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<li>pair_style coul/cut command</li>
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<div class="section" id="pair-style-coul-cut-command">
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<span id="index-0"></span><h1>pair_style coul/cut command</h1>
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</div>
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<div class="section" id="pair-style-coul-cut-gpu-command">
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<h1>pair_style coul/cut/gpu command</h1>
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</div>
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<div class="section" id="pair-style-coul-cut-kk-command">
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<h1>pair_style coul/cut/kk command</h1>
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</div>
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<div class="section" id="pair-style-coul-cut-omp-command">
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<h1>pair_style coul/cut/omp command</h1>
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</div>
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<div class="section" id="pair-style-coul-debye-command">
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<h1>pair_style coul/debye command</h1>
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</div>
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<div class="section" id="pair-style-coul-debye-gpu-command">
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<h1>pair_style coul/debye/gpu command</h1>
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</div>
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<div class="section" id="pair-style-coul-debye-kk-command">
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<h1>pair_style coul/debye/kk command</h1>
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</div>
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<div class="section" id="pair-style-coul-debye-omp-command">
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<h1>pair_style coul/debye/omp command</h1>
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</div>
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<div class="section" id="pair-style-coul-dsf-command">
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<h1>pair_style coul/dsf command</h1>
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</div>
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<div class="section" id="pair-style-coul-dsf-gpu-command">
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<h1>pair_style coul/dsf/gpu command</h1>
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</div>
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<div class="section" id="pair-style-coul-dsf-kk-command">
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<h1>pair_style coul/dsf/kk command</h1>
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</div>
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<div class="section" id="pair-style-coul-dsf-omp-command">
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<h1>pair_style coul/dsf/omp command</h1>
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</div>
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<div class="section" id="pair-style-coul-long-command">
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<h1>pair_style coul/long command</h1>
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</div>
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<div class="section" id="pair-style-coul-long-cs-command">
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<h1>pair_style coul/long/cs command</h1>
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</div>
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<div class="section" id="pair-style-coul-long-omp-command">
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<h1>pair_style coul/long/omp command</h1>
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</div>
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<div class="section" id="pair-style-coul-long-gpu-command">
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<h1>pair_style coul/long/gpu command</h1>
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</div>
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<div class="section" id="pair-style-coul-long-kk-command">
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<h1>pair_style coul/long/kk command</h1>
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</div>
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<div class="section" id="pair-style-coul-msm-command">
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<h1>pair_style coul/msm command</h1>
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</div>
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<div class="section" id="pair-style-coul-msm-omp-command">
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<h1>pair_style coul/msm/omp command</h1>
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</div>
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<div class="section" id="pair-style-coul-streitz-command">
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<h1>pair_style coul/streitz command</h1>
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</div>
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<div class="section" id="pair-style-coul-wolf-command">
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<h1>pair_style coul/wolf command</h1>
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</div>
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<div class="section" id="pair-style-coul-wolf-kk-command">
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<h1>pair_style coul/wolf/kk command</h1>
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</div>
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<div class="section" id="pair-style-coul-wolf-omp-command">
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<h1>pair_style coul/wolf/omp command</h1>
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</div>
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<div class="section" id="pair-style-tip4p-cut-command">
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<h1>pair_style tip4p/cut command</h1>
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</div>
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<div class="section" id="pair-style-tip4p-long-command">
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<h1>pair_style tip4p/long command</h1>
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</div>
