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<title>write_dump command — LAMMPS 15 May 2015 version documentation</title>
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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<a class="headerlink" href="#write-dump-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>write_dump group-ID style file dump-args modify dump_modify-args
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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"><em>dump styles</em></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"><em>dump style</em></a></li>
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<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>
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<li>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></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<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>write_dump all atom dump.atom
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write_dump subgroup atom dump.run.bin
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write_dump all custom dump.myforce.* id type x y vx fx
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write_dump flow custom dump.%.myforce id type c_myF[3] v_ke modify sort id
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write_dump all xyz system.xyz modify sort id elements O H
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write_dump all image snap*.jpg type type size 960 960 modify backcolor white
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write_dump all image snap*.jpg element element &
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bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600 &
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modify backcolor white element C C O H N C C C O H H S O H
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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<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></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"><em>dump</em></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"><em>dump</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></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"><em>dump_modify</em></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"><em>dump</em></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"><em>dump image</em></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<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<p>All restrictions for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
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<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></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"><em>dump image</em></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"><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
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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"><em>variable</em></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<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<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>,
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<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></p>
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</div>
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<div class="section" id="default">
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<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
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<p>The defaults are listed on the doc pages for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
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<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>
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commands.</p>
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