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<li>pair_coeff command</li>
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<div class="section" id="pair-coeff-command">
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<span id="index-0"></span><h1>pair_coeff command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<pre class="literal-block">
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pair_coeff I J args
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</pre>
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<ul class="simple">
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<li>I,J = atom types (see asterisk form below)</li>
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<li>args = coefficients for one or more pairs of atom types</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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<pre class="literal-block">
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pair_coeff 1 2 1.0 1.0 2.5
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pair_coeff 2 * 1.0 1.0
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pair_coeff 3* 1*2 1.0 1.0 2.5
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pair_coeff * * 1.0 1.0
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pair_coeff * * nialhjea 1 1 2
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pair_coeff * 3 morse.table ENTRY1
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pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid)
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</pre>
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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>Specify the pairwise force field coefficients for one or more pairs of
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atom types. The number and meaning of the coefficients depends on the
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pair style. Pair coefficients can also be set in the data file read
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by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command or in a restart file.</p>
|
|
<p>I and J can be specified in one of two ways. Explicit numeric values
|
|
can be used for each, as in the 1st example above. I <= J is
|
|
required. LAMMPS sets the coefficients for the symmetric J,I
|
|
interaction to the same values.</p>
|
|
<p>A wildcard asterisk can be used in place of or in conjunction with the
|
|
I,J arguments to set the coefficients for multiple pairs of atom
|
|
types. This takes the form “*” or “*n” or “n*” or “m*n”. If N = the
|
|
number of atom types, then an asterisk with no numeric values means all
|
|
types from 1 to N. A leading asterisk means all types from 1 to n
|
|
(inclusive). A trailing asterisk means all types from n to N
|
|
(inclusive). A middle asterisk means all types from m to n
|
|
(inclusive). Note that only type pairs with I <= J are considered; if
|
|
asterisks imply type pairs where J < I, they are ignored.</p>
|
|
<p>Note that a pair_coeff command can override a previous setting for the
|
|
same I,J pair. For example, these commands set the coeffs for all I,J
|
|
pairs, then overwrite the coeffs for just the I,J = 2,3 pair:</p>
|
|
<pre class="literal-block">
|
|
pair_coeff * * 1.0 1.0 2.5
|
|
pair_coeff 2 3 2.0 1.0 1.12
|
|
</pre>
|
|
<p>A line in a data file that specifies pair coefficients uses the exact
|
|
same format as the arguments of the pair_coeff command in an input
|
|
script, with the exception of the I,J type arguments. In each line of
|
|
the “Pair Coeffs” section of a data file, only a single type I is
|
|
specified, which sets the coefficients for type I interacting with
|
|
type I. This is because the section has exactly N lines, where N =
|
|
the number of atom types. For this reason, the wild-card asterisk
|
|
should also not be used as part of the I argument. Thus in a data
|
|
file, the line corresponding to the 1st example above would be listed
|
|
as</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="mi">2</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>For many potentials, if coefficients for type pairs with I != J are
|
|
not set explicitly by a pair_coeff command, the values are inferred
|
|
from the I,I and J,J settings by mixing rules; see the
|
|
<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> command for a discussion. Details on
|
|
this option as it pertains to individual potentials are described on
|
|
the doc page for the potential.</p>
|
|
<p>Many pair styles, typically for many-body potentials, use tabulated
|
|
potential files as input, when specifying the pair_coeff command.
|
|
Potential files provided with LAMMPS are in the potentials directory
|
|
of the distribution. For some potentials, such as EAM, other archives
|
|
of suitable files can be found on the Web. They can be used with
|
|
LAMMPS so long as they are in the format LAMMPS expects, as discussed
|
|
on the individual doc pages.</p>
|
|
<p>When a pair_coeff command using a potential file is specified, LAMMPS
|
|
looks for the potential file in 2 places. First it looks in the
|
|
location specified. E.g. if the file is specified as “niu3.eam”, it
|
|
is looked for in the current working directory. If it is specified as
|
|
”../potentials/niu3.eam”, then it is looked for in the potentials
|
|
directory, assuming it is a sister directory of the current working
|
|
directory. If the file is not found, it is then looked for in the
|
|
directory specified by the LAMMPS_POTENTIALS environment variable.
|
|
Thus if this is set to the potentials directory in the LAMMPS distro,
|
|
then you can use those files from anywhere on your system, without
|
|
copying them into your working directory. Environment variables are
|
|
set in different ways for different shells. Here are example settings
|
|
for</p>
|
|
<p>csh, tcsh:</p>
|
|
<pre class="literal-block">
|
|
% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials
|
|
</pre>
|
|
<p>bash:</p>
|
|
<pre class="literal-block">
|
|
% export LAMMPS_POTENTIALS=/path/to/lammps/potentials
|
|
</pre>
|
|
<p>Windows:</p>
|
|
<pre class="literal-block">
|
|
% set LAMMPS_POTENTIALS="C:\Path to LAMMPS\Potentials"
|
|
</pre>
|
|
<hr class="docutils" />
|
|
<p>The alphabetic list of pair styles defined in LAMMPS is given on the
|
|
<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> doc page. They are also given in more
|
|
compact form in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span class="std std-ref">this page</span></a>.</p>
|
|
<p>Click on the style to display the formula it computes, arguments
|
|
specified in the pair_style command, and coefficients specified by the
|
|
associated <a class="reference internal" href="#"><span class="doc">pair_coeff</span></a> command.</p>
|
|
<p>Note that there are also additional pair styles (not listed on the
|
|
<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> doc page) submitted by users which are
|
|
included in the LAMMPS distribution. The list of these with links to
|
|
the individual styles are given in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span class="std std-ref">this page</span></a>.</p>
|
|
<p>There are also additional accelerated pair styles (not listed on the
|
|
<a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> doc page) included in the LAMMPS
|
|
distribution for faster performance on CPUs and GPUs. The list of
|
|
these with links to the individual styles are given in the pair
|
|
section of <a class="reference internal" href="Section_commands.html#cmd-5"><span class="std std-ref">this page</span></a>.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>This command must come after the simulation box is defined by a
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>, or
|
|
<a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a> command.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a>, <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>,
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>,
|
|
<a class="reference internal" href="pair_write.html"><span class="doc">pair_write</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
</div>
|
|
</div>
|
|
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</div>
|
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</div>
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="pair_modify.html" class="btn btn-neutral float-right" title="pair_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="package.html" class="btn btn-neutral" title="package command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<p>
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