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<div class="section" id="pair-style-tip4p-cut-omp-command">
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<h1>pair_style tip4p/cut/omp command</h1>
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</div>
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<div class="section" id="pair-style-tip4p-long-omp-command">
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<h1>pair_style tip4p/long/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">coul</span><span class="o">/</span><span class="n">cut</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">debye</span> <span class="n">kappa</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">dsf</span> <span class="n">alpha</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">long</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">cs</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">gpu</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">wolf</span> <span class="n">alpha</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span> <span class="n">cutoff</span> <span class="n">keyword</span> <span class="n">alpha</span>
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<span class="n">pair_style</span> <span class="n">tip4p</span><span class="o">/</span><span class="n">cut</span> <span class="n">otype</span> <span class="n">htype</span> <span class="n">btype</span> <span class="n">atype</span> <span class="n">qdist</span> <span class="n">cutoff</span>
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<span class="n">pair_style</span> <span class="n">tip4p</span><span class="o">/</span><span class="n">long</span> <span class="n">otype</span> <span class="n">htype</span> <span class="n">btype</span> <span class="n">atype</span> <span class="n">qdist</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 Coulombic interactions</li>
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<li>kappa = Debye length (inverse distance units)</li>
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<li>alpha = damping parameter (inverse 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">coul</span><span class="o">/</span><span class="n">cut</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>
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<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">2</span> <span class="mf">3.5</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">debye</span> <span class="mf">1.4</span> <span class="mf">3.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span>
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<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">2</span> <span class="mf">3.5</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">dsf</span> <span class="mf">0.05</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">long</span> <span class="mf">10.0</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">cs</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">msm</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">wolf</span> <span class="mf">0.2</span> <span class="mf">9.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span> <span class="mf">12.0</span> <span class="n">ewald</span>
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<span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span> <span class="mf">12.0</span> <span class="n">wolf</span> <span class="mf">0.30</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="n">AlO</span><span class="o">.</span><span class="n">streitz</span> <span class="n">Al</span> <span class="n">O</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">tip4p</span><span class="o">/</span><span class="n">cut</span> <span class="mi">1</span> <span class="mi">2</span> <span class="mi">7</span> <span class="mi">8</span> <span class="mf">0.15</span> <span class="mf">12.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">tip4p</span><span class="o">/</span><span class="n">long</span> <span class="mi">1</span> <span class="mi">2</span> <span class="mi">7</span> <span class="mi">8</span> <span class="mf">0.15</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</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>The <em>coul/cut</em> style computes the standard Coulombic interaction
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potential given by</p>
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<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
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<p>where C is an energy-conversion constant, Qi and Qj are the charges on
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the 2 atoms, and epsilon is the dielectric constant which can be set
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by the <a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a> command. The cutoff Rc truncates
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the interaction distance.</p>
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<hr class="docutils" />
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<p>Style <em>coul/debye</em> adds an additional exp() damping factor to the
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Coulombic term, given by</p>
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<img alt="_images/pair_debye.jpg" class="align-center" src="_images/pair_debye.jpg" />
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<p>where kappa is the Debye length. This potential is another way to
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mimic the screening effect of a polar solvent.</p>
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<hr class="docutils" />
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<p>Style <em>coul/dsf</em> computes Coulombic interactions via the damped
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shifted force model described in <a class="reference internal" href="pair_lj.html#fennell"><span class="std std-ref">Fennell</span></a>, given by:</p>
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<img alt="_images/pair_coul_dsf.jpg" class="align-center" src="_images/pair_coul_dsf.jpg" />
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<p>where <em>alpha</em> is the damping parameter and erfc() is the
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complementary error-function. The potential corrects issues in the
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Wolf model (described below) to provide consistent forces and energies
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(the Wolf potential is not differentiable at the cutoff) and smooth
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decay to zero.</p>
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<hr class="docutils" />
