Page MenuHomec4science
Files F108560182

fix_addforce.html
No OneTemporary
Actions

File Metadata

Created
Thu, Apr 17, 10:40

fix_addforce.html
View Options

<!DOCTYPE html>
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
<head>
<meta charset="utf-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>fix addforce command &mdash; LAMMPS documentation</title>
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
<link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
<link rel="top" title="LAMMPS documentation" href="index.html"/>
<script src="_static/js/modernizr.min.js"></script>
</head>
<body class="wy-body-for-nav" role="document">
<div class="wy-grid-for-nav">
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
<div class="wy-side-nav-search">
<a href="Manual.html" class="icon icon-home"> LAMMPS
</a>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
<input type="text" name="q" placeholder="Search docs" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
</div>
</div>
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
<!-- Local TOC -->
<div class="local-toc"><ul>
<li><a class="reference internal" href="#">fix addforce command</a><ul>
<li><a class="reference internal" href="#syntax">Syntax</a></li>
<li><a class="reference internal" href="#examples">Examples</a></li>
<li><a class="reference internal" href="#description">Description</a></li>
<li><a class="reference internal" href="#restart-fix-modify-output-run-start-stop-minimize-info">Restart, fix_modify, output, run start/stop, minimize info</a></li>
<li><a class="reference internal" href="#restrictions">Restrictions</a></li>
<li><a class="reference internal" href="#related-commands">Related commands</a></li>
<li><a class="reference internal" href="#default">Default</a></li>
</ul>
</li>
</ul>
</div>
</div>
&nbsp;
</nav>
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
<a href="Manual.html">LAMMPS</a>
</nav>
<div class="wy-nav-content">
<div class="rst-content">
<div role="navigation" aria-label="breadcrumbs navigation">
<ul class="wy-breadcrumbs">
<li><a href="Manual.html">Docs</a> &raquo;</li>
<li>fix addforce command</li>
<li class="wy-breadcrumbs-aside">
<a href="http://lammps.sandia.gov">Website</a>
<a href="Section_commands.html#comm">Commands</a>
</li>
</ul>
<hr/>
</div>
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">
<div class="section" id="fix-addforce-command">
<span id="index-0"></span><h1>fix addforce command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">addforce</span> <span class="n">fx</span> <span class="n">fy</span> <span class="n">fz</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
<li>addforce = style name of this fix command</li>
<li>fx,fy,fz = force component values (force units)</li>
</ul>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="nb">any</span> <span class="n">of</span> <span class="n">fx</span><span class="p">,</span><span class="n">fy</span><span class="p">,</span><span class="n">fz</span> <span class="n">can</span> <span class="n">be</span> <span class="n">a</span> <span class="n">variable</span> <span class="p">(</span><span class="n">see</span> <span class="n">below</span><span class="p">)</span>
</pre></div>
</div>
<ul class="simple">
<li>zero or more keyword/value pairs may be appended to args</li>
<li>keyword = <em>every</em> or <em>region</em> or <em>energy</em></li>
</ul>
<pre class="literal-block">
<em>every</em> value = Nevery
Nevery = add force every this many timesteps
<em>region</em> value = region-ID
region-ID = ID of region atoms must be in to have added force
<em>energy</em> value = v_name
v_name = variable with name that calculates the potential energy of each atom in the added force field
</pre>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">kick</span> <span class="n">flow</span> <span class="n">addforce</span> <span class="mf">1.0</span> <span class="mf">0.0</span> <span class="mf">0.0</span>
<span class="n">fix</span> <span class="n">kick</span> <span class="n">flow</span> <span class="n">addforce</span> <span class="mf">1.0</span> <span class="mf">0.0</span> <span class="n">v_oscillate</span>
<span class="n">fix</span> <span class="n">ff</span> <span class="n">boundary</span> <span class="n">addforce</span> <span class="mf">0.0</span> <span class="mf">0.0</span> <span class="n">v_push</span> <span class="n">energy</span> <span class="n">v_espace</span>
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>Add fx,fy,fz to the corresponding component of force for each atom in
the group. This command can be used to give an additional push to
atoms in a simulation, such as for a simulation of Poiseuille flow in
a channel.</p>
<p>Any of the 3 quantities defining the force components can be specified
as an equal-style or atom-style <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, namely <em>fx</em>,
<em>fy</em>, <em>fz</em>. If the value is a variable, it should be specified as
v_name, where name is the variable name. In this case, the variable
will be evaluated each timestep, and its value(s) used to determine
the force component.</p>
<p>Equal-style variables can specify formulas with various mathematical
functions, and include <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command
keywords for the simulation box parameters and timestep and elapsed
time. Thus it is easy to specify a time-dependent force field.</p>
<p>Atom-style variables can specify the same formulas as equal-style
variables but can also include per-atom values, such as atom
coordinates. Thus it is easy to specify a spatially-dependent force
field with optional time-dependence as well.</p>
<p>If the <em>every</em> keyword is used, the <em>Nevery</em> setting determines how
often the forces are applied. The default value is 1, for every
timestep.</p>
<p>If the <em>region</em> keyword is used, the atom must also be in the
specified geometric <a class="reference internal" href="region.html"><span class="doc">region</span></a> in order to have force added
to it.</p>
<hr class="docutils" />
<p>Adding a force to atoms implies a change in their potential energy as
