sum beta over all replicas in cg. Good for GNEB (747245ee) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+7 −7

Changes for src/SPIN/min_spin_oso_cg.cpp: 7 added lines, 7 removed lines.
Original line number	Diff line number	Diff line
		@@ -346,13 +346,13 @@ 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);

		// 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);
		// }
		// Sum over all replicas. Good for GNEB.
		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;