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<title>pair_style nb3b/harmonic command — LAMMPS documentation</title>
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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_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</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_howto.html">6. How-to discussions</a></li>
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<li>pair_style nb3b/harmonic command</li>
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<div class="section" id="pair-style-nb3b-harmonic-command">
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<span id="index-0"></span><h1>pair_style nb3b/harmonic command<a class="headerlink" href="#pair-style-nb3b-harmonic-command" title="Permalink to this headline">¶</a></h1>
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</div>
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<div class="section" id="pair-style-nb3b-harmonic-omp-command">
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<h1>pair_style nb3b/harmonic/omp command<a class="headerlink" href="#pair-style-nb3b-harmonic-omp-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>pair_style nb3b/harmonic
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</pre></div>
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</div>
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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>pair_style nb3b/harmonic
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pair_coeff * * MgOH.nb3bharmonic Mg 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>This pair style computes a nonbonded 3-body harmonic potential for the
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energy E of a system of atoms as</p>
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<img alt="_images/pair_nb3b_harmonic.jpg" class="align-center" src="_images/pair_nb3b_harmonic.jpg" />
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<p>where <em>theta_0</em> is the equilibrium value of the angle and <em>K</em> is a
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prefactor. Note that the usual 1/2 factor is included in <em>K</em>. The form
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of the potential is identical to that used in angle_style <em>harmonic</em>,
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but in this case, the atoms do not need to be explicitly bonded.</p>
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<p>Only a single pair_coeff command is used with this style which
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specifies a potential file with parameters for specified elements.
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These are mapped to LAMMPS atom types by specifying N additional
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arguments after the filename in the pair_coeff command, where N is the
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number of LAMMPS atom types:</p>
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<ul class="simple">
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<li>filename</li>
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<li>N element names = mapping of elements to atom types</li>
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</ul>
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<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
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to specify the path for the potential file.</p>
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<p>As an example, imagine a file SiC.nb3b.harmonic has potential values
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for Si and C. If your LAMMPS simulation has 4 atoms types and you
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want the 1st 3 to be Si, and the 4th to be C, you would use the
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following pair_coeff command:</p>
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<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.nb3b.harmonic Si Si Si C
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</pre></div>
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</div>
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<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
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The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
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element in the potential file. The final C argument maps LAMMPS atom
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type 4 to the C element in the potential file. If a mapping value is
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specified as NULL, the mapping is not performed. This can be used
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when the potential is used as part of the <em>hybrid</em> pair style. The
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NULL values are placeholders for atom types that will be used with
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other potentials. An example of a pair_coeff command for use with the
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<em>hybrid</em> pair style is:</p>
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<p>pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H</p>
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<p>Three-body nonbonded harmonic files in the <em>potentials</em> directory of
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the LAMMPS distribution have a ”.nb3b.harmonic” suffix. Lines that
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are not blank or comments (starting with #) define parameters for a
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triplet of elements.</p>
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<p>Each entry has six arguments. The first three are atom types as
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referenced in the LAMMPS input file. The first argument specifies the
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central atom. The fourth argument indicates the <em>K</em> parameter. The
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fifth argument indicates <em>theta_0</em>. The sixth argument indicates a
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separation cutoff in Angstroms.</p>
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<p>For a given entry, if the second and third arguments are identical,
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then the entry is for a cutoff for the distance between types 1 and 2
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(values for <em>K</em> and <em>theta_0</em> are irrelevant in this case).</p>
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<p>For a given entry, if the first three arguments are all different,
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then the entry is for the <em>K</em> and <em>theta_0</em> parameters (the cutoff in
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this case is irrelevant).</p>
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<p>It is <em>not</em> required that the potential file contain entries for all
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of the elements listed in the pair_coeff command. It can also contain
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entries for additional elements not being used in a particular
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simulation; LAMMPS ignores those entries.</p>
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<hr class="docutils" />
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<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.</p>
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<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
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KOKKOS, USER-OMP and OPT packages, respectively. They are only
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enabled if LAMMPS was built with those packages. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
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<p>You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
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use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
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<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
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more instructions on how to use the accelerated styles effectively.</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>This pair style can only be used if LAMMPS was built with the MANYBODY
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package (which it is by default). See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</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="pair_coeff.html"><em>pair_coeff</em></a></p>
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<p><strong>Default:</strong> none</p>
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