final cleanup? min_modify options, quick documentation (9c9f6933) · Commits · 郑智淋 / lammps

doc/src/min_modify.txt

+19 −3

Changes for doc/src/min_modify.txt: 19 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -13,11 +13,19 @@ min_modify command :h3
		min_modify keyword values ... :pre

		one or more keyword/value pairs may be listed :ulb,l
		keyword = {dmax} or {line}
		keyword = {dmax} or {line} or {delaystep} or {dt_grow} or {dt_shrink}
		or {alpha0} or {alpha_shrink} or {tmax} or {tmin}
		{dmax} value = max
		max = maximum distance for line search to move (distance units)
		{line} value = {backtrack} or {quadratic} or {forcezero}
		backtrack,quadratic,forcezero = style of linesearch to use :pre
		backtrack,quadratic,forcezero = style of linesearch to use
		{delaystep} value = {int} for adaptglok
		{dt_grow} value = {float} for adaptglok
		{dt_shrink} value = {float} for adaptglok
		{alpha0} value = {float} for adaptglok
		{alpha_shrink} value = {float} for adaptglok
		{tmax} value = {float} for adaptglok
		{tmin} value = {float} for adaptglok :pre
		:ule

		[Examples:]
		@@ -65,6 +73,12 @@ difference of two large values (energy before and energy after) and
		that difference may be smaller than machine epsilon even if atoms
		could move in the gradient direction to reduce forces further.

		The style {adaptglok} has several parameters that can be tuned in order
		to optimize the relaxation: {delaystep}, {dt_grow}, {dt_shrink},
		{alpha0}, {alpha_shrink}, {tmax} and {tmin}. The default values have
		been chosen to be reliable in most cases, but one could be willing
		to adapt them for particular cases.

		[Restrictions:] none

		[Related commands:]
		@@ -73,4 +87,6 @@ could move in the gradient direction to reduce forces further.

		[Default:]

		The option defaults are dmax = 0.1 and line = quadratic.
		The option defaults are dmax = 0.1, line = quadratic, delaystep = 20,
		dt_grow = 1.1, dt_shrink = 0.5, alpha0 = 0.25, alpha_shrink = 0.99,
		tmax = 2.0 and tmin = 0.02.

doc/src/min_style.txt

+7 −1

Changes for doc/src/min_style.txt: 7 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -11,7 +11,7 @@ min_style command :h3

		min_style style :pre

		style = {cg} or {hftn} or {sd} or {quickmin} or {fire} :ul
		style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {adaptglok} :ul

		[Examples:]

		@@ -61,6 +61,12 @@ the velocity non-parallel to the current force vector. The velocity
		of each atom is initialized to 0.0 by this style, at the beginning of
		a minimization.

		Style {adaptglok} is a re-implementation of the style {fire} to better
		fit the published and unpublished optimizations of the method described
		in "(Bitzek)"_#Bitzek. It includes a temporization of the variable
		timestep, a backstep when uphill and a Velocity-Verlet integration
		scheme.

		Either the {quickmin} and {fire} styles are useful in the context of
		nudged elastic band (NEB) calculations via the "neb"_neb.html command.

doc/src/minimize.txt

+3 −2

Changes for doc/src/minimize.txt: 3 added lines, 2 removed lines.
Original line number	Diff line number	Diff line
		@@ -63,8 +63,9 @@ be more robust than previous line searches we've tried. The
		backtracking method is described in Nocedal and Wright's Numerical
		Optimization (Procedure 3.1 on p 41).

		The "minimization styles"_min_style.html {quickmin} and {fire} perform
		damped dynamics using an Euler integration step. Thus they require a
		The "minimization styles"_min_style.html {quickmin}, {fire} and
		{adaptglok} perform damped dynamics using an Euler integration step
		(Velocity-Verlet for {adaptglok}). Thus they require a
		"timestep"_timestep.html be defined.

		NOTE: The damped dynamic minimizers use whatever timestep you have

src/min.cpp

+7 −7

Changes for src/min.cpp: 7 added lines, 7 removed lines.
Original line number	Diff line number	Diff line
		@@ -651,31 +651,31 @@ void Min::modify_params(int narg, char **arg)
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		dmax = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_delaystep") == 0) {
		} else if (strcmp(arg[iarg],"delaystep") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		delaystep = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_dt_grow") == 0) {
		} else if (strcmp(arg[iarg],"dt_grow") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		dt_grow = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_dt_shrink") == 0) {
		} else if (strcmp(arg[iarg],"dt_shrink") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		dt_shrink = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_alpha0") == 0) {
		} else if (strcmp(arg[iarg],"alpha0") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		alpha0 = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_alpha_shrink") == 0) {
		} else if (strcmp(arg[iarg],"alpha_shrink") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		alpha_shrink = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_tmax") == 0) {
		} else if (strcmp(arg[iarg],"tmax") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		tmax = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_tmin") == 0) {
		} else if (strcmp(arg[iarg],"tmin") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		tmin = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;

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