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< title > pair_style nm/cut command — LAMMPS documentation< / title >
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< li > pair_style nm/cut command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
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< div class = "section" id = "pair-style-nm-cut-command" >
< span id = "index-0" > < / span > < h1 > pair_style nm/cut command< a class = "headerlink" href = "#pair-style-nm-cut-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-nm-cut-coul-cut-command" >
< h1 > pair_style nm/cut/coul/cut command< a class = "headerlink" href = "#pair-style-nm-cut-coul-cut-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-nm-cut-coul-long-command" >
< h1 > pair_style nm/cut/coul/long command< a class = "headerlink" href = "#pair-style-nm-cut-coul-long-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-nm-cut-omp-command" >
< h1 > pair_style nm/cut/omp command< a class = "headerlink" href = "#pair-style-nm-cut-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-nm-cut-coul-cut-omp-command" >
< h1 > pair_style nm/cut/coul/cut/omp command< a class = "headerlink" href = "#pair-style-nm-cut-coul-cut-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-nm-cut-coul-long-omp-command" >
< h1 > pair_style nm/cut/coul/long/omp command< a class = "headerlink" href = "#pair-style-nm-cut-coul-long-omp-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_style style args
< / pre > < / div >
< / div >
< ul class = "simple" >
< li > style = < em > nm/cut< / em > or < em > nm/cut/coul/cut< / em > or < em > nm/cut/coul/long< / em > < / li >
< li > args = list of arguments for a particular style< / li >
< / ul >
< pre class = "literal-block" >
< em > nm/cut< / em > args = cutoff
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cutoff = global cutoff for Pair interactions (distance units)
< em > nm/cut/coul/cut< / em > args = cutoff (cutoff2)
cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
< em > nm/cut/coul/long< / em > args = cutoff (cutoff2)
cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
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< / pre >
< / div >
< 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_style nm/cut 12.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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pair_coeff 1 1 0.01 4.4 7.0 6.0
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style nm/cut/coul/cut 12.0 15.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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pair_coeff 1 1 0.01 4.4 7.0 6.0
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style nm/cut/coul/long 12.0 15.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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pair_coeff 1 1 0.01 4.4 7.0 6.0
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > Style < em > nm< / em > computes site-site interactions based on the N-M potential
by < a class = "reference internal" href = "#clarke" > < span > Clarke< / span > < / a > , mainly used for ionic liquids. A site can
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represent a single atom or a united-atom site. The energy of an
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interaction has the following form:< / p >
< img alt = "_images/pair_nm.jpg" class = "align-center" src = "_images/pair_nm.jpg" / >
< p > Rc is the cutoff.< / p >
< p > Style < em > nm/cut/coul/cut< / em > adds a Coulombic pairwise interaction given by< / p >
< img alt = "_images/pair_coulomb.jpg" class = "align-center" src = "_images/pair_coulomb.jpg" / >
< p > where C is an energy-conversion constant, Qi and Qj are the charges on
the 2 atoms, and epsilon is the dielectric constant which can be set
by the < a class = "reference internal" href = "dielectric.html" > < em > dielectric< / em > < / a > command. If one cutoff is
specified in the pair_style command, it is used for both the NM and
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Coulombic terms. If two cutoffs are specified, they are used as
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cutoffs for the NM and Coulombic terms respectively.< / p >
< p > Styles < em > nm/cut/coul/long< / em > compute the same
Coulombic interactions as style < em > nm/cut/coul/cut< / em > except that an
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additional damping factor is applied to the Coulombic term so it can
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be used in conjunction with the < a class = "reference internal" href = "kspace_style.html" > < em > kspace_style< / em > < / a >
command and its < em > ewald< / em > or < em > pppm< / em > option. The Coulombic cutoff
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specified for this style means that pairwise interactions within this
distance are computed directly; interactions outside that distance are
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computed in reciprocal space.< / p >
< p > For all of the < em > nm< / em > pair styles, the following coefficients must
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be defined for each pair of atoms types
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via the < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > command as in the
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examples above, or in the data file or restart files read by the
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< a class = "reference internal" href = "read_data.html" > < em > read_data< / em > < / a > or < a class = "reference internal" href = "read_restart.html" > < em > read_restart< / em > < / a >
commands.< / p >
< ul class = "simple" >
< li > E0 (energy units)< / li >
< li > r0 (distance units)< / li >
< li > n (unitless)< / li >
< li > m (unitless)< / li >
< li > cutoff1 (distance units)< / li >
< li > cutoff2 (distance units)< / li >
< / ul >
< p > The latter 2 coefficients are optional. If not specified, the global
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NM and Coulombic cutoffs specified in the pair_style command are used.
If only one cutoff is specified, it is used as the cutoff for both NM
and Coulombic interactions for this type pair. If both coefficients
are specified, they are used as the NM and Coulombic cutoffs for this
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type pair. You cannot specify 2 cutoffs for style < em > nm< / em > , since it
has no Coulombic terms.< / p >
< p > For < em > nm/cut/coul/long< / em > only the NM cutoff can be specified since a
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Coulombic cutoff cannot be specified for an individual I,J type pair.
All type pairs use the same global Coulombic cutoff specified in the
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pair_style command.< / p >
< hr class = "docutils" / >
< p > < strong > Mixing, shift, table, tail correction, restart, rRESPA info< / strong > :< / p >
< p > These pair styles do not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.< / p >
< p > All of the < em > nm< / em > pair styles supports the
< a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > shift option for the energy of the pair
interaction.< / p >
< p > The < em > nm/cut/coul/long< / em > pair styles support the
< a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > table option since they can tabulate
the short-range portion of the long-range Coulombic interaction.< / p >
< p > All of the < em > nm< / em > pair styles support the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a >
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tail option for adding a long-range tail correction to the energy and
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pressure for the NM portion of the pair interaction.< / p >
< p > All of the < em > nm< / em > pair styles write their information to < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / 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 > All of the < em > nm< / em > pair styles can only be used via the < em > pair< / em > keyword of
the < a class = "reference internal" href = "run_style.html" > < em > run_style respa< / em > < / a > command. They do not support the
< em > inner< / em > , < em > middle< / em > , < em > outer< / em > keywords.< / p >
< hr class = "docutils" / >
< 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.
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
should produce the same results, except for round-off and precision
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issues.< / p >
< 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 >
< 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 > -suffix command-line switch< / span > < / a > when you invoke LAMMPS, or you can
use the < a class = "reference internal" href = "suffix.html" > < em > suffix< / em > < / a > command in your input script.< / p >
< p > See < a class = "reference internal" href = "Section_accelerate.html" > < em > Section_accelerate< / em > < / a > of the manual for
more instructions on how to use the accelerated styles effectively.< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > These pair styles are part of the MISC package. It is only enabled if
LAMMPS was built with that package. See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info.< / 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_coeff.html" > < em > pair_coeff< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< hr class = "docutils" / >
< p id = "clarke" > < strong > (Clarke)< / strong > Clarke and Smith, J Chem Phys, 84, 2290 (1986).< / p >
< / div >
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© Copyright 2013 Sandia Corporation.
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