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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3074 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-08-14 20:54:10 +00:00
parent 5234b15cd5
commit 33ff40dd7e
19 changed files with 1116 additions and 628 deletions
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617
src/min.cpp
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@ -41,28 +41,11 @@
#include "output.h"
#include "thermo.h"
#include "timer.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
// ALPHA_MAX = max alpha allowed to avoid long backtracks
// ALPHA_REDUCE = reduction ratio, should be in range [0.5,1)
// BACKTRACK_SLOPE, should be in range (0,0.5]
// QUADRATIC_TOL = tolerance on alpha0, should be in range [0.1,1)
// IDEAL_TOL = ideal energy tolerance for backtracking
// EPS_QUAD = tolerance for quadratic projection
#define ALPHA_MAX 1.0
#define ALPHA_REDUCE 0.5
#define BACKTRACK_SLOPE 0.4
#define QUADRATIC_TOL 0.1
#define IDEAL_TOL 1.0e-8
#define EPS_QUAD 1.0e-28
// same as in other min classes
enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@ -76,7 +59,14 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
elist_atom = NULL;
vlist_global = vlist_atom = NULL;
fextra = gextra = hextra = NULL;
nextra_global = 0;
fextra = NULL;
nextra_atom = 0;
xextra_atom = fextra_atom = NULL;
extra_peratom = extra_nlen = NULL;
extra_max = NULL;
requestor = NULL;
}
/* ---------------------------------------------------------------------- */
@ -88,15 +78,20 @@ Min::~Min()
delete [] vlist_atom;
delete [] fextra;
delete [] gextra;
delete [] hextra;
memory->sfree(xextra_atom);
memory->sfree(fextra_atom);
memory->sfree(extra_peratom);
memory->sfree(extra_nlen);
memory->sfree(extra_max);
memory->sfree(requestor);
}
/* ---------------------------------------------------------------------- */
void Min::init()
{
// create fix needed for storing atom-based gradient vectors
// create fix needed for storing atom-based quantities
// will delete it at end of run
char **fixarg = new char*[3];
@ -107,10 +102,25 @@ void Min::init()
delete [] fixarg;
fix_minimize = (FixMinimize *) modify->fix[modify->nfix-1];
// zero gradient vectors before first atom exchange
// clear out extra global and per-atom dof
// will receive requests for new per-atom dof during pair init()
// can then add vectors to fix_minimize in setup()
setup_vectors();
for (int i = 0; i < ndof; i++) h[i] = g[i] = 0.0;
nextra_global = 0;
delete [] fextra;
fextra = NULL;
nextra_atom = 0;
memory->sfree(xextra_atom);
memory->sfree(fextra_atom);
memory->sfree(extra_peratom);
memory->sfree(extra_nlen);
memory->sfree(extra_max);
memory->sfree(requestor);
xextra_atom = fextra_atom = NULL;
extra_peratom = extra_nlen = NULL;
extra_max = NULL;
requestor = NULL;
// virial_style:
// 1 if computed explicitly by pair->compute via sum over pair interactions
@ -139,6 +149,8 @@ void Min::init()
neigh_delay = neighbor->delay;
neigh_dist_check = neighbor->dist_check;
// reset reneighboring criteria if necessary
if (neigh_every != 1 || neigh_delay != 0 || neigh_dist_check != 1) {
if (comm->me == 0)
error->warning("Resetting reneighboring criteria during minimization");
@ -148,10 +160,9 @@ void Min::init()
neighbor->delay = 0;
neighbor->dist_check = 1;
// set ptr to linemin function
// style-specific initialization
if (linestyle == 0) linemin = &Min::linemin_backtrack;
else if (linestyle == 1) linemin = &Min::linemin_quadratic;
init_style();
}
/* ----------------------------------------------------------------------
@ -162,6 +173,28 @@ void Min::setup()
{
if (comm->me == 0 && screen) fprintf(screen,"Setting up minimization ...\n");
// setup extra global dof due to fixes
// cannot be done in init() b/c update init() is before modify init()
nextra_global = modify->min_dof();
if (nextra_global) fextra = new double[nextra_global];
// style-specific setup does two tasks
// setup extra global dof vectors
// setup extra per-atom dof vectors due to requests from Pair classes
// cannot be done in init() b/c update init() is before modify/pair init()
setup_style();
