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<li><a class="reference internal" href="#">write_dump 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="#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>
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<li>write_dump command</li>
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<div class="section" id="write-dump-command">
<span id="index-0"></span><h1>write_dump command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">write_dump</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">style</span> <span class="n">file</span> <span class="n">dump</span><span class="o">-</span><span class="n">args</span> <span class="n">modify</span> <span class="n">dump_modify</span><span class="o">-</span><span class="n">args</span>
</pre></div>
</div>
<ul class="simple">
<li>group-ID = ID of the group of atoms to be dumped</li>
<li>style = any of the supported <a class="reference internal" href="dump.html"><span class="doc">dump styles</span></a></li>
<li>file = name of file to write dump info to</li>
<li>dump-args = any additional args needed for a particular <a class="reference internal" href="dump.html"><span class="doc">dump style</span></a></li>
<li>modify = all args after this keyword are passed to <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> (optional)</li>
<li>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> (optional)</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">write_dump</span> <span class="nb">all</span> <span class="n">atom</span> <span class="n">dump</span><span class="o">.</span><span class="n">atom</span>
<span class="n">write_dump</span> <span class="n">subgroup</span> <span class="n">atom</span> <span class="n">dump</span><span class="o">.</span><span class="n">run</span><span class="o">.</span><span class="n">bin</span>
<span class="n">write_dump</span> <span class="nb">all</span> <span class="n">custom</span> <span class="n">dump</span><span class="o">.</span><span class="n">myforce</span><span class="o">.*</span> <span class="nb">id</span> <span class="nb">type</span> <span class="n">x</span> <span class="n">y</span> <span class="n">vx</span> <span class="n">fx</span>
<span class="n">write_dump</span> <span class="n">flow</span> <span class="n">custom</span> <span class="n">dump</span><span class="o">.%.</span><span class="n">myforce</span> <span class="nb">id</span> <span class="nb">type</span> <span class="n">c_myF</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="n">v_ke</span> <span class="n">modify</span> <span class="n">sort</span> <span class="nb">id</span>
<span class="n">write_dump</span> <span class="nb">all</span> <span class="n">xyz</span> <span class="n">system</span><span class="o">.</span><span class="n">xyz</span> <span class="n">modify</span> <span class="n">sort</span> <span class="nb">id</span> <span class="n">elements</span> <span class="n">O</span> <span class="n">H</span>
<span class="n">write_dump</span> <span class="nb">all</span> <span class="n">image</span> <span class="n">snap</span><span class="o">*.</span><span class="n">jpg</span> <span class="nb">type</span> <span class="nb">type</span> <span class="n">size</span> <span class="mi">960</span> <span class="mi">960</span> <span class="n">modify</span> <span class="n">backcolor</span> <span class="n">white</span>
<span class="n">write_dump</span> <span class="nb">all</span> <span class="n">image</span> <span class="n">snap</span><span class="o">*.</span><span class="n">jpg</span> <span class="n">element</span> <span class="n">element</span> <span class="o">&amp;</span>
<span class="n">bond</span> <span class="n">atom</span> <span class="mf">0.3</span> <span class="n">shiny</span> <span class="mf">0.1</span> <span class="n">ssao</span> <span class="n">yes</span> <span class="mi">6345</span> <span class="mf">0.2</span> <span class="n">size</span> <span class="mi">1600</span> <span class="mi">1600</span> <span class="o">&amp;</span>
<span class="n">modify</span> <span class="n">backcolor</span> <span class="n">white</span> <span class="n">element</span> <span class="n">C</span> <span class="n">C</span> <span class="n">O</span> <span class="n">H</span> <span class="n">N</span> <span class="n">C</span> <span class="n">C</span> <span class="n">C</span> <span class="n">O</span> <span class="n">H</span> <span class="n">H</span> <span class="n">S</span> <span class="n">O</span> <span class="n">H</span>
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>Dump a single snapshot of atom quantities to one or more files for the
current state of the system. This is a one-time immediate operation,
in contrast to the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> command which will will set up a
dump style to write out snapshots periodically during a running
simulation.</p>
<p>The syntax for this command is mostly identical to that of the
<a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> commands as if
they were concatenated together, with the following exceptions: There
is no need for a dump ID or dump frequency and the keyword <em>modify</em> is
added. The latter is so that the full range of
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> options can be specified for the single
snapshot, just as they can be for multiple snapshots. The <em>modify</em>
keyword separates the arguments that would normally be passed to the
<em>dump</em> command from those that would be given the <em>dump_modify</em>. Both
support optional arguments and thus LAMMPS needs to be able to cleanly
separate the two sets of args.</p>
<p>Note that if the specified filename uses wildcard characters &#8220;*&#8221; or
&#8220;%&#8221;, as supported by the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> commmand, they will operate
in the same fashion to create the new filename(s). Normally, <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> files require a filename with a &#8220;*&#8221; character
for the timestep. That is not the case for the write_dump command; no
wildcard &#8220;*&#8221; character is necessary.</p>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>All restrictions for the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> commands apply to this command as well,
with the exception of the <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> filename not
requiring a wildcard &#8220;*&#8221; character, as noted above.</p>
<p>Since dumps are normally written during a <a class="reference internal" href="run.html"><span class="doc">run</span></a> or <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>, the simulation has to be ready to run
before this command can be used. Similarly, if the dump requires
information from a compute, fix, or variable, the information needs to
have been calculated for the current timestep (e.g. by a prior run),
else LAMMPS will generate an error message.</p>
<p>For example, it is not possible to dump per-atom energy with this
command before a run has been performed, since no energies and forces
have yet been calculated. See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> doc page
sectinn on Variable Accuracy for more information on this topic.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="dump.html"><span class="doc">dump</span></a>, <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a>,
<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a></p>
</div>
<div class="section" id="default">
<h2>Default</h2>
<p>The defaults are listed on the doc pages for the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and
<a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> and <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a>
commands.</p>
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