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scale initial gradients with adaptive time step 

in the beggining, try to use global parameters for lbfgs
This commit is contained in:
alxvov 2019-07-03 11:59:54 +00:00
parent 8452afb512
commit eaa542b6e7
1 changed files with 25 additions and 4 deletions
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29
src/SPIN/min_spin_oso_lbfgs.cpp
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@ -190,10 +190,13 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
// optimize timestep accross processes / replicas
// need a force calculation for timestep optimization
if (iter == 0) energy_force(0);
// dts = evaluate_dt();
// dts = 1.0;
calc_gradient(1.0);
if (iter == 0){
energy_force(0);
dts = evaluate_dt();
}
else dts = 1.0;
calc_gradient(dts);
calc_search_direction(iter);
advance_spins();
@ -371,6 +374,11 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
dyds += ds[m_index][i] * dy[m_index][i];
}
MPI_Allreduce(&dyds, &dyds_global, 1, MPI_DOUBLE, MPI_SUM, world);
if (update->multireplica == 1) {
dyds = dyds_global;
MPI_Allreduce(&dyds_global,&dyds,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
else rho[m_index] = 1.0e60;
@ -393,6 +401,10 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
sq += ds[c_ind][i] * q[i];
}
MPI_Allreduce(&sq, &sq_global, 1, MPI_DOUBLE, MPI_SUM, world);
if (update->multireplica == 1) {
sq = sq_global;
MPI_Allreduce(&sq_global,&sq,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
// update alpha
@ -411,6 +423,10 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
yy += dy[m_index][i] * dy[m_index][i];
}
MPI_Allreduce(&yy, &yy_global, 1, MPI_DOUBLE, MPI_SUM, world);
if (update->multireplica == 1) {
yy = yy_global;
MPI_Allreduce(&yy_global,&yy,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
// calculate now search direction
@ -435,7 +451,12 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
for (int i = 0; i < 3 * nlocal; i++) {
yr += dy[c_ind][i] * p_s[i];
}
MPI_Allreduce(&yr, &yr_global, 1, MPI_DOUBLE, MPI_SUM, world);
if (update->multireplica == 1) {
yr = yr_global;
MPI_Allreduce(&yr_global,&yr,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
}
beta = rho[c_ind] * yr_global;
for (int i = 0; i < 3 * nlocal; i++) {