if g2 zero then beta is also zero (48cc0293) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+9 −2

Changes for src/SPIN/min_spin_oso_cg.cpp: 9 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -328,7 +328,6 @@ void MinSpinOSO_CG::calc_search_direction(int iter)

		double g2_global = 0.0;
		double g2old_global = 0.0;

		if (iter == 0 \|\| iter % 5 == 0){ // steepest descent direction
		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = -g_cur[i];
		@@ -347,8 +346,16 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
		MPI_Allreduce(&g2, &g2_global, 1, MPI_DOUBLE, MPI_SUM, world);
		MPI_Allreduce(&g2old, &g2old_global, 1, MPI_DOUBLE, MPI_SUM, world);

		beta = g2_global / g2old_global;
		// we don't know yet if we need this. Needs to be tested with multiple replica.
		// if (update->multireplica == 1) {
		// g2 = g2_global;
		// g2old = g2old_global;
		// MPI_Allreduce(&g2,&g2_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		// MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		// }

		if (fabs(g2_global) < 1.0e-40) beta = 0.0;
		else beta = g2_global / g2old_global;
		// calculate conjugate direction

		for (int i = 0; i < 3 * nlocal; i++) {