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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li>write_dump command</li>
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<div class="section" id="write-dump-command">
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<span id="index-0"></span><h1>write_dump command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<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>
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</pre></div>
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</div>
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<ul class="simple">
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<li>group-ID = ID of the group of atoms to be dumped</li>
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<li>style = any of the supported <a class="reference internal" href="dump.html"><span class="doc">dump styles</span></a></li>
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<li>file = name of file to write dump info to</li>
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<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>
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<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>
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<li>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> (optional)</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples</h2>
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<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>
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<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>
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<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>
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<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>
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<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>
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<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>
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<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">&</span>
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<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">&</span>
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<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>
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description</h2>
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<p>Dump a single snapshot of atom quantities to one or more files for the
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current state of the system. This is a one-time immediate operation,
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in contrast to the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> command which will will set up a
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dump style to write out snapshots periodically during a running
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simulation.</p>
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<p>The syntax for this command is mostly identical to that of the
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<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
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they were concatenated together, with the following exceptions: There
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is no need for a dump ID or dump frequency and the keyword <em>modify</em> is
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added. The latter is so that the full range of
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<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> options can be specified for the single
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snapshot, just as they can be for multiple snapshots. The <em>modify</em>
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keyword separates the arguments that would normally be passed to the
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<em>dump</em> command from those that would be given the <em>dump_modify</em>. Both
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support optional arguments and thus LAMMPS needs to be able to cleanly
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separate the two sets of args.</p>
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<p>Note that if the specified filename uses wildcard characters “*” or
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“%”, as supported by the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> commmand, they will operate
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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 “*” character
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for the timestep. That is not the case for the write_dump command; no
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wildcard “*” character is necessary.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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<p>All restrictions for the <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> and
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<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> commands apply to this command as well,
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with the exception of the <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a> filename not
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requiring a wildcard “*” character, as noted above.</p>
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<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
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before this command can be used. Similarly, if the dump requires
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information from a compute, fix, or variable, the information needs to
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have been calculated for the current timestep (e.g. by a prior run),
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else LAMMPS will generate an error message.</p>
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<p>For example, it is not possible to dump per-atom energy with this
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command before a run has been performed, since no energies and forces
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have yet been calculated. See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> doc page
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sectinn on Variable Accuracy for more information on this topic.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands</h2>
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<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>,
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<a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a></p>
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</div>
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<div class="section" id="default">
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<h2>Default</h2>
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<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
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<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>
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commands.</p>
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