// ndoftotal = total dof for entire minimization problem
// dof for atoms, extra per-atom, extra global
double ndofme = 3.0*atom->nlocal;
for (int m = 0; m < nextra_atom; m++)
ndofme += extra_peratom[m]*atom->nlocal;
MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_DOUBLE,MPI_SUM,world);
ndoftotal += nextra_global;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
@ -177,7 +210,6 @@ void Min::setup()
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
neighbor->build();
neighbor->ncalls = 0;
setup_vectors();
// compute all forces
@ -202,6 +234,10 @@ void Min::setup()
modify->setup(vflag);
output->setup(1);
// atoms may have migrated in comm->exchange()
reset_vectors();
}
/* ----------------------------------------------------------------------
@ -210,9 +246,6 @@ void Min::setup()
void Min::run()
{
int i;
double tmp,*f;
// possible stop conditions
char *stopstrings[] = {"max iterations","max force evaluations",
@ -221,57 +254,21 @@ void Min::run()
"linesearch alpha is zero",
"forces are zero","quadratic factors are zero"};
// set initial force & energy
setup();
// setup any extra dof due to fixes
// can't be done until now b/c update init() comes before modify init()
delete [] fextra;
delete [] gextra;
delete [] hextra;
fextra = NULL;
gextra = NULL;
hextra = NULL;
nextra = modify->min_dof();
if (nextra) {
fextra = new double[nextra];
gextra = new double[nextra];
hextra = new double[nextra];
}
// compute potential energy of system
// normalize energy if thermo PE does
// compute for potential energy
int id = modify->find_compute("thermo_pe");
if (id < 0) error->all("Minimization could not find thermo_pe compute");
pe_compute = modify->compute[id];
ecurrent = pe_compute->compute_scalar();
if (nextra) ecurrent += modify->min_energy(fextra);
if (output->thermo->normflag) ecurrent /= atom->natoms;
// stats for Finish to print
ecurrent = pe_compute->compute_scalar();
if (nextra_global) ecurrent += modify->min_energy(fextra);
if (output->thermo->normflag) ecurrent /= atom->natoms;
einitial = ecurrent;
f = NULL;
if (ndof) f = atom->f[0];
tmp = 0.0;
for (i = 0; i < ndof; i++) tmp += f[i]*f[i];
MPI_Allreduce(&tmp,&fnorm2_init,1,MPI_DOUBLE,MPI_SUM,world);
if (nextra)
for (i = 0; i < nextra; i++) fnorm2_init += fextra[i]*fextra[i];
fnorm2_init = sqrt(fnorm2_init);
tmp = 0.0;
for (i = 0; i < ndof; i++) tmp = MAX(fabs(f[i]),tmp);
MPI_Allreduce(&tmp,&fnorminf_init,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra)
for (i = 0; i < nextra; i++)
fnorminf_init = MAX(fabs(fextra[i]),fnorminf_init);
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
// minimizer iterations
@ -298,16 +295,13 @@ void Min::run()
output->next_thermo = update->ntimestep;
modify->addstep_compute_all(update->ntimestep);
int ntmp;
double *xtmp,*htmp,*x0tmp,etmp;
eng_force(&ntmp,&xtmp,&htmp,&x0tmp,&etmp,0);
ecurrent = energy_force(0);
output->write(update->ntimestep);
}
timer->barrier_stop(TIME_LOOP);
// delete fix at end of run, so its atom arrays won't persist
// delete fix_minimize at end of run
modify->delete_fix("MINIMIZE");
@ -320,40 +314,23 @@ void Min::run()
// stats for Finish to print
efinal = ecurrent;
f = NULL;
if (ndof) f = atom->f[0];
tmp = 0.0;
for (i = 0; i < ndof; i++) tmp += f[i]*f[i];
MPI_Allreduce(&tmp,&fnorm2_final,1,MPI_DOUBLE,MPI_SUM,world);
if (nextra)
for (i = 0; i < nextra; i++)
fnorm2_final += fextra[i]*fextra[i];
fnorm2_final = sqrt(fnorm2_final);
tmp = 0.0;
for (i = 0; i < ndof; i++) tmp = MAX(fabs(f[i]),tmp);
MPI_Allreduce(&tmp,&fnorminf_final,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra)
for (i = 0; i < nextra; i++)
fnorminf_final = MAX(fabs(fextra[i]),fnorminf_final);
fnorm2_final = sqrt(fnorm_sqr());
fnorminf_final = fnorm_inf();
}
/* ----------------------------------------------------------------------
evaluate potential energy and forces
may migrate atoms
if resetflag = 1, update x0 by PBC for atoms that migrate
new energy stored in ecurrent and returned (in case caller not in class)
negative gradient will be stored in atom->f
may migrate atoms due to reneighboring
return new energy, which should include nextra_global dof
