apply requested changes do pair style hybrid doc

This commit is contained in:
Axel Kohlmeyer
2021-04-12 13:35:42 -04:00
parent 0c2fc07cc5
commit 3925bcc1de

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