they move due to the applied force field. For dynamics via the &#8220;run&#8221;
command, this energy can be optionally added to the system&#8217;s potential
energy for thermodynamic output (see below). For energy minimization
via the &#8220;minimize&#8221; command, this energy must be added to the system&#8217;s
potential energy to formulate a self-consistent minimization problem
(see below).</p>
<p>The <em>energy</em> keyword is not allowed if the added force is a constant
vector F = (fx,fy,fz), with all components defined as numeric
constants and not as variables. This is because LAMMPS can compute
the energy for each atom directly as E = -x dot F = -(x*fx + y*fy +
z*fz), so that -Grad(E) = F.</p>
<p>The <em>energy</em> keyword is optional if the added force is defined with
one or more variables, and if you are performing dynamics via the
<a class="reference internal" href="run.html"><span class="doc">run</span></a> command. If the keyword is not used, LAMMPS will set
the energy to 0.0, which is typically fine for dynamics.</p>
<p>The <em>energy</em> keyword is required if the added force is defined with
one or more variables, and you are performing energy minimization via
the &#8220;minimize&#8221; command. The keyword specifies the name of an
atom-style <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> which is used to compute the
energy of each atom as function of its position. Like variables used
for <em>fx</em>, <em>fy</em>, <em>fz</em>, the energy variable is specified as v_name,
where name is the variable name.</p>
<p>Note that when the <em>energy</em> keyword is used during an energy
minimization, you must insure that the formula defined for the
atom-style <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> is consistent with the force
variable formulas, i.e. that -Grad(E) = F. For example, if the force
were a spring-like F = kx, then the energy formula should be E =
-0.5kx^2. If you don&#8217;t do this correctly, the minimization will not
converge properly.</p>
<hr class="docutils" />
<p>Styles with a suffix are functionally the same as the corresponding
style without the suffix. They have been optimized to run faster,
depending on your available hardware, as discussed in
<a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual. The
accelerated styles take the same arguments and should produce the same
results, except for round-off and precision issues.</p>
<p>These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
<p>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <span class="xref std std-ref">-suffix command-line switch</span> when you invoke LAMMPS, or you can
use the <a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual for
more instructions on how to use the accelerated styles effectively.</p>
</div>
<hr class="docutils" />
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
<h2>Restart, fix_modify, output, run start/stop, minimize info</h2>
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>.</p>
<p>The <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>energy</em> option is supported by this
fix to add the potential &#8220;energy&#8221; inferred by the added force to the
system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><span class="doc">thermodynamic output</span></a>. This is a fictitious quantity but is
needed so that the <a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a> command can include the
forces added by this fix in a consistent manner. I.e. there is a
decrease in potential energy when atoms move in the direction of the
added force.</p>
<p>The <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>respa</em> option is supported by this
fix. This allows to set at which level of the <a class="reference internal" href="run_style.html"><span class="doc">r-RESPA</span></a>
integrator the fix is adding its forces. Default is the outermost
level.</p>
<p>This fix computes a global scalar and a global 3-vector of forces,
which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. The scalar is the potential
energy discussed above. The vector is the total force on the group of
atoms before the forces on individual atoms are changed by the fix.
The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command.</p>
<p>The forces due to this fix are imposed during an energy minimization,
invoked by the <a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a> command. You should not
specify force components with a variable that has time-dependence for
use with a minimizer, since the minimizer increments the timestep as
the iteration count during the minimization.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">If you want the fictitious potential energy associated with the
added forces to be included in the total potential energy of the
system (the quantity being minimized), you MUST enable the
<a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>energy</em> option for this fix.</p>
</div>
</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="fix_setforce.html"><span class="doc">fix setforce</span></a>, <a class="reference internal" href="fix_aveforce.html"><span class="doc">fix aveforce</span></a></p>
</div>
<div class="section" id="default">
<h2>Default</h2>
<p>The option default for the every keyword is every = 1.</p>
</div>
</div>
</div>
</div>
<footer>
<hr/>
<div role="contentinfo">
<p>
&copy; Copyright 2013 Sandia Corporation.
</p>
</div>
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
</footer>
</div>
</div>
</section>
</div>
<script type="text/javascript">
var DOCUMENTATION_OPTIONS = {
URL_ROOT:'./',
VERSION:'',
COLLAPSE_INDEX:false,
FILE_SUFFIX:'.html',
HAS_SOURCE: true
};
</script>
<script type="text/javascript" src="_static/jquery.js"></script>
<script type="text/javascript" src="_static/underscore.js"></script>
<script type="text/javascript" src="_static/doctools.js"></script>
<script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
<script type="text/javascript" src="_static/js/theme.js"></script>
<script type="text/javascript">
jQuery(function () {
SphinxRtdTheme.StickyNav.enable();
});
</script>
</body>
</html>

Event Timeline

c4science · Help