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<li>compute displace/atom command</li>
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<div class="section" id="compute-displace-atom-command">
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<span id="index-0"></span><h1>compute displace/atom command<a class="headerlink" href="#compute-displace-atom-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>compute ID group-ID displace/atom
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
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<li>displace/atom = style name of this compute command</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>compute 1 all displace/atom
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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>Define a computation that calculates the current displacement of each
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atom in the group from its original coordinates, including all effects
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due to atoms passing thru periodic boundaries.</p>
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<p>A vector of four quantites per atom is calculated by this compute.
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The first 3 elements of the vector are the dx,dy,dz displacements.
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The 4th component is the total displacement, i.e. sqrt(dx*dx + dy*dy +
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dz*dz).</p>
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<p>The displacement of an atom is from its original position at the time
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the compute command was issued. The value of the displacement will be
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0.0 for atoms not in the specified compute group.</p>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p class="last">Initial coordinates are stored in “unwrapped” form, by using the
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image flags associated with each atom. See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of “unwrapped” coordinates.
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See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
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discussion of image flags and how they are set for each atom. You can
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reset the image flags (e.g. to 0) before invoking this compute by
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using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
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</div>
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<div class="admonition note">
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<p class="first admonition-title">Note</p>
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<p class="last">If you want the quantities calculated by this compute to be
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continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>, then
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you should use the same ID for this compute, as in the original run.
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This is so that the fix this compute creates to store per-atom
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quantities will also have the same ID, and thus be initialized
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correctly with time=0 atom coordinates from the restart file.</p>
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</div>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a per-atom array with 4 columns, which can be
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accessed by indices 1-4 by any command that uses per-atom values from
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a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The per-atom array values will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
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</div>
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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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<blockquote>
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<div>none</div></blockquote>
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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="compute_msd.html"><em>compute msd</em></a>, <a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a></p>
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<p><strong>Default:</strong> none</p>
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