apply requested changes do pair style hybrid doc
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@ -14,7 +14,8 @@ pair_style hybrid/overlay command
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Accelerator Variants: *hybrid/overlay/kk*
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pair_style hybrid/scale command
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pair_style hybrid/scaled command
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==================================
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Syntax
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""""""
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@ -42,6 +43,10 @@ Examples
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pair_coeff * * lj/cut 1.0 1.0
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pair_coeff * * coul/long
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pair_style hybrid/scaled 0.5 tersoff 0.5 sw
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pair_coeff * * tersoff Si.tersoff Si
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pair_coeff * * sw Si.sw Si
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variable one equal ramp(1.0,0.0)
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variable two equal 1.0-v_one
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pair_style hybrid/scaled v_one lj/cut 2.5 v_two morse 2.5
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@ -57,11 +62,11 @@ exactly one pair style is assigned to each pair of atom types. With the
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*hybrid/overlay* and *hybrid/scaled* styles, one or more pair styles can
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be assigned to each pair of atom types. The assignment of pair styles
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to type pairs is made via the :doc:`pair_coeff <pair_coeff>` command.
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The *hybrid/scaled* style differs from the *hybrid/overlay* style by
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requiring a factor for each pair style that is used to scale all
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forces, energies and stresses computed by each sub-style. Because of
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the additional complexity, the *hybrid/scaled* style will have more
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overhead and thus will be a bit slower than *hybrid/overlay*.
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The major difference between the *hybrid/overlay* and *hybrid/scaled*
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styles is that the *hybrid/scaled* adds a scale factor for each
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sub-style contribution to forces, energies and stresses. Because of the
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added complexity, the *hybrid/scaled* style has more overhead and thus
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may be slower than *hybrid/overlay*.
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Here are two examples of hybrid simulations. The *hybrid* style could
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be used for a simulation of a metal droplet on a LJ surface. The metal
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@ -76,34 +81,35 @@ and *coul/long* together gives the same result as if the
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would be more efficient to use the single combined potential, but in
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general any combination of pair potentials can be used together in to
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produce an interaction that is not encoded in any single pair_style
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file, e.g. adding Coulombic forces between granular particles. The
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*hybrid/scaled* style enables more complex combinations of pair styles
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than a simple sum as *hybrid/overlay* does; there may be fractional
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contributions from sub-styles or contributions may be subtracted with a
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negative scale factor. Furthermore, since the scale factors can be
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variables that may change during a simulation, which would allow, for
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instance, to smoothly switch between two different pair styles or two
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different parameter sets.
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file, e.g. adding Coulombic forces between granular particles.
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If the *hybrid/scaled* style is used instead of *hybrid/overlay*\ ,
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contributions from sub-styles are weighted by their scale factors, which
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may be fractional or even negative. Furthermore the scale factors may
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be variables that may change during a simulation. This enables
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switching smoothly between two different pair styles or two different
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parameter sets during a run.
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All pair styles that will be used are listed as "sub-styles" following
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the *hybrid* or *hybrid/overlay* keyword, in any order. In case of the
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*hybrid/scaled* pair style, each sub-style is prefixed with a scale
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factor. The scale factor is either a floating point number or an equal
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style (or equivalent) variable. Each sub-style's name is followed by its
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usual arguments, as illustrated in the examples above. See the doc
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pages of individual pair styles for a listing and explanation of the
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appropriate arguments.
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style (or equivalent) variable. Each sub-style's name is followed by
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its usual arguments, as illustrated in the examples above. See the doc
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pages of the individual pair styles for a listing and explanation of the
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appropriate arguments for them.
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Note that an individual pair style can be used multiple times as a
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sub-style. For efficiency this should only be done if your model
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requires it. E.g. if you have different regions of Si and C atoms and
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wish to use a Tersoff potential for pure Si for one set of atoms, and
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a Tersoff potential for pure C for the other set (presumably with some
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third potential for Si-C interactions), then the sub-style *tersoff*
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could be listed twice. But if you just want to use a Lennard-Jones or
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other pairwise potential for several different atom type pairs in your
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model, then you should just list the sub-style once and use the
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pair_coeff command to assign parameters for the different type pairs.
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sub-style. For efficiency reasons this should only be done if your
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model requires it. E.g. if you have different regions of Si and C atoms
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and wish to use a Tersoff potential for pure Si for one set of atoms,
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and a Tersoff potential for pure C for the other set (presumably with
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some third potential for Si-C interactions), then the sub-style
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*tersoff* could be listed twice. But if you just want to use a
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Lennard-Jones or other pairwise potential for several different atom
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type pairs in your model, then you should just list the sub-style once
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and use the pair_coeff command to assign parameters for the different
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type pairs.
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.. note::
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