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lammps/doc/html/third_order.html
Barak Hirshberg edca6eb4db this is a lost cause
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
<li class="toctree-l2"><a class="reference internal" href="temper_grem.html">temper/grem command</a></li>
<li class="toctree-l2"><a class="reference internal" href="temper_npt.html">temper/npt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">third_order command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="third-order-command">
<span id="index-1"></span><span id="index-0"></span><h1>third_order command<a class="headerlink" href="#third-order-command" title="Link to this heading"></a></h1>
<p>Accelerator Variant: third_order/kk</p>
<section id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">third_order</span><span class="w"> </span><span class="n">group</span><span class="o">-</span><span class="n">ID</span><span class="w"> </span><span class="n">style</span><span class="w"> </span><span class="n">delta</span><span class="w"> </span><span class="n">args</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">value</span><span class="w"> </span><span class="n">...</span>
</pre></div>
</div>
<ul>
<li><p>group-ID = ID of group of atoms to displace</p></li>
<li><p>style = <em>regular</em> or <em>eskm</em></p></li>
<li><p>delta = finite different displacement length (distance units)</p></li>
<li><p>one or more keyword/arg pairs may be appended</p>
<pre class="literal-block">keyword = <em>file</em> or <em>binary</em>
<em>file</em> name = name of output file for the third order tensor
<em>binary</em> arg = <em>yes</em> or <em>no</em> or <em>gzip</em></pre>
</li>
</ul>
</section>
<section id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">third_order</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">regular</span><span class="w"> </span><span class="m">0.000001</span>
<span class="k">third_order</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">eskm</span><span class="w"> </span><span class="m">0.000001</span>
<span class="k">third_order</span><span class="w"> </span><span class="m">3</span><span class="w"> </span><span class="n">regular</span><span class="w"> </span><span class="m">0.00004</span><span class="w"> </span><span class="n">file</span><span class="w"> </span><span class="n">third_order.dat</span>
<span class="k">third_order</span><span class="w"> </span><span class="m">5</span><span class="w"> </span><span class="n">eskm</span><span class="w"> </span><span class="m">0.00000001</span><span class="w"> </span><span class="n">file</span><span class="w"> </span><span class="n">third_order.dat</span><span class="w"> </span><span class="n">binary</span><span class="w"> </span><span class="n">yes</span>
</pre></div>
</div>
</section>
<section id="description">
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
<p>Calculate the third order force constant tensor by finite difference of the selected group,</p>
<div class="math notranslate nohighlight">
\[\Phi^{\alpha\beta\gamma}_{ijk} = \frac{\partial^3 U}{\partial x_{i,\alpha} \partial x_{j,\beta} \partial x_{k, \gamma}}\]</div>
<p>where Phi is the third order force constant tensor.</p>
<p>The output of the command is the tensor, three elements at a time. The
three elements correspond to the three gamma elements for a specific i/alpha/j/beta/k.
The initial five numbers are i, alpha, j, beta, and k respectively.</p>
<p>If the style eskm is selected, the tensor will be using energy units of 10 J/mol.
These units conform to eskm style from the dynamical_matrix command, which
will simplify operations using dynamical matrices with third order tensors.</p>
<hr class="docutils" />
<p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed on the <a class="reference internal" href="Speed_packages.html"><span class="doc">Accelerator packages</span></a>
page. The accelerated styles take the same arguments and should
produce the same results, except for round-off and precision issues.</p>
<p>These accelerated styles are part of the GPU, INTEL, KOKKOS,
OPENMP, and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page for more info.</p>
<p>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <a class="reference internal" href="Run_options.html"><span class="doc">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can use the
<a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
<p>See the <a class="reference internal" href="Speed_packages.html"><span class="doc">Accelerator packages</span></a> page for more
instructions on how to use the accelerated styles effectively.</p>
</section>
<hr class="docutils" />
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<p>The command collects a 9 times the number of atoms in the group on every single MPI rank,
so the memory requirements can be very significant for large systems.</p>
<p>This command is part of the PHONON package. It is only enabled if
LAMMPS was built with that package. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page for more info.</p>
</section>
<section id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
<p><a class="reference internal" href="fix_phonon.html"><span class="doc">fix phonon</span></a> <a class="reference internal" href="dynamical_matrix.html"><span class="doc">dynamical_matrix</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<p>The default settings are file = “third_order.dat”, binary = no</p>
</section>
</section>
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