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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@488 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-04-19 14:58:01 +00:00
parent 3a7c5540f8
commit a59770e6ce
2 changed files with 33 additions and 42 deletions
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63
src/min_cg.cpp
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@ -84,14 +84,11 @@ void MinCG::init()
else virial_thermo = 1;
// set flags for what arrays to clear in force_clear()
// need to clear torques if atom_style is dipole
// need to clear phia if atom_style is granular
// need to clear torques if array exists
// don't need to clear f_pair if atom_style is only granular (no virial)
torqueflag = 0;
if (atom->check_style("dipole")) torqueflag = 1;
granflag = 0;
if (atom->check_style("granular")) granflag = 1;
if (atom->torque) torqueflag = 1;
pairflag = 1;
if (strcmp(atom->atom_style,"granular") == 0) pairflag = 0;
@ -458,15 +455,6 @@ void MinCG::force_clear(int vflag)
}
}
if (granflag) {
double **phia = atom->phia;
for (i = 0; i < nall; i++) {
phia[i][0] = 0.0;
phia[i][1] = 0.0;
phia[i][2] = 0.0;
}
}
// clear f_pair array if using it this timestep to compute virial
if (vflag == 2 && pairflag) {
@ -505,7 +493,7 @@ void MinCG::force_clear(int vflag)
ecurrent = energy of new configuration
NOTE: when call eng_force: n,x,dir,eng may change due to atom migration
updated values are returned by eng_force()
this routine CANNOT store atom-based quantities b/c of migration
these routines CANNOT store atom-based quantities b/c of migration
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
@ -569,9 +557,7 @@ int MinCG::linemin_scan(int n, double *x, double *dir, double eng,
/* ----------------------------------------------------------------------
linemin: use secant approximation to estimate parabola minimum at each step
should converge more quickly/accurately than "scan", but may be less robust
initial secant from two points: 0 and sigma0 = mindist
prevents successvive func evals further apart in x than maxdist
should converge more quickly/accurately than "scan", but can be less robust
------------------------------------------------------------------------- */
int MinCG::linemin_secant(int n, double *x, double *dir, double eng,
@ -579,7 +565,7 @@ int MinCG::linemin_secant(int n, double *x, double *dir, double eng,
double &alpha, int &nfunc)
{
int i,iter;
double eta,eta_prev,sigma0,sigmamax,alphadelta,fme,fmax,dsq,e0,tmp;
double eta,eta_prev,alphamin,alphamax,alphadelta,fme,fmax,dsq,e0,tmp;
double *f;
double epssq = SECANT_EPS * SECANT_EPS;
@ -589,27 +575,27 @@ int MinCG::linemin_secant(int n, double *x, double *dir, double eng,
for (i = 0; i < n; i++) fme += dir[i]*dir[i];
MPI_Allreduce(&fme,&dsq,1,MPI_DOUBLE,MPI_SUM,world);
// sigma0 = smallest allowed step of mindist
// sigmamax = largest allowed step (in single iteration) of maxdist
// alphamin = smallest allowed step of mindist
// alphamax = largest allowed step (in single iteration) of maxdist
fme = 0.0;
for (i = 0; i < n; i++) fme = MAX(fme,fabs(dir[i]));
MPI_Allreduce(&fme,&fmax,1,MPI_DOUBLE,MPI_MAX,world);
if (fmax == 0.0) return 1;
sigma0 = mindist/fmax;
sigmamax = maxdist/fmax;
alphamin = mindist/fmax;
alphamax = maxdist/fmax;
// eval func at sigma0
// test if minstep is already uphill
// eval func at alphamin
// exit if minstep is already uphill
e0 = eng;
for (i = 0; i < n; i++) x[i] += sigma0*dir[i];
for (i = 0; i < n; i++) x[i] += alphamin*dir[i];
eng_force(&n,&x,&dir,&eng);
nfunc++;
if (eng >= e0) {
for (i = 0; i < n; i++) x[i] -= sigma0*dir[i];
for (i = 0; i < n; i++) x[i] -= alphamin*dir[i];
eng_force(&n,&x,&dir,&eng);
nfunc++;
return 1;
@ -617,14 +603,18 @@ int MinCG::linemin_secant(int n, double *x, double *dir, double eng,
// secant iterations
// 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
// for a maximum (negative alpha), so reevaluate at alphamin
f = atom->f[0];
tmp = 0.0;
for (i = 0; i < n; i++) tmp -= f[i]*dir[i];
MPI_Allreduce(&tmp,&eta_prev,1,MPI_DOUBLE,MPI_SUM,world);
alpha = sigma0;
alphadelta = -sigma0;
alpha = alphamin;
alphadelta = -alphamin;
for (iter = 0; iter < lineiter; iter++) {
alpha += alphadelta;
@ -640,15 +630,16 @@ 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 (fabs(alphadelta) > sigmamax) {
if (alphadelta > 0.0) alphadelta = sigmamax;
else alphadelta = -sigmamax;
if (alpha+alphadelta < alphamin || alpha+alphadelta > alphamax) {
if (iter == 0) {
alpha = alphamin;
for (i = 0; i < n; i++) x[i] += alphamin*dir[i];
eng_force(&n,&x,&dir,&eng);
nfunc++;
}
break;
}
}
// if exited loop on first iteration, func eval was at alpha = 0.0
// else successful line search
if (iter == 0) return 1;
return 0;
}

2
src/min_cg.h
View File

@ -28,7 +28,7 @@ class MinCG : public Min {
protected:
int virial_thermo; // what vflag should be on thermo steps (1,2)
int pairflag,torqueflag,granflag;
int pairflag,torqueflag;
int neigh_every,neigh_delay,neigh_dist_check; // copies of reneigh criteria
int maxpair; // copies of Update quantities