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<title>pair_style zbl command — LAMMPS 15 May 2015 version documentation</title>
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<li>pair_style zbl command</li>
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<div class="section" id="pair-style-zbl-command">
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<span id="index-0"></span><h1>pair_style zbl command<a class="headerlink" href="#pair-style-zbl-command" title="Permalink to this headline">¶</a></h1>
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</div>
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<div class="section" id="pair-style-zbl-gpu-command">
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<h1>pair_style zbl/gpu command<a class="headerlink" href="#pair-style-zbl-gpu-command" title="Permalink to this headline">¶</a></h1>
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</div>
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<div class="section" id="pair-style-zbl-omp-command">
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<h1>pair_style zbl/omp command<a class="headerlink" href="#pair-style-zbl-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 zbl inner outer
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</pre></div>
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</div>
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<ul class="simple">
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<li>inner = distance where switching function begins</li>
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<li>outer = global cutoff for ZBL interaction</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>pair_style zbl 3.0 4.0
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pair_coeff * * 73.0
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pair_coeff 1 1 14.0
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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>Style <em>zbl</em> computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear
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repulsion for describing high-energy collisions between atoms.
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<a class="reference internal" href="#ziegler"><span>(Ziegler)</span></a>. It includes an additional switching function
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that ramps the energy, force, and curvature smoothly to zero
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between an inner and outer cutoff. The potential
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energy due to a pair of atoms at a distance r_ij is given by:</p>
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<img alt="_images/pair_zbl.jpg" class="align-center" src="_images/pair_zbl.jpg" />
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<p>where e is the electron charge, epsilon_0 is the electrical
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permittivity of vacuum, and Z_i and Z_j are the nuclear charges of the
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two atoms. The switching function S(r) is identical to that used by
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<a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a>. Here, the inner and outer
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cutoff are the same for all pairs of atom types.</p>
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<p>The following coefficient must be defined for each pair of atom types
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via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
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or in the LAMMPS data file. Z can not be specified for two different
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atoms types. Therefore the lists of atom types I and atom types J
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must match.</p>
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<ul class="simple">
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<li>Z (multiples of proton charge, e.g. 13.0 for aluminum)</li>
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</ul>
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<p>Although Z must be defined for all atom type pairs I,J, it is only
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stored for individual atom types, i.e. when I = J. Z is normally equal
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to the atomic number of the atom type.</p>
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<div class="admonition warning">
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<p class="first admonition-title">Warning</p>
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<p class="last">The numerical values of the exponential decay
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constants in the screening function depend on the unit of distance. In
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the above equation they are given for units of angstroms. LAMMPS will
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automatically convert these values to the distance unit of the
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specified LAMMPS <a class="reference internal" href="units.html"><em>units</em></a> setting. The values of Z should
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always be given as multiples of a proton’s charge, e.g. 29.0 for
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copper.</p>
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</div>
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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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<hr class="docutils" />
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<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
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<p>Mixing is not relevant for this pair style, since as explained above,
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Z values are stored on a per-type basis, and both Zi and Zj are used
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explicitly in the ZBL formula.</p>
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<p>The ZBL pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
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shift option, since the ZBL interaction is already smoothed to 0.0 at
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the cutoff.</p>
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<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
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this pair style.</p>
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<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
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tail option for adding long-range tail corrections to energy and
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pressure, since there are no corrections for a potential that goes to
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0.0 at the cutoff.</p>
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<p>This pair style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands must be
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specified in an input script that reads a restart file.</p>
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<p>This pair style can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command. It does not support the
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<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</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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<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="pair_coeff.html"><em>pair_coeff</em></a></p>
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<p><strong>Default:</strong> none</p>
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<hr class="docutils" />
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<p id="ziegler"><strong>(Ziegler)</strong> J.F. Ziegler, J. P. Biersack and U. Littmark, “The
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Stopping and Range of Ions in Matter,” Volume 1, Pergamon, 1985.</p>
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