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convergence criterion based on maximum toque at atom. Minor changes

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This commit is contained in:
alxvov
2019-07-19 16:00:08 +00:00
parent aa5263f729
commit b31548df2e
2 changed files with 40 additions and 24 deletions
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62
src/SPIN/min_spin_oso_lbfgs.cpp
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@ -212,25 +212,25 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
// optimize timestep accross processes / replicas
// need a force calculation for timestep optimization
if (local_iter == 0)
ecurrent = energy_force(0);
if (use_line_search) {
// here we need to do line search
if (local_iter == 0)
calc_gradient();
calc_search_direction();
der_e_cur = 0.0;
for (int i = 0; i < 3 * nlocal; i++) {
for (int i = 0; i < 3 * nlocal; i++)
der_e_cur += g_cur[i] * p_s[i];
}
MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
der_e_cur = der_e_cur_tmp;
if (update->multireplica == 1) {
MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
for (int i = 0; i < nlocal; i++) {
for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
}
for (int i = 0; i < nlocal; i++)
for (int j = 0; j < 3; j++)
sp_copy[i][j] = sp[i][j];
eprevious = ecurrent;
der_e_pr = der_e_cur;
calc_and_make_step(0.0, 1.0, 0);
@ -253,7 +253,6 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
calc_search_direction();
advance_spins();
}
neval++;
eprevious = ecurrent;
ecurrent = energy_force(0);
neval++;
@ -282,7 +281,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
// sync across replicas if running multi-replica minimization
if (update->ftol > 0.0) {
fmdotfm = fmnorm2();
fmdotfm = max_torque();
if (update->multireplica == 0) {
if (fmdotfm < update->ftol*update->ftol) return FTOL;
} else {
@ -314,8 +313,7 @@ void MinSpinOSO_LBFGS::calc_gradient()
int nlocal = atom->nlocal;
double **sp = atom->sp;
double **fm = atom->fm;
double tdampx, tdampy, tdampz;
// loop on all spins on proc.
for (int i = 0; i < nlocal; i++) {
@ -542,21 +540,39 @@ void MinSpinOSO_LBFGS::advance_spins()
}
/* ----------------------------------------------------------------------
compute and return ||mag. torque||_2^2 / N
compute and return max_i||mag. torque_i||_2
------------------------------------------------------------------------- */
double MinSpinOSO_LBFGS::fmnorm2() {
double norm2, norm2_global;
double MinSpinOSO_LBFGS::max_torque()
{
double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
int nlocal = atom->nlocal;
int ntotal = 0;
norm2 = 0.0;
for (int i = 0; i < 3 * nlocal; i++) norm2 += g_cur[i] * g_cur[i];
MPI_Allreduce(&norm2, &norm2_global, 1, MPI_DOUBLE, MPI_SUM, world);
MPI_Allreduce(&nlocal, &ntotal, 1, MPI_INT, MPI_SUM, world);
double ans = norm2_global / (double) ntotal;
MPI_Bcast(&ans, 1, MPI_DOUBLE, 0, world);
return ans;
// finding max fm on this proc.
fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
for (int i = 0; i < nlocal; i++) {
fmsq = 0.0;
for (int j = 0; j < 3; j++)
fmsq += g_cur[3 * i + j] * g_cur[3 * i + j];
fmaxsqone = MAX(fmaxsqone,fmsq);
}
// finding max fm on this replica
fmaxsqloc = fmaxsqone;
MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
// finding max fm over all replicas, if necessary
// this communicator would be invalid for multiprocess replicas
fmaxsqall = fmaxsqloc;
if (update->multireplica == 1) {
fmaxsqall = fmaxsqloc;
MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
}
return sqrt(fmaxsqall);
}
/* ----------------------------------------------------------------------

2
src/SPIN/min_spin_oso_lbfgs.h
View File

@ -45,7 +45,6 @@ class MinSpinOSO_LBFGS: public Min {
int nlocal_max; // max value of nlocal (for size of lists)
void advance_spins();
double fmnorm2();
void calc_gradient();
void calc_search_direction();
double maximum_rotation(double *);
@ -54,6 +53,7 @@ class MinSpinOSO_LBFGS: public Min {
int calc_and_make_step(double, double, int);
int awc(double, double, double, double);
void make_step(double, double *);
double max_torque();
double der_e_cur; // current derivative along search dir.
double der_e_pr; // previous derivative along search dir.
int use_line_search; // use line search or not.