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lammps/doc/min_modify.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
min_modify command :h3
[Syntax:]
min_modify keyword values ... :pre
one or more keyword/value pairs may be listed :ulb,l
keyword = {linestyle} or {dmin} or {dmax} or {lineiter}
{linestyle} value = {secant} or {scan}
{dmin} value = min
min = minimum distance for line search to move (distance units)
{dmax} value = max
max = maximum distance for line search to move (distance units)
{lineiter} value = N
N = max number of iterations in a line search :pre
:ule
[Examples:]
min_modify linestyle scan dmin 0.001 dmax 0.2
min_modify lineiter 5 :pre
[Description:]
This command sets parameters that affect the minimization algorithms.
The various settings may effect the convergence rate and overall
number of force evaulations required by a minimization, so users can
experiment with these parameters to tune their minimizations.
The {linestyle} sets the algorithm used for 1d line searches at each
outer iteration of the minimizer. The {secant} style uses two
successive force/energy evaluations to create a parabola and pick its
minimum as an estimate of the next iteration's 1d minimum. The {scan}
style starts its 1d search at {dmin} and doubles the distance along
the line at which the energy is computed until the minimum is passed.
It continues only as far as {dmax}. Normally, the {secant} method
should find more accurate 1d minimums in less iterations, but the
{scan} method can be more robust.
The {dmin} and {dmax} settings are both used by the {scan} line search
as described above. For the {secant} line search, only the {dmin}
value is used to pick an initial point to begin the secant
approximation.
The {lineiter} setting is used by the {secant} algorithm to limit its
iterations. The smaller the setting, the more inaccurate the line
search becomes. Nonlinear conjugate gradient is not thought to
require high-accuracy line searches in order to converge efficiently.
[Restrictions:] none
[Related commands:]
"min_style"_min_style.html, "minimize"_minimize.html
[Default:]
The option defaults are linestyle = secant, dmin = 1.0e-5, dmax = 0.1,
and lineiter = 10.
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