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<p>Style <em>coul/wolf</em> computes Coulombic interactions via the Wolf
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summation method, described in <a class="reference internal" href="pair_smtbq.html#wolf"><span class="std std-ref">Wolf</span></a>, given by:</p>
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<img alt="_images/pair_coul_wolf.jpg" class="align-center" src="_images/pair_coul_wolf.jpg" />
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<p>where <em>alpha</em> is the damping parameter, and erc() and erfc() are
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error-fuction and complementary error-function terms. This potential
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is essentially a short-range, spherically-truncated,
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charge-neutralized, shifted, pairwise <em>1/r</em> summation. With a
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manipulation of adding and substracting a self term (for i = j) to the
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first and second term on the right-hand-side, respectively, and a
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small enough <em>alpha</em> damping parameter, the second term shrinks and
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the potential becomes a rapidly-converging real-space summation. With
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a long enough cutoff and small enough alpha parameter, the energy and
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forces calcluated by the Wolf summation method approach those of the
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Ewald sum. So it is a means of getting effective long-range
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interactions with a short-range potential.</p>
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<hr class="docutils" />
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<p>Style <em>coul/streitz</em> is the Coulomb pair interaction defined as part
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of the Streitz-Mintmire potential, as described in <a class="reference internal" href="#streitz"><span class="std std-ref">this paper</span></a>, in which charge distribution about an atom is modeled
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as a Slater 1<em>s</em> orbital. More details can be found in the referenced
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paper. To fully reproduce the published Streitz-Mintmire potential,
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which is a variable charge potential, style <em>coul/streitz</em> must be
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used with <a class="reference internal" href="pair_eam.html"><span class="doc">pair_style eam/alloy</span></a> (or some other
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short-range potential that has been parameterized appropriately) via
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the <a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style hybrid/overlay</span></a> command. Likewise,
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charge equilibration must be performed via the <a class="reference internal" href="fix_qeq.html"><span class="doc">fix qeq/slater</span></a> command. For example:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">hybrid</span><span class="o">/</span><span class="n">overlay</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span> <span class="mf">12.0</span> <span class="n">wolf</span> <span class="mf">0.31</span> <span class="n">eam</span><span class="o">/</span><span class="n">alloy</span>
|
|
<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span> <span class="n">AlO</span><span class="o">.</span><span class="n">streitz</span> <span class="n">Al</span> <span class="n">O</span>
|
|
<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="n">eam</span><span class="o">/</span><span class="n">alloy</span> <span class="n">AlO</span><span class="o">.</span><span class="n">eam</span><span class="o">.</span><span class="n">alloy</span> <span class="n">Al</span> <span class="n">O</span>
|
|
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">qeq</span><span class="o">/</span><span class="n">slater</span> <span class="mi">1</span> <span class="mf">12.0</span> <span class="mf">1.0e-6</span> <span class="mi">100</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The keyword <em>wolf</em> in the coul/streitz command denotes computing
|
|
Coulombic interactions via Wolf summation. An additional damping
|
|
parameter is required for the Wolf summation, as described for the
|
|
coul/wolf potential above. Alternatively, Coulombic interactions can
|
|
be computed via an Ewald summation. For example:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">hybrid</span><span class="o">/</span><span class="n">overlay</span> <span class="n">coul</span><span class="o">/</span><span class="n">streitz</span> <span class="mf">12.0</span> <span class="n">ewald</span> <span class="n">eam</span><span class="o">/</span><span class="n">alloy</span>
|
|
<span class="n">kspace_style</span> <span class="n">ewald</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">6</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Keyword <em>ewald</em> does not need a damping parameter, but a
|
|
<a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> must be defined, which can be style
|
|
<em>ewald</em> or <em>pppm</em>. The Ewald method was used in Streitz and
|
|
Mintmire’s original paper, but a Wolf summation offers a speed-up in
|
|
some cases.</p>
|
|
<p>For the fix qeq/slater command, the <em>qfile</em> can be a filename that
|
|
contains QEq parameters as discussed on the <a class="reference internal" href="fix_qeq.html"><span class="doc">fix qeq</span></a>
|
|
command doc page. Alternatively <em>qfile</em> can be replaced by
|
|
“coul/streitz”, in which case the fix will extract QEq parameters from
|
|
the coul/streitz pair style itself.</p>
|
|
<p>See the examples/strietz directory for an example input script that
|
|
uses the Streitz-Mintmire potential. The potentials directory has the
|
|
AlO.eam.alloy and AlO.streitz potential files used by the example.</p>
|
|
<p>Note that the Streiz-Mintmire potential is generally used for oxides,
|
|
but there is no conceptual problem with extending it to nitrides and
|
|
carbides (such as SiC, TiN). Pair coul/strietz used by itself or with
|
|
any other pair style such as EAM, MEAM, Tersoff, or LJ in
|
|
hybrid/overlay mode. To do this, you would need to provide a
|
|
