not using fdofloc, so store results in fdotf (9588de08) · Commits · 郑智淋 / lammps

src/min_quickmin.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -216,9 +216,9 @@ int MinQuickMin::iterate(int maxiter)
		// sync across replicas if running multi-replica minimization

		if (update->ftol > 0.0) {
		if (normstyle == MAX) fdotfloc = fnorm_max(); // max force norm
		else if (normstyle == INF) fdotfloc = fnorm_inf(); // inf force norm
		else if (normstyle == TWO) fdotfloc = fnorm_sqr(); // Euclidean force 2-norm
		if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
		else if (normstyle == INF) fdot = fnorm_inf(); // inf force norm
		else if (normstyle == TWO) fdot = fnorm_sqr(); // Euclidean force 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		if (update->multireplica == 0) {
		if (fdotf < update->ftol*update->ftol) return FTOL;