return negative gradient stored in atom->f
return negative gradient for nextra_global dof in fextra
------------------------------------------------------------------------- */
void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
double *peng, int resetflag)
double Min::energy_force(int resetflag)
{
// 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) {
@ -375,34 +352,6 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
timer->stamp(TIME_COMM);
neighbor->build();
timer->stamp(TIME_NEIGHBOR);
setup_vectors();
// update x0 for atoms that migrated
// must do minimum_image on box size when x0 was stored
// domain->set_global_box() changes to x0 box, then restores current box
if (resetflag) {
box_swap();
domain->set_global_box();
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;
}
box_swap();
domain->set_global_box();
}
}
ev_set(update->ntimestep);
@ -440,33 +389,20 @@ void Min::eng_force(int *pndof, double **px, double **ph, double **px0,
// compute potential energy of system
// normalize if thermo PE does
ecurrent = pe_compute->compute_scalar();
if (nextra) ecurrent += modify->min_energy(fextra);
if (output->thermo->normflag) ecurrent /= atom->natoms;
double energy = pe_compute->compute_scalar();
if (nextra_global) energy += modify->min_energy(fextra);
if (output->thermo->normflag) energy /= atom->natoms;
// return updated ptrs to caller since atoms may have migrated
// if reneighbored, atoms migrated
// if resetflag = 1, update x0 of atoms crossing PBC
// reset vectors used by lo-level minimizer
*pndof = ndof;
if (ndof) *px = atom->x[0];
else *px = NULL;
*ph = h;
*px0 = x0;
*peng = ecurrent;
}
if (nflag) {
if (resetflag) fix_minimize->reset_coords();
reset_vectors();
}
/* ----------------------------------------------------------------------
set ndof and vector pointers after atoms have migrated
------------------------------------------------------------------------- */
void Min::setup_vectors()
{
ndof = 3 * atom->nlocal;
if (ndof) g = fix_minimize->gradient[0];
else g = NULL;
if (ndof) h = fix_minimize->searchdir[0];
else h = NULL;
if (ndof) x0 = fix_minimize->x0[0];
else x0 = NULL;
return energy;
}
/* ----------------------------------------------------------------------
@ -501,282 +437,30 @@ void Min::force_clear()
}
/* ----------------------------------------------------------------------
line minimization methods
find minimum-energy starting at x along dir direction
input: n = # of degrees of freedom on this proc
x = ptr to atom->x[0] as vector
dir = search direction as vector
x0 = ptr to fix->x0[0] as vector, for storing initial coords
eoriginal = energy at initial x
maxdist = max distance to move any atom coord
output: return 0 if successful move, non-zero alpha
return non-zero if failed
alpha = distance moved along dir to set x to minimun eng config
caller has several quantities set via last call to eng_force()
must insure last call to eng_force() is consistent with returns
if fail, eng_force() of original x
if succeed, eng_force() at x + alpha*dir
atom->x = coords at new configuration
atom->f = force (-Grad) is evaulated at new configuration
ecurrent = energy of new configuration
NOTE: when call eng_force: n,x,dir,x0,eng may change due to atom migration
updated values are returned by eng_force()
b/c of migration, linemin routines CANNOT store atom-based quantities
clear force on own & ghost atoms
setup and clear other arrays as needed
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
linemin: backtracking line search (Proc 3.1, p 41 in Nocedal and Wright)
uses no gradient info, but should be very robust
start at maxdist, backtrack until energy decrease is sufficient
------------------------------------------------------------------------- */
int Min::linemin_backtrack(int n, double *x, double *dir,
double *x0, double eoriginal, double maxdist,
double &alpha, int &nfunc)
void Min::request(Pair *pair, int peratom, double maxvalue)
{
int i,m;
double fdotdirall,fdotdirme,hmax,hme,alpha_extra;
double eng,de_ideal,de;
int n = nextra_atom + 1;
xextra_atom = (double **) memory->srealloc(xextra_atom,n*sizeof(double *),
