compare dyds_global instead (8452afb5) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+1 −1

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -371,7 +371,7 @@ 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 (fabs(dyds) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
		if (fabs(dyds_global) > 1.0e-60) rho[m_index] = 1.0 / dyds_global;
		else rho[m_index] = 1.0e60;

		// set the q vector