Commit JT 092419 (d9306a58) · Commits · 郑智淋 / lammps

doc/src/Eqs/norm_inf.jpg

0 → 100644

+14.5 KiB

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0 → 100644

+15 −0

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		\documentclass[preview]{standalone}
		\usepackage{varwidth}
		\usepackage[utf8x]{inputenc}
		\usepackage{amsmath, amssymb, graphics, setspace}

		\begin{document}
		\begin{varwidth}{50in}
		\begin{equation}
		\|\| \vec{F} \|\|_{inf}
		= {\rm max}\left(\|F_1^1\|, \|F_1^2\|, \|F_1^3\| \cdots,
		\|F_N^1\|, \|F_N^2\|, \|F_N^3\|\right)
		\nonumber
		\end{equation}
		\end{varwidth}
		\end{document}

+7 −1

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		@@ -20,7 +20,8 @@ keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor}
		backtrack,quadratic,forcezero,spin_cubic,spin_none = style of linesearch to use
		{norm} value = {two} or {max}
		two = Euclidean two-norm (length of 3N vector)
		max = max value of across all 3-vectors
		inf = max force component across all 3-vectors
		max = max force norm across all 3-vectors
		{alpha_damp} value = damping
		damping = fictitious Gilbert damping for spin minimization (adim)
		{discrete_factor} value = factor
		@@ -86,6 +87,11 @@ all atoms

		:c,image(Eqs/norm_max.jpg)

		The {inf} norm takes the maximum component across the forces of
		all atoms in the system:

		:c,image(Eqs/norm_inf.jpg)

		For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force
		norm is replaced by the spin-torque norm.

+4 −2

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		@@ -165,8 +165,10 @@ int MinSpin::iterate(int maxiter)

		fmdotfm = fmsq = 0.0;
		if (update->ftol > 0.0) {
		if (normstyle == MAX) fmsq = max_torque(); // max norm
		else fmsq = total_torque(); // Euclidean 2-norm
		if (normstyle == MAX) fmsq = max_torque(); // max torque norm
		else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
		else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		fmdotfm = fmsq*fmsq;
		if (update->multireplica == 0) {
		if (fmdotfm < update->ftol*update->ftol) return FTOL;

+4 −2

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		@@ -270,8 +270,10 @@ int MinSpinCG::iterate(int maxiter)

		fmdotfm = fmsq = 0.0;
		if (update->ftol > 0.0) {
		if (normstyle == MAX) fmsq = max_torque(); // max norm
		else fmsq = total_torque(); // Euclidean 2-norm
		if (normstyle == MAX) fmsq = max_torque(); // max torque norm
		else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm
		else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		fmdotfm = fmsq*fmsq;
		if (update->multireplica == 0) {
		if (fmdotfm < update->ftol*update->ftol) return FTOL;