"min:xextra_atom");
fextra_atom = (double **) memory->srealloc(fextra_atom,n*sizeof(double *),
"min:fextra_atom");
extra_peratom = (int *) memory->srealloc(extra_peratom,n*sizeof(int),
"min:extra_peratom");
extra_nlen = (int *) memory->srealloc(extra_nlen,n*sizeof(int),
"min:extra_nlen");
extra_max = (double *) memory->srealloc(extra_max,n*sizeof(double),
"min:extra_max");
requestor = (Pair **) memory->srealloc(requestor,n*sizeof(Pair *),
"min:requestor");
double *f = NULL;
if (n) f = atom->f[0];
// fdotdirall = projection of search dir along downhill gradient
// if search direction is not downhill, exit with error
fdotdirme = 0.0;
for (i = 0; i < n; i++) fdotdirme += f[i]*dir[i];
MPI_Allreduce(&fdotdirme,&fdotdirall,1,MPI_DOUBLE,MPI_SUM,world);
if (nextra)
for (i = 0; i < nextra; i++) fdotdirall += fextra[i]*hextra[i];
if (output->thermo->normflag) fdotdirall /= atom->natoms;
if (fdotdirall <= 0.0) return DOWNHILL;
// initial alpha = stepsize to change any atom coord by maxdist
// 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);
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;
// store coords and other dof at start of linesearch
box_store();
for (i = 0; i < n; i++) x0[i] = x[i];
if (nextra) modify->min_store();
// 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];
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);
nfunc++;
// if energy change is better than ideal, exit with success
de_ideal = -BACKTRACK_SLOPE*alpha*fdotdirall;
de = eng - eoriginal;
if (de <= de_ideal) return 0;
// reduce alpha
alpha *= ALPHA_REDUCE;
// backtracked all the way to 0.0
// 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];
eng_force(&n,&x,&dir,&x0,&eng,0);
nfunc++;
return ZEROALPHA;
}
}
}
/* ----------------------------------------------------------------------
linemin: quadratic line search (adapted from Dennis and Schnabel)
basic idea is to backtrack until change in energy is sufficiently small
based on ENERGY_QUADRATIC, then use a quadratic approximation
using forces at two alpha values to project to minimum
use forces rather than energy change to do projection
this is b/c the forces are going to zero and can become very small
unlike energy differences which are the difference of two finite
values and are thus limited by machine precision
two changes that were critical to making this method work:
a) limit maximum step to alpha <= 1
b) ignore energy criterion if delE <= ENERGY_QUADRATIC
several other ideas also seemed to help:
c) making each step from starting point (alpha = 0), not previous alpha
d) quadratic model based on forces, not energy
e) exiting immediately if f.dir <= 0 (search direction not downhill)
so that CG can restart
a,c,e were also adopted for the backtracking linemin function
------------------------------------------------------------------------- */
int Min::linemin_quadratic(int n, double *x, double *dir,
double *x0, double eoriginal, double maxdist,
double &alpha, int &nfunc)
{
int i,m;
double fdotdirall,fdotdirme,hmax,hme,alphamax,alpha_extra;
double eng,de_ideal,de;
double delfh,engprev,relerr,alphaprev,fhprev,ff,fh,alpha0,fh0,ff0;
double dot[2],dotall[2];
double *f = atom->f[0];
// fdotdirall = projection of search dir along downhill gradient
// if search direction is not downhill, exit with error
fdotdirme = 0.0;
for (i = 0; i < n; i++) fdotdirme += f[i]*dir[i];
MPI_Allreduce(&fdotdirme,&fdotdirall,1,MPI_DOUBLE,MPI_SUM,world);
if (nextra)
for (i = 0; i < nextra; i++) fdotdirall += fextra[i]*hextra[i];
if (output->thermo->normflag) fdotdirall /= atom->natoms;
if (fdotdirall <= 0.0) return DOWNHILL;
// initial alpha = stepsize to change any atom coord by maxdist
// 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);
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;
// store coords and other dof at start of linesearch
box_store();
for (i = 0; i < n; i++) x0[i] = x[i];
if (nextra) modify->min_store();
// backtrack with alpha until energy decrease is sufficient
// or until get to small energy change, then perform quadratic projection
fhprev = fdotdirall;
