Commit1 JT 070319 (fb63c5a7) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+4 −4

Changes for src/SPIN/min_spin_oso_cg.cpp: 4 added lines, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -154,8 +154,6 @@ void MinSpinOSO_CG::reset_vectors()
		minimization via damped spin dynamics
		------------------------------------------------------------------------- */

		// g_old g_cur p_s

		int MinSpinOSO_CG::iterate(int maxiter)
		{
		int nlocal = atom->nlocal;
		@@ -163,6 +161,8 @@ int MinSpinOSO_CG::iterate(int maxiter)
		double fmdotfm;
		int flag, flagall;

		// grow tables if nlocal increased

		if (nlocal_max < nlocal) {
		nlocal_max = nlocal;
		memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
		@@ -354,8 +354,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
		// 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;
		//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++) {

+2 −0

Changes for src/SPIN/neb_spin.cpp: 2 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -252,6 +252,8 @@ void NEBSpin::run()
		timer->init();
		timer->barrier_start();

		// if(ireplica != 0 && ireplica != nreplica -1)

		while (update->minimize->niter < n1steps) {
		update->minimize->run(nevery);
		print_status();