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<title>pair_style morse command — LAMMPS documentation</title>
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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_errors.html">12. Errors</a></li>
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<li>pair_style morse command</li>
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<div class="section" id="pair-style-morse-command">
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<span id="index-0"></span><h1>pair_style morse command</h1>
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</div>
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<div class="section" id="pair-style-morse-cuda-command">
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<h1>pair_style morse/cuda command</h1>
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</div>
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<div class="section" id="pair-style-morse-gpu-command">
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<h1>pair_style morse/gpu command</h1>
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</div>
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<div class="section" id="pair-style-morse-omp-command">
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<h1>pair_style morse/omp command</h1>
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</div>
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<div class="section" id="pair-style-morse-opt-command">
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<h1>pair_style morse/opt command</h1>
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</div>
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<div class="section" id="pair-style-morse-smooth-linear-command">
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<h1>pair_style morse/smooth/linear command</h1>
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</div>
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<div class="section" id="pair-style-morse-smooth-linear-omp-command">
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<h1>pair_style morse/smooth/linear/omp command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">morse</span> <span class="n">cutoff</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>cutoff = global cutoff for Morse interactions (distance units)</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</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">morse</span> <span class="mf">2.5</span>
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<span class="n">pair_style</span> <span class="n">morse</span><span class="o">/</span><span class="n">smooth</span><span class="o">/</span><span class="n">linear</span> <span class="mf">2.5</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">100.0</span> <span class="mf">2.0</span> <span class="mf">1.5</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">100.0</span> <span class="mf">2.0</span> <span class="mf">1.5</span> <span class="mf">3.0</span>
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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</h2>
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<p>Style <em>morse</em> computes pairwise interactions with the formula</p>
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<img alt="_images/pair_morse.jpg" class="align-center" src="_images/pair_morse.jpg" />
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<p>Rc is the cutoff.</p>
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<p>The following coefficients must be defined for each pair of atoms
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types via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the examples
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above, or in the data file or restart files read by the
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<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
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commands:</p>
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<ul class="simple">
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<li>D0 (energy units)</li>
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<li>alpha (1/distance units)</li>
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<li>r0 (distance units)</li>
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<li>cutoff (distance units)</li>
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<li>The last coefficient is optional. If not specified, the global morse</li>
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<li>cutoff is used.</li>
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</ul>
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<hr class="docutils" />
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<p>The <em>smooth/linear</em> variant is similar to the lj/smooth/linear variant
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in that it adds to the potential a shift and a linear term to make both
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the potential energy and force go to zero at the cut-off:</p>
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<img alt="_images/pair_morse_smooth_linear.jpg" class="align-center" src="_images/pair_morse_smooth_linear.jpg" />
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<p>The syntax of the pair_style and pair_coeff commands are the same for
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the <em>morse</em> and <em>morse/smooth/linear</em> styles.</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"><span class="doc">Section_accelerate</span></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 class="std std-ref">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 class="std std-ref">-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"><span class="doc">suffix</span></a> command in your input script.</p>
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<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></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>None of these pair styles support mixing. Thus, coefficients for all
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I,J pairs must be specified explicitly.</p>
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<p>All of these pair styles support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
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shift option for the energy of the pair interaction.</p>
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<p>The <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table options is not relevant for
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the Morse pair styles.</p>
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<p>None of these pair styles support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
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tail option for adding long-range tail corrections to energy and
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pressure.</p>
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<p>All of these pair styles write their information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.</p>
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<p>These pair styles can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. They do 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</h2>
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<p>The <em>morse/smooth/linear</em> pair style is only enabled if LAMMPS was
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built with the USER-MISC package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands</h2>
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<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
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<p><strong>Default:</strong> none</p>
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