Streitz-Mintmire parameterizaion for the material being modeled.</p>
|
|
<hr class="docutils" />
|
|
<p>Styles <em>coul/long</em> and <em>coul/msm</em> compute the same Coulombic
|
|
interactions as style <em>coul/cut</em> except that an additional damping
|
|
factor is applied so it can be used in conjunction with the
|
|
<a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command and its <em>ewald</em> or <em>pppm</em>
|
|
option. The Coulombic cutoff specified for this style means that
|
|
pairwise interactions within this distance are computed directly;
|
|
interactions outside that distance are computed in reciprocal space.</p>
|
|
<p>Style <em>coul/long/cs</em> is identical to <em>coul/long</em> except that a term is
|
|
added for the <a class="reference internal" href="Section_howto.html#howto-25"><span class="std std-ref">core/shell model</span></a> to allow
|
|
charges on core and shell particles to be separated by r = 0.0.</p>
|
|
<p>Styles <em>tip4p/cut</em> and <em>tip4p/long</em> implement the coulomb part of
|
|
the TIP4P water model of <a class="reference internal" href="pair_lj.html#jorgensen"><span class="std std-ref">(Jorgensen)</span></a>, which introduces
|
|
a massless site located a short distance away from the oxygen atom
|
|
along the bisector of the HOH angle. The atomic types of the oxygen and
|
|
hydrogen atoms, the bond and angle types for OH and HOH interactions,
|
|
and the distance to the massless charge site are specified as
|
|
pair_style arguments. Style <em>tip4p/cut</em> uses a global cutoff for
|
|
Coulomb interactions; style <em>tip4p/long</em> is for use with a long-range
|
|
Coulombic solver (Ewald or PPPM).</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">For each TIP4P water molecule in your system, the atom IDs for
|
|
the O and 2 H atoms must be consecutive, with the O atom first. This
|
|
is to enable LAMMPS to “find” the 2 H atoms associated with each O
|
|
atom. For example, if the atom ID of an O atom in a TIP4P water
|
|
molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
|
|
</div>
|
|
<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span class="std std-ref">howto section</span></a> for more
|
|
information on how to use the TIP4P pair styles and lists of
|
|
parameters to set. Note that the neighobr list cutoff for Coulomb
|
|
interactions is effectively extended by a distance 2*qdist when using
|
|
the TIP4P pair style, to account for the offset distance of the
|
|
fictitious charges on O atoms in water molecules. Thus it is
|
|
typically best in an efficiency sense to use a LJ cutoff >= Coulomb
|
|
cutoff + 2*qdist, to shrink the size of the neighbor list. This leads
|
|
to slightly larger cost for the long-range calculation, so you can
|
|
test the trade-off for your model.</p>
|
|
<hr class="docutils" />
|
|
<p>Note that these potentials are designed to be combined with other pair
|
|
potentials via the <a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style hybrid/overlay</span></a>
|
|
command. This is because they have no repulsive core. Hence if they
|
|
are used by themselves, there will be no repulsion to keep two
|
|
oppositely charged particles from moving arbitrarily close to each
|
|
other.</p>
|
|
<p>The following coefficients must be defined for each pair of atoms
|
|
types via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the examples
|
|
above, or in the data file or restart files read by the
|
|
<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>
|
|
commands, or by mixing as described below:</p>
|
|
<ul class="simple">
|
|
<li>cutoff (distance units)</li>
|
|
</ul>
|
|
<p>For <em>coul/cut</em> and <em>coul/debye</em>, the cutoff coefficient is optional.
|
|
If it is not used (as in some of the examples above), the default
|
|
global value specified in the pair_style command is used.</p>
|
|
<p>For <em>coul/long</em> and <em>coul/msm</em> no cutoff can be specified for an
|
|
individual I,J type pair via the pair_coeff command. All type pairs
|
|
use the same global Coulombic cutoff specified in the pair_style
|
|
command.</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 in <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a>
|
|
of the manual. 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, USER-INTEL, KOKKOS,
|
|
USER-OMP and OPT packages, respectively. They are only 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>
|
|
<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="Section_start.html#start-7"><span class="std std-ref">-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 <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual for
|
|
more instructions on how to use the accelerated styles effectively.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
|
|
<p>For atom type pairs I,J and I != J, the cutoff distance for the
|
|
<em>coul/cut</em> style can be mixed. The default mix value is <em>geometric</em>.
|
|
See the “pair_modify” command for details.</p>
|
|
<p>The <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift option is not relevant
|
|
for these pair styles.</p>
|
|
<p>The <em>coul/long</em> style supports the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
|
table option for tabulation of the short-range portion of the
|
|
long-range Coulombic interaction.</p>
|
|
<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
|
tail option for adding long-range tail corrections to energy and
|
|
pressure.</p>
|
|
<p>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
|
|
to be specified in an input script that reads a restart file.</p>
|
|
<p>This pair style can only be used via the <em>pair</em> keyword of the
|
|
<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. It does not support the
|
|
<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>The <em>coul/long</em>, <em>coul/msm</em> and <em>tip4p/long</em> styles are part of the
|
|
KSPACE package. The <em>coul/long/cs</em> style is part of the CORESHELL
|
|
package. They are only enabled if LAMMPS was built with that package
|
|
(which it is by default). 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>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>, <a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style, hybrid/overlay</span></a>, <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
<hr class="docutils" />
|
|
<p id="wolf"><strong>(Wolf)</strong> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
|
|
Phys, 110, 8254 (1999).</p>
|
|
<p id="fennell"><strong>(Fennell)</strong> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
|
|
234104 (2006).</p>
|
|
<p id="streitz"><strong>(Streitz)</strong> F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
|
|
(1994).</p>
|
|
</div>
|
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