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<title>pair_style adp command — LAMMPS 15 May 2015 version documentation</title>
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<div class="section" id="pair-style-adp-command">
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<span id="index-0"></span><h1>pair_style adp command<a class="headerlink" href="#pair-style-adp-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="pair-style-adp-omp-command">
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<h1>pair_style adp/omp command<a class="headerlink" href="#pair-style-adp-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 adp
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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 adp
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pair_coeff * * Ta.adp Ta
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pair_coeff * * ../potentials/AlCu.adp Al Al Cu
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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>adp</em> computes pairwise interactions for metals and metal alloys
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using the angular dependent potential (ADP) of <a class="reference internal" href="#mishin"><span>(Mishin)</span></a>,
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which is a generalization of the <a class="reference internal" href="pair_eam.html"><em>embedded atom method (EAM) potential</em></a>. The LAMMPS implementation is discussed in
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<a class="reference internal" href="#singh"><span>(Singh)</span></a>. The total energy Ei of an atom I is given by</p>
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<img alt="_images/pair_adp.jpg" class="align-center" src="_images/pair_adp.jpg" />
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<p>where F is the embedding energy which is a function of the atomic
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electron density rho, phi is a pair potential interaction, alpha and
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beta are the element types of atoms I and J, and s and t = 1,2,3 and
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refer to the cartesian coordinates. The mu and lambda terms represent
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the dipole and quadruple distortions of the local atomic environment
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which extend the original EAM framework by introducing angular forces.</p>
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<p>Note that unlike for other potentials, cutoffs for ADP potentials are
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not set in the pair_style or pair_coeff command; they are specified in
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the ADP potential files themselves. Likewise, the ADP potential files
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list atomic masses; thus you do not need to use the <a class="reference internal" href="mass.html"><em>mass</em></a>
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command to specify them.</p>
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<p>The NIST WWW site distributes and documents ADP potentials:</p>
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<div class="highlight-python"><div class="highlight"><pre>http://www.ctcms.nist.gov/potentials
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</pre></div>
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</div>
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<p>Note that these must be converted into the extended DYNAMO <em>setfl</em>
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format discussed below.</p>
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<p>The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
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who is good resource for info on interatomic potentials and file
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formats.</p>
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<hr class="docutils" />
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<p>Only a single pair_coeff command is used with the <em>adp</em> style which
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specifies an extended DYNAMO <em>setfl</em> file, which contains information
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for M elements. These are mapped to LAMMPS atom types by specifying N
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additional arguments after the filename in the pair_coeff command,
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where N is the 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 extended <em>setfl</em> 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 to
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specify the path for the potential file.</p>
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<p>As an example, the potentials/AlCu.adp file, included in the
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potentials directory of the LAMMPS distrbution, is an extended <em>setfl</em>
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file which has tabulated ADP values for w elements and their alloy
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interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types
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and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
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the following pair_coeff command:</p>
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<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * AlCu.adp Al Al Al Cu
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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 Al arguments map LAMMPS atom types 1,2,3 to the Al
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element in the extended <em>setfl</em> file. The final Cu argument maps
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LAMMPS atom type 4 to the Al element in the extended <em>setfl</em> file.
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Note that there is no requirement that your simulation use all the
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elements specified by the extended <em>setfl</em> file.</p>
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<p>If a mapping value is specified as NULL, the mapping is not performed.
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This can be used when an <em>adp</em> potential is used as part of the
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<em>hybrid</em> pair style. The NULL values are placeholders for atom types
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that will be used with other potentials.</p>
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<p><em>Adp</em> files in the <em>potentials</em> directory of the LAMMPS distribution
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have an ”.adp” suffix. A DYNAMO <em>setfl</em> file extended for ADP is
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formatted as follows. Basically it is the standard <em>setfl</em> format
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with additional tabulated functions u and w added to the file after
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the tabulated pair potentials. See the <a class="reference internal" href="pair_eam.html"><em>pair_eam</em></a>
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command for further details on the <em>setfl</em> format.</p>
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<ul class="simple">
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<li>lines 1,2,3 = comments (ignored)</li>
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<li>line 4: Nelements Element1 Element2 ... ElementN</li>
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<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
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</ul>
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<p>Following the 5 header lines are Nelements sections, one for each
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element, each with the following format:</p>
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<ul class="simple">
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<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
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<li>embedding function F(rho) (Nrho values)</li>
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<li>density function rho(r) (Nr values)</li>
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</ul>
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<p>Following the Nelements sections, Nr values for each pair potential
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phi(r) array are listed for all i,j element pairs in the same format
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as other arrays. Since these interactions are symmetric (i,j = j,i)
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only phi arrays with i >= j are listed, in the following order: i,j =
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(1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
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Nelements). The tabulated values for each phi function are listed as
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r*phi (in units of eV-Angstroms), since they are for atom pairs, the
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same as for <a class="reference internal" href="pair_eam.html"><em>other EAM files</em></a>.</p>
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<p>After the phi(r) arrays, each of the u(r) arrays are listed in the
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same order with the same assumptions of symmetry. Directly following
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the u(r), the w(r) arrays are listed. Note that phi(r) is the only
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array tabulated with a scaling by r.</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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<hr class="docutils" />
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<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
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<p>For atom type pairs I,J and I != J, where types I and J correspond to
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two different element types, no special mixing rules are needed, since
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the ADP potential files specify alloy interactions explicitly.</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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shift, table, and tail options.</p>
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<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in tabulated potential files.
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Thus, you need to re-specify the pair_style and pair_coeff commands in
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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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<p>This pair style is part of the MANYBODY package. It is only enabled
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if LAMMPS was built with that package (which it is by default).</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>, <a class="reference internal" href="pair_eam.html"><em>pair_eam</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="mishin"><strong>(Mishin)</strong> Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029
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(2005).</p>
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<p id="singh"><strong>(Singh)</strong> Singh and Warner, Acta Mater, 58, 5797-5805 (2010),</p>
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