reduce correctly over the universe (526e0da0) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+4 −4

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 4 added lines, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -376,7 +376,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		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);
		MPI_Allreduce(&dyds, &dyds_global, 1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
		@@ -403,7 +403,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		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);
		MPI_Allreduce(&sq,&sq_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		// update alpha
		@@ -425,7 +425,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		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);
		MPI_Allreduce(&yy,&yy_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		// calculate now search direction
		@@ -455,7 +455,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		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);
		MPI_Allreduce(&yr,&yr_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		beta = rho[c_ind] * yr_global;