engprev = eoriginal;
alphaprev = 0.0;
while (1) {
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
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);
nfunc++;
// compute new fh, alpha, delfh
dot[0] = dot[1] = 0.0;
for (i = 0; i < ndof; i++) {
dot[0] += f[i]*f[i];
dot[1] += f[i]*dir[i];
}
MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
if (nextra) {
for (i = 0; i < nextra; i++) {
dotall[0] += fextra[i]*fextra[i];
dotall[1] += fextra[i]*hextra[i];
}
}
ff = dotall[0];
fh = dotall[1];
if (output->thermo->normflag) {
ff /= atom->natoms;
fh /= atom->natoms;
}
delfh = fh - fhprev;
// 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];
eng_force(&n,&x,&dir,&x0,&eng,0);
nfunc++;
return ZEROQUAD;
}
// check if ready for quadratic projection, equivalent to secant method
// alpha0 = projected alpha
relerr = fabs(1.0+(0.5*alpha*(alpha-alphaprev)*(fh+fhprev)-eng)/engprev);
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];
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);
nfunc++;
// if backtracking energy change is better than ideal, exit with success
de_ideal = -BACKTRACK_SLOPE*alpha0*fdotdirall;
de = eng - eoriginal;
if (de <= de_ideal || de_ideal >= -IDEAL_TOL) return 0;
// drop back from alpha0 to alpha
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
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);
nfunc++;
}
// if backtracking energy change is better than ideal, exit with success
de_ideal = -BACKTRACK_SLOPE*alpha*fdotdirall;
de = eng - eoriginal;
if (de <= de_ideal) return 0;
// save previous state
fhprev = fh;
engprev = eng;
alphaprev = alpha;
// reduce alpha
alpha *= ALPHA_REDUCE;
// backtracked all the way to 0.0
// 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];
eng_force(&n,&x,&dir,&x0,&eng,0);
nfunc++;
return ZEROALPHA;
}
}
requestor[nextra_atom] = pair;
extra_peratom[nextra_atom] = peratom;
extra_max[nextra_atom] = maxvalue;
nextra_atom++;
}
/* ---------------------------------------------------------------------- */
@ -882,45 +566,62 @@ void Min::ev_set(int ntimestep)
}
/* ----------------------------------------------------------------------
store box size at beginning of line search
compute and return ||force||_2^2
------------------------------------------------------------------------- */
void Min::box_store()
double Min::fnorm_sqr()
{
boxlo0[0] = domain->boxlo[0];
boxlo0[1] = domain->boxlo[1];
boxlo0[2] = domain->boxlo[2];
int i,n;
double *fatom;
boxhi0[0] = domain->boxhi[0];
boxhi0[1] = domain->boxhi[1];
boxhi0[2] = domain->boxhi[2];
double local_norm2_sqr = 0.0;
for (i = 0; i < n3; i++) local_norm2_sqr += f[i]*f[i];
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++)
local_norm2_sqr += fatom[i]*fatom[i];
}
}
double norm2_sqr = 0.0;
MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
if (nextra_global)
for (i = 0; i < nextra_global; i++)
norm2_sqr += fextra[i]*fextra[i];
return norm2_sqr;
}
/* ----------------------------------------------------------------------
swap current box size with stored box size
compute and return ||force||_inf
------------------------------------------------------------------------- */
void Min::box_swap()
double Min::fnorm_inf()
{
double tmp;
int i,n;
double *fatom;
tmp = boxlo0[0];
boxlo0[0] = domain->boxlo[0];
domain->boxlo[0] = tmp;
tmp = boxlo0[1];
boxlo0[1] = domain->boxlo[1];
domain->boxlo[1] = tmp;
tmp = boxlo0[2];
boxlo0[2] = domain->boxlo[2];
domain->boxlo[2] = tmp;
double local_norm_inf = 0.0;
for (i = 0; i < n3; i++)
local_norm_inf = MAX(fabs(f[i]),local_norm_inf);
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++)
local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf);
}
}
tmp = boxhi0[0];
boxhi0[0] = domain->boxhi[0];
domain->boxhi[0] = tmp;
tmp = boxhi0[1];
boxhi0[1] = domain->boxhi[1];
domain->boxhi[1] = tmp;
tmp = boxhi0[2];
boxhi0[2] = domain->boxhi[2];
domain->boxhi[2] = tmp;
double norm_inf = 0.0;
MPI_Allreduce(&local_norm_inf,&norm_inf,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra_global)
for (i = 0; i < nextra_global; i++)
norm_inf = MAX(fabs(fextra[i]),norm_inf);
return norm_inf;
}