0; i < nlocal; i++) {
dx = dx0 = x[i][0] - x0[i][0];
dy = dy0 = x[i][1] - x0[i][1];
dz = dz0 = x[i][2] - x0[i][2];
domain->minimum_image(dx,dy,dz);
if (dx != dx0) x0[i][0] = x[i][0] - dx;
if (dy != dy0) x0[i][1] = x[i][1] - dy;
if (dz != dz0) x0[i][2] = x[i][2] - dz;
}
}
}
ev_set(update->ntimestep);
@ -442,6 +443,7 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
*ph = h;
*px0 = x0;
*peng = ecurrent;
}
/* ----------------------------------------------------------------------
@ -566,8 +568,7 @@ int Min::linemin_backtrack(int n, double *x, double *dir,
// backtrack with alpha until energy decrease is sufficient
while (1) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
if (nextra) modify->min_step(alpha,hextra);
for (i = 0; i < n; i++) x[i] += alpha*dir[i];
eng_force(&n,&x,&dir,&x0,&eng,1);
@ -587,8 +588,7 @@ int Min::linemin_backtrack(int n, double *x, double *dir,
// reset to starting point, exit with error
if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
eng_force(&n,&x,&dir,&x0,&eng,0);
nfunc++;
return ZEROALPHA;
@ -667,8 +667,7 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
alphaprev = 0.0;
while (1) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
if (nextra) modify->min_step(alpha,hextra);
for (i = 0; i < n; i++) x[i] += alpha*dir[i];
eng_force(&n,&x,&dir,&x0,&eng,1);
@ -700,8 +699,7 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
// if fh or delfh is epsilon, reset to starting point, exit with error
if (fabs(fh) < EPS_QUAD || fabs(delfh) < EPS_QUAD) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
eng_force(&n,&x,&dir,&x0,&eng,0);
nfunc++;
return ZEROQUAD;
@ -714,9 +712,7 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
if (relerr <= QUADRATIC_TOL && alpha0 > 0.0) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
if (nextra) modify->min_step(alpha0,hextra);
for (i = 0; i < n; i++) x[i] += alpha0*dir[i];
eng_force(&n,&x,&dir,&x0,&eng,1);
@ -730,8 +726,7 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
// drop back from alpha0 to alpha
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
if (nextra) modify->min_step(alpha,hextra);
for (i = 0; i < n; i++) x[i] += alpha*dir[i];
eng_force(&n,&x,&dir,&x0,&eng,1);
@ -758,8 +753,7 @@ int Min::linemin_quadratic(int n, double *x, double *dir,
// reset to starting point, exit with error
if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
reset_original(n,x);
eng_force(&n,&x,&dir,&x0,&eng,0);
nfunc++;
return ZEROALPHA;
@ -868,3 +862,24 @@ void Min::ev_set(int ntimestep)
if (vflag_atom) update->vflag_atom = update->ntimestep;
vflag = vflag_global + vflag_atom;
}
/* ----------------------------------------------------------------------
reset x and extra variables to original position
------------------------------------------------------------------------- */
void Min::reset_original(int n, double *x) {
double dx,dy,dz,dx0,dy0,dz0;
if (nextra) modify->min_step(0.0,hextra);
// Use image of x0 closest to previous x, to avoid reneighboring
for (int i = 0; i < n; i+=3) {
dx = dx0 = x[i] - x0[i];
dy = dy0 = x[i+1] - x0[i+1];
dz = dz0 = x[i+2] - x0[i+2];
domain->minimum_image(dx,dy,dz);
x[i] = x0[i] + dx0 - dx;
x[i+1] = x0[i+1] + dy0 - dy;
x[i+2] = x0[i+2] + dz0 - dz;
}
}