176 lines
6.6 KiB
Plaintext
176 lines
6.6 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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pair_style born/coul/dsf/cs command :h3
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pair_style born/coul/long/cs command :h3
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pair_style born/coul/long/cs/gpu command :h3
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pair_style born/coul/wolf/cs command :h3
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pair_style born/coul/wolf/cs/gpu command :h3
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pair_style buck/coul/long/cs command :h3
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pair_style coul/long/cs command :h3
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pair_style coul/long/cs/gpu command :h3
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pair_style coul/wolf/cs command :h3
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pair_style lj/cut/coul/long/cs command :h3
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[Syntax:]
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pair_style style args :pre
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style = {born/coul/dsf/cs} or {born/coul/long/cs} or {born/coul/wolf/cs} or {buck/coul/long/cs} or {coul/long/cs} or {coul/wolf/cs} or {lj/cut/coul/long/cs}
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args = list of arguments for a particular style :ul
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{born/coul/dsf/cs} args = alpha cutoff (cutoff2)
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alpha = damping parameter (inverse distance units)
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cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (distance units)
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{born/coul/long/cs} args = cutoff (cutoff2)
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cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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{born/coul/wolf/cs} args = alpha cutoff (cutoff2)
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alpha = damping parameter (inverse distance units)
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cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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{buck/coul/long/cs} args = cutoff (cutoff2)
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cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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{coul/long} args = cutoff
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cutoff = global cutoff for Coulombic (distance units)
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{coul/wolf} args = alpha cutoff
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alpha = damping parameter (inverse distance units)
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cutoff = global cutoff for Coulombic (distance units)
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{lj/cut/coul/long/cs} args = cutoff (cutoff2)
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cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
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[Examples:]
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pair_style born/coul/dsf/cs 0.1 10.0 12.0
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pair_coeff * * 0.0 1.00 0.00 0.00 0.00
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pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
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pair_style born/coul/long/cs 10.0 8.0
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pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
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pair_style born/coul/wolf/cs 0.25 10.0 12.0
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pair_coeff * * 0.0 1.00 0.00 0.00 0.00
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pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
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pair_style buck/coul/long/cs 10.0
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pair_style buck/coul/long/cs 10.0 8.0
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pair_coeff * * 100.0 1.5 200.0
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pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
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pair_style coul/long/cs 10.0
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pair_coeff * * :pre
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pair_style coul/wolf/cs 0.2 9.0
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pair_coeff * * :pre
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pair_style lj/cut/coul/long/cs 10.0
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pair_style lj/cut/coul/long/cs 10.0 8.0
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pair_coeff * * 100.0 3.0
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pair_coeff 1 1 100.0 3.5 9.0 :pre
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[Description:]
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These pair styles are designed to be used with the adiabatic
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core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham2. See
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the "Howto coreshell"_Howto_coreshell.html doc page for an overview of
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the model as implemented in LAMMPS.
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All the styles are identical to the corresponding pair style without
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the "/cs" in the name:
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"pair_style born/coul/dsf"_pair_born.html
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"pair_style born/coul/long"_pair_born.html
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"pair_style born/coul/wolf"_pair_born.html
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"pair_style buck/coul/long"_pair_buck.html
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"pair_style coul/long"_pair_coul.html
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"pair_style coul/wolf"_pair_coul.html
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"pair_style lj/cut/coul/long"_pair_lj.html :ul
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except that they correctly treat the special case where the distance
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between two charged core and shell atoms in the same core/shell pair
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approach r = 0.0.
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Styles with a "/long" in the name are used with a long-range solver
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for Coulombic interactions via the "kspace_style"_kspace_style.html
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command. They require special treatment of the short-range Coulombic
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interactions within the cor/shell model.
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Specifically, the short-range Coulomb interaction between a core and
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its shell should be turned off using the
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"special_bonds"_special_bonds.html command by setting the 1-2 weight
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to 0.0, which works because the core and shell atoms are bonded to
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each other. This induces a long-range correction approximation which
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fails at small distances (~< 10e-8). Therefore, the Coulomb term which
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is used to calculate the correction factor is extended by a minimal
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distance (r_min = 1.0-6) when the interaction between a core/shell
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pair is treated, as follows
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:c,image(Eqs/pair_cs.jpg)
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where C is an energy-conversion constant, Qi and Qj are the charges on
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the core and shell, epsilon is the dielectric constant and r_min is the
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minimal distance.
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For styles that are not used with a long-range solver, i.e. those with
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"/dsf" or "/wolf" in the name, the only correction is the addition of
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a minimal distance to avoid the possible r = 0.0 case for a core/shell
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pair.
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:line
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Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} 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 on the "Speed packages"_Speed_packages.html doc
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page. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the "Build
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package"_Build_package.html doc page for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the "-suffix command-line
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switch"_Run_options.html when you invoke LAMMPS, or you can use the
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"suffix"_suffix.html command in your input script.
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See the "Speed packages"_Speed_packages.html doc page for more
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instructions on how to use the accelerated styles effectively.
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:line
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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See the corresponding doc pages for pair styles without the "cs"
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suffix to see how mixing, shifting, tabulation, tail correction,
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restarting, and rRESPA are handled by theses pair styles.
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:line
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[Restrictions:]
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These pair styles are part of the CORESHELL package. They are only
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enabled if LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info.
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[Related commands:]
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"pair_coeff"_pair_coeff.html, "pair_style born"_pair_born.html,
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"pair_style buck"_pair_buck.html
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[Default:] none
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:line
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:link(MitchellFinchham2)
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[(Mitchell and Finchham)] Mitchell, Finchham, J Phys Condensed Matter,
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5, 1031-1038 (1993).
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