scale initial gradients with adaptive time step (eaa542b6) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+25 −4

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 25 added lines, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -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++) {

Admin message