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< title > pair_coeff command — LAMMPS documentation< / title >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
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< li > pair_coeff command< / li >
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< span id = "index-0" > < / span > < h1 > pair_coeff command< a class = "headerlink" href = "#pair-coeff-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_coeff I J args
< / pre > < / div >
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< ul class = "simple" >
< li > I,J = atom types (see asterisk form below)< / li >
< li > args = coefficients for one or more pairs of atom types< / li >
< / ul >
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< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_coeff 1 2 1.0 1.0 2.5
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pair_coeff 2 * 1.0 1.0
pair_coeff 3* 1*2 1.0 1.0 2.5
pair_coeff * * 1.0 1.0
pair_coeff * * nialhjea 1 1 2
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)
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< 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
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" > < em > read_data< / em > < / 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
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required. LAMMPS sets the coefficients for the symmetric J,I
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interaction to the same values.< / p >
< p > A wildcard asterisk can be used in place of or in conjunction with the
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I,J arguments to set the coefficients for multiple pairs of atom
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types. This takes the form “ *” or “ < em > n” or “ n< / em > ” or “ m*n” . If N = the
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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
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(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
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same I,J pair. For example, these commands set the coeffs for all I,J
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pairs, then overwrite the coeffs for just the I,J = 2,3 pair:< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_coeff * * 1.0 1.0 2.5
pair_coeff 2 3 2.0 1.0 1.12
< / pre > < / div >
< / div >
< p > A line in a data file that specifies pair coefficients uses the exact
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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
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the “ Pair Coeffs” section of a data file, only a single type I is
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specified, which sets the coefficients for type I interacting with
type I. This is because the section has exactly N lines, where N =
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the number of atom types. For this reason, the wild-card asterisk
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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
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as< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > 2 1.0 1.0 2.5
< / pre > < / div >
< / div >
< p > For many potentials, if coefficients for type pairs with I != J are
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not set explicitly by a pair_coeff command, the values are inferred
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from the I,I and J,J settings by mixing rules; see the
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< a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > command for a discussion. Details on
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this option as it pertains to individual potentials are described on
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the doc page for the potential.< / p >
< p > Many pair styles, typically for many-body potentials, use tabulated
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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
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on the individual doc pages.< / p >
< p > When a pair_coeff command using a potential file is specified, LAMMPS
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looks for the potential file in 2 places. First it looks in the
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location specified. E.g. if the file is specified as “ niu3.eam” , it
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is looked for in the current working directory. If it is specified as
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” ../potentials/niu3.eam” , then it is looked for in the potentials
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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
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set in different ways for different shells. Here are example settings
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for< / p >
< div class = "highlight-python" > < div class = "highlight" > < pre > csh, tcsh:
% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > bash:
% export LAMMPS_POTENTIALS=/path/to/lammps/potentials
< / pre > < / div >
< / div >
< pre class = "literal-block" >
Windows:
% set LAMMPS_POTENTIALS=" C:Path to LAMMPSPotentials
< / 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" > < em > pair_style< / em > < / 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 > this page< / span > < / a > .< / p >
< p > Click on the style to display the formula it computes, arguments
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specified in the pair_style command, and coefficients specified by the
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associated < a class = "reference internal" href = "" > < em > pair_coeff< / em > < / a > command.< / p >
< p > Note that there are also additional pair styles (not listed on the
< a class = "reference internal" href = "pair_style.html" > < em > pair_style< / em > < / a > doc page) submitted by users which are
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included in the LAMMPS distribution. The list of these with links to
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the individual styles are given in the pair section of < a class = "reference internal" href = "Section_commands.html#cmd-5" > < span > 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" > < em > pair_style< / em > < / a > doc page) included in the LAMMPS
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distribution for faster performance on CPUs and GPUs. The list of
these with links to the individual styles are given in the pair
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section of < a class = "reference internal" href = "Section_commands.html#cmd-5" > < span > this page< / span > < / a > .< / p >
< / div >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This command must come after the simulation box is defined by a
< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > , < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > , or
< a class = "reference internal" href = "create_box.html" > < em > create_box< / em > < / a > command.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "pair_style.html" > < em > pair_style< / em > < / a > , < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > ,
< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > , < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a > ,
< a class = "reference internal" href = "pair_write.html" > < em > pair_write< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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© Copyright 2013 Sandia Corporation.
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