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<div class="section" id="write-dump-command">
<span id="index-0"></span><h1>write_dump command<a class="headerlink" href="#write-dump-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>write_dump group-ID style file dump-args modify dump_modify-args
</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"><em>dump styles</em></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"><em>dump style</em></a></li>
<li>modify = all args after this keyword are passed to <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> (optional)</li>
<li>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> (optional)</li>
</ul>
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<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>write_dump all atom dump.atom
write_dump subgroup atom dump.run.bin
write_dump all custom dump.myforce.* id type x y vx fx
write_dump flow custom dump.%.myforce id type c_myF[3] v_ke modify sort id
write_dump all xyz system.xyz modify sort id elements O H
write_dump all image snap*.jpg type type size 960 960 modify backcolor white
write_dump all image snap*.jpg element element &amp;
bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600 &amp;
modify backcolor white element C C O H N C C C O H H S O H
</pre></div>
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<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></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"><em>dump</em></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"><em>dump</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></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"><em>dump_modify</em></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"><em>dump</em></a> commmand, they will operate
in the same fashion to create the new filename(s). Normally, <a class="reference internal" href="dump_image.html"><em>dump image</em></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<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<p>All restrictions for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands apply to this command as well,
with the exception of the <a class="reference internal" href="dump_image.html"><em>dump image</em></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"><em>run</em></a> or <a class="reference internal" href="minimize.html"><em>energy minimization</em></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"><em>variable</em></a> doc page
sectinn on Variable Accuracy for more information on this topic.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>,
<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></p>
</div>
<div class="section" id="default">
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline"></a></h2>
<p>The defaults are listed on the doc pages for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
<a class="reference internal" href="dump_image.html"><em>dump image</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>
commands.</p>
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