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<li class="toctree-l2 current"><a class="current reference internal" href="#">min_modify command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<div class="section" id="min-modify-command">
<span id="index-0"></span><h1>min_modify command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<pre class="literal-block">
min_modify keyword values ...
</pre>
<ul>
<li><p class="first">one or more keyword/value pairs may be listed</p>
<pre class="literal-block">
keyword = <em>dmax</em> or <em>line</em>
<em>dmax</em> value = max
max = maximum distance for line search to move (distance units)
<em>line</em> value = <em>backtrack</em> or <em>quadratic</em> or <em>forcezero</em>
backtrack,quadratic,forcezero = style of linesearch to use
</pre>
</li>
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<div class="section" id="examples">
<h2>Examples</h2>
<pre class="literal-block">
min_modify dmax 0.2
</pre>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>This command sets parameters that affect the energy minimization
algorithms selected by the <a class="reference internal" href="min_style.html"><span class="doc">min_style</span></a> command. The
various settings may affect the convergence rate and overall number of
force evaluations required by a minimization, so users can experiment
with these parameters to tune their minimizations.</p>
<p>The <em>cg</em> and <em>sd</em> minimization styles have an outer iteration and an
inner iteration which is steps along a one-dimensional line search in
a particular search direction. The <em>dmax</em> parameter is how far any
atom can move in a single line search in any dimension (x, y, or z).
For the <em>quickmin</em> and <em>fire</em> minimization styles, the <em>dmax</em> setting
is how far any atom can move in a single iteration (timestep). Thus a
value of 0.1 in real <a class="reference internal" href="units.html"><span class="doc">units</span></a> means no atom will move
further than 0.1 Angstroms in a single outer iteration. This prevents
highly overlapped atoms from being moved long distances (e.g. through
another atom) due to large forces.</p>
<p>The choice of line search algorithm for the <em>cg</em> and <em>sd</em> minimization
styles can be selected via the <em>line</em> keyword.
The default <em>quadratic</em> line search algorithm starts out using
the robust backtracking method described below. However, once
the system gets close to a local
minimum and the linesearch steps get small, so that the energy
is approximately quadratic in the step length, it uses the
estimated location of zero gradient as the linesearch step,
provided the energy change is downhill.
This becomes more efficient than backtracking
for highly-converged relaxations. The <em>forcezero</em>
line search algorithm is similar to <em>quadratic</em>.
It may be more efficient than <em>quadratic</em> on some systems.</p>
<p>The backtracking search is robust and should always find a local energy
minimum. However, it will &#8220;converge&#8221; when it can no longer reduce the
energy of the system. Individual atom forces may still be larger than
desired at this point, because the energy change is measured as the
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.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<blockquote>
<div>none</div></blockquote>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="min_style.html"><span class="doc">min_style</span></a>, <a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a></p>
</div>
<div class="section" id="default">
<h2>Default</h2>
<p>The option defaults are dmax = 0.1 and line = quadratic.</p>
</div>
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