2015-07-30 22:53:28 +08:00
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
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< div class = "section" id = "pair-style-born-command" >
< span id = "index-0" > < / span > < h1 > pair_style born command< a class = "headerlink" href = "#pair-style-born-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-omp-command" >
< h1 > pair_style born/omp command< a class = "headerlink" href = "#pair-style-born-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-gpu-command" >
< h1 > pair_style born/gpu command< a class = "headerlink" href = "#pair-style-born-gpu-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-long-command" >
< h1 > pair_style born/coul/long command< a class = "headerlink" href = "#pair-style-born-coul-long-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-long-cs-command" >
< h1 > pair_style born/coul/long/cs command< a class = "headerlink" href = "#pair-style-born-coul-long-cs-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-long-cuda-command" >
< h1 > pair_style born/coul/long/cuda command< a class = "headerlink" href = "#pair-style-born-coul-long-cuda-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-long-gpu-command" >
< h1 > pair_style born/coul/long/gpu command< a class = "headerlink" href = "#pair-style-born-coul-long-gpu-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-long-omp-command" >
< h1 > pair_style born/coul/long/omp command< a class = "headerlink" href = "#pair-style-born-coul-long-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-msm-command" >
< h1 > pair_style born/coul/msm command< a class = "headerlink" href = "#pair-style-born-coul-msm-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-msm-omp-command" >
< h1 > pair_style born/coul/msm/omp command< a class = "headerlink" href = "#pair-style-born-coul-msm-omp-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-wolf-command" >
< h1 > pair_style born/coul/wolf command< a class = "headerlink" href = "#pair-style-born-coul-wolf-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-wolf-gpu-command" >
< h1 > pair_style born/coul/wolf/gpu command< a class = "headerlink" href = "#pair-style-born-coul-wolf-gpu-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< / div >
< div class = "section" id = "pair-style-born-coul-wolf-omp-command" >
< h1 > pair_style born/coul/wolf/omp command< a class = "headerlink" href = "#pair-style-born-coul-wolf-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 > born< / em > or < em > born/coul/long< / em > or < em > born/coul/long/cs< / em > or < em > born/coul/msm< / em > or < em > born/coul/wolf< / em > < / li >
< li > args = list of arguments for a particular style< / li >
< / ul >
< pre class = "literal-block" >
< em > born< / em > args = cutoff
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cutoff = global cutoff for non-Coulombic interactions (distance units)
< em > born/coul/long< / em > or < em > born/coul/long/cs< / em > args = cutoff (cutoff2)
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
< em > born/coul/msm< / em > args = cutoff (cutoff2)
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
< em > born/coul/wolf< / em > args = alpha cutoff (cutoff2)
alpha = damping parameter (inverse distance units)
cutoff = global cutoff for non-Coulombic (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 born 10.0
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pair_coeff * * 6.08 0.317 2.340 24.18 11.51
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pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style born/coul/long 10.0
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pair_style born/coul/long/cs 10.0
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pair_style born/coul/long 10.0 8.0
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pair_style born/coul/long/cs 10.0 8.0
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pair_coeff * * 6.08 0.317 2.340 24.18 11.51
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pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style born/coul/msm 10.0
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pair_style born/coul/msm 10.0 8.0
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
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pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
< / pre > < / div >
< / div >
< div class = "highlight-python" > < div class = "highlight" > < pre > pair_style born/coul/wolf 0.25 10.0
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pair_style born/coul/wolf 0.25 10.0 9.0
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
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pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The < em > born< / em > style computes the Born-Mayer-Huggins or Tosi/Fumi
potential described in < a class = "reference internal" href = "#fumitosi" > < span > (Fumi and Tosi)< / span > < / a > , given by< / p >
< img alt = "_images/pair_born.jpg" class = "align-center" src = "_images/pair_born.jpg" / >
< p > where sigma is an interaction-dependent length parameter, rho is an
ionic-pair dependent length parameter, and Rc is the cutoff.< / p >
< p > The styles with < em > coul/long< / em > or < em > coul/msm< / em > add a Coulombic term as
described for the < a class = "reference internal" href = "pair_lj.html" > < em > lj/cut< / em > < / a > pair styles. An additional
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damping factor is applied to the Coulombic term so it can be used in
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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 > of < em > msm< / em > option. The Coulombic cutoff specified for
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this style means that pairwise interactions within this distance are
computed directly; interactions outside that distance are computed in
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reciprocal space.< / p >
< p > If one cutoff is specified for the < em > born/coul/long< / em > and
< em > born/coul/msm< / em > style, it is used for both the A,C,D and Coulombic
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terms. If two cutoffs are specified, the first is used as the cutoff
for the A,C,D terms, and the second is the cutoff for the Coulombic
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term.< / p >
< p > The < em > born/coul/wolf< / em > style adds a Coulombic term as described for the
Wolf potential in the < a class = "reference internal" href = "pair_coul.html" > < em > coul/wolf< / em > < / a > pair style.< / p >
< p > Style < em > born/coul/long/cs< / em > is identical to < em > born/coul/long< / em > except that
a term is added for the < a class = "reference internal" href = "Section_howto.html#howto-25" > < span > core/shell model< / span > < / a >
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to allow charges on core and shell particles to be separated by r =
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0.0.< / p >
< p > Note that these potentials are related to the < a class = "reference internal" href = "pair_buck.html" > < em > Buckingham potential< / em > < / a > .< / p >
< p > The following coefficients must be defined for each pair of atoms
types via the < a class = "reference internal" href = "pair_coeff.html" > < em > pair_coeff< / em > < / a > command as in the examples
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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, or by mixing as described below:< / p >
< ul class = "simple" >
< li > A (energy units)< / li >
< li > rho (distance units)< / li >
< li > sigma (distance units)< / li >
< li > C (energy units * distance units^6)< / li >
< li > D (energy units * distance units^8)< / li >
< li > cutoff (distance units)< / li >
< / ul >
< p > The second coefficient, rho, must be greater than zero.< / p >
< p > The last coefficient is optional. If not specified, the global A,C,D
cutoff specified in the pair_style command is used.< / p >
< p > For < em > born/coul/long< / em > and < em > born/coul/wolf< / em > no Coulombic cutoff can be
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specified for an individual I,J type pair. All type pairs use the
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same global Coulombic cutoff specified in the pair_style command.< / 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 >
< 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 > These styles support the < a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > shift option
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for the energy of the exp(), 1/r^6, and 1/r^8 portion of the pair
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interaction.< / p >
< p > The < em > born/coul/long< / em > pair style supports the
< a class = "reference internal" href = "pair_modify.html" > < em > pair_modify< / em > < / a > table option ti tabulate the
short-range portion of the long-range Coulombic interaction.< / p >
< p > These styles support the pair_modify tail option for adding long-range
tail corrections to energy and pressure.< / p >
< p > Thess styles writes thei information to binary < a class = "reference internal" href = "restart.html" > < em > restart< / em > < / a >
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files, so pair_style and pair_coeff commands do not need to be
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specified in an input script that reads a restart file.< / p >
< p > These 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 >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The < em > born/coul/long< / em > style is part of the KSPACE package. It is only
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enabled if LAMMPS was built with that package (which it is by
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default). 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 > , < a class = "reference internal" href = "pair_buck.html" > < em > pair_style buck< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< hr class = "docutils" / >
< p id = "fumitosi" > Fumi and Tosi, J Phys Chem Solids, 25, 31 (1964),
Fumi and Tosi, J Phys Chem Solids, 25, 45 (1964).< / p >
< / div >
< / div >
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