forked from lijiext/lammps
319 lines
14 KiB
HTML
319 lines
14 KiB
HTML
|
|
|
|
<!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>jump command — 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">
|
|
|
|
|
|
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
|
|
</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> »</li>
|
|
|
|
<li>jump 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="jump-command">
|
|
<span id="index-0"></span><h1>jump command</h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax</h2>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">jump</span> <span class="n">file</span> <span class="n">label</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>file = filename of new input script to switch to</li>
|
|
<li>label = optional label within file to jump to</li>
|
|
</ul>
|
|
</div>
|
|
<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">jump</span> <span class="n">newfile</span>
|
|
<span class="n">jump</span> <span class="ow">in</span><span class="o">.</span><span class="n">run2</span> <span class="n">runloop</span>
|
|
<span class="n">jump</span> <span class="n">SELF</span> <span class="n">runloop</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>This command closes the current input script file, opens the file with
|
|
the specified name, and begins reading LAMMPS commands from that file.
|
|
Unlike the <a class="reference internal" href="include.html"><span class="doc">include</span></a> command, the original file is not
|
|
returned to, although by using multiple jump commands it is possible
|
|
to chain from file to file or back to the original file.</p>
|
|
<p>If the word “SELF” is used for the filename, then the current input
|
|
script is re-opened and read again.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The SELF option is not guaranteed to work when the current input
|
|
script is being read through stdin (standard input), e.g.</p>
|
|
</div>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">lmp_g</span><span class="o">++</span> <span class="o"><</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>since the SELF option invokes the C-library rewind() call, which may
|
|
not be supported for stdin on some systems or by some MPI
|
|
implementations. This can be worked around by using the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-in command-line argument</span></a>, e.g.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">lmp_g</span><span class="o">++</span> <span class="o">-</span><span class="ow">in</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>or by using the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-var command-line argument</span></a> to pass the script name as a
|
|
variable to the input script. In the latter case, a
|
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a> called “fname” could be used in place of
|
|
SELF, e.g.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">lmp_g</span><span class="o">++</span> <span class="o">-</span><span class="n">var</span> <span class="n">fname</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span> <span class="o"><</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The 2nd argument to the jump command is optional. If specified, it is
|
|
treated as a label and the new file is scanned (without executing
|
|
commands) until the label is found, and commands are executed from
|
|
that point forward. This can be used to loop over a portion of the
|
|
input script, as in this example. These commands perform 10 runs,
|
|
each of 10000 steps, and create 10 dump files named file.1, file.2,
|
|
etc. The <a class="reference internal" href="next.html"><span class="doc">next</span></a> command is used to exit the loop after 10
|
|
iterations. When the “a” variable has been incremented for the tenth
|
|
time, it will cause the next jump command to be skipped.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span>variable a loop 10
|
|
label loop
|
|
dump 1 all atom 100 file.$a
|
|
run 10000
|
|
undump 1
|
|
next a
|
|
jump in.lj loop
|
|
</pre></div>
|
|
</div>
|
|
<p>If the jump <em>file</em> argument is a variable, the jump command can be
|
|
used to cause different processor partitions to run different input
|
|
scripts. In this example, LAMMPS is run on 40 processors, with 4
|
|
partitions of 10 procs each. An in.file containing the example
|
|
variable and jump command will cause each partition to run a different
|
|
simulation.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">mpirun</span> <span class="o">-</span><span class="n">np</span> <span class="mi">40</span> <span class="n">lmp_ibm</span> <span class="o">-</span><span class="n">partition</span> <span class="mi">4</span><span class="n">x10</span> <span class="o">-</span><span class="ow">in</span> <span class="ow">in</span><span class="o">.</span><span class="n">file</span>
|
|
</pre></div>
|
|
</div>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span>variable f world script.1 script.2 script.3 script.4
|
|
jump $f
|
|
</pre></div>
|
|
</div>
|
|
<p>Here is an example of a loop which checks every 1000 steps if the
|
|
system temperature has reached a certain value, and if so, breaks out
|
|
of the loop to finish the run. Note that any variable could be
|
|
checked, so long as it is current on the timestep when the run
|
|
completes. As explained on the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> doc page,
|
|
this can be insured by includig the variable in thermodynamic output.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">myTemp</span> <span class="n">equal</span> <span class="n">temp</span>
|
|
<span class="n">label</span> <span class="n">loop</span>
|
|
<span class="n">variable</span> <span class="n">a</span> <span class="n">loop</span> <span class="mi">1000</span>
|
|
<span class="n">run</span> <span class="mi">1000</span>
|
|
<span class="k">if</span> <span class="s2">"$</span><span class="si">{myTemp}</span><span class="s2"> < 300.0"</span> <span class="n">then</span> <span class="s2">"jump SELF break"</span>
|
|
<span class="nb">next</span> <span class="n">a</span>
|
|
<span class="n">jump</span> <span class="n">SELF</span> <span class="n">loop</span>
|
|
<span class="n">label</span> <span class="k">break</span>
|
|
<span class="nb">print</span> <span class="s2">"ALL DONE"</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Here is an example of a double loop which uses the if and
|
|
<a class="reference internal" href="#"><span class="doc">jump</span></a> commands to break out of the inner loop when a
|
|
condition is met, then continues iterating thru the outer loop.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">label</span> <span class="n">loopa</span>
|
|
<span class="n">variable</span> <span class="n">a</span> <span class="n">loop</span> <span class="mi">5</span>
|
|
<span class="n">label</span> <span class="n">loopb</span>
|
|
<span class="n">variable</span> <span class="n">b</span> <span class="n">loop</span> <span class="mi">5</span>
|
|
<span class="nb">print</span> <span class="s2">"A,B = $a,$b"</span>
|
|
<span class="n">run</span> <span class="mi">10000</span>
|
|
<span class="k">if</span> <span class="s2">"$b > 2"</span> <span class="n">then</span> <span class="s2">"jump SELF break"</span>
|
|
<span class="nb">next</span> <span class="n">b</span>
|
|
<span class="n">jump</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span> <span class="n">loopb</span>
|
|
<span class="n">label</span> <span class="k">break</span>
|
|
<span class="n">variable</span> <span class="n">b</span> <span class="n">delete</span>
|
|
<span class="nb">next</span> <span class="n">a</span>
|
|
<span class="n">jump</span> <span class="n">SELF</span> <span class="n">loopa</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>If you jump to a file and it does not contain the specified label,
|
|
LAMMPS will come to the end of the file and exit.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="include.html"><span class="doc">include</span></a>, <a class="reference internal" href="label.html"><span class="doc">label</span></a>,
|
|
<a class="reference internal" href="next.html"><span class="doc">next</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© 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> |