no line search for multireplica (07f2f5e5) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+9 −1

Original line number	Diff line number	Diff line
		@@ -73,7 +73,11 @@ MinSpinOSO_CG::MinSpinOSO_CG(LAMMPS *lmp) :

		nreplica = universe->nworlds;
		ireplica = universe->iworld;
		if (nreplica > 1)
		use_line_search = 0; // no line search for NEB
		else
		use_line_search = 1;

		discrete_factor = 10.0;
		}

		@@ -134,6 +138,10 @@ int MinSpinOSO_CG::modify_param(int narg, char **arg)
		if (strcmp(arg[0],"line_search") == 0) {
		if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
		use_line_search = force->numeric(FLERR,arg[1]);

		if (nreplica > 1 && use_line_search)
		error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");

		return 2;
		}
		if (strcmp(arg[0],"discrete_factor") == 0) {

+10 −2

Original line number	Diff line number	Diff line
		@@ -73,7 +73,11 @@ MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :

		nreplica = universe->nworlds;
		ireplica = universe->iworld;
		if (nreplica > 1)
		use_line_search = 0; // no line search for NEB
		else
		use_line_search = 1;

		maxepsrot = MY_2PI / (100.0);

		}
		@@ -143,13 +147,17 @@ int MinSpinOSO_LBFGS::modify_param(int narg, char **arg)
		if (strcmp(arg[0],"line_search") == 0) {
		if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
		use_line_search = force->numeric(FLERR,arg[1]);

		if (nreplica > 1 && use_line_search)
		error->all(FLERR,"Illegal fix_modify command, cannot use NEB and line search together");

		return 2;
		}
		if (strcmp(arg[0],"discrete_factor") == 0) {
		if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
		double discrete_factor;
		discrete_factor = force->numeric(FLERR,arg[1]);
		maxepsrot = MY_2PI / discrete_factor;
		maxepsrot = MY_2PI / (10 * discrete_factor);
		return 2;
		}
		return 0;