lammps/doc/compute_event_displace.txt

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:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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compute event/displace command :h3

[Syntax:]

compute ID group-ID event/displace threshold :pre

ID, group-ID are documented in "compute"_compute.html command
event/displace = style name of this compute command
threshold = minimum distance anyparticle must move to trigger an event (distance units) :ul

[Examples:]

compute 1 all event/displace 0.5 :pre

[Description:]

Define a computation that flags an "event" if any particle in the
group has moved a distance greater than the specified threshold
distance when compared to a previously stored reference state
(i.e. the previous event).  This compute is typically used in
conjunction with the "prd"_prd.html command, to detect if a transition
to a new minimum energy basin has occurred.

This value calculated by the compute is equal to 0 if no particle has
moved far enough, and equal to 1 if one or more particles have moved
further than the threshold distance.

[Output info:]

This compute calculates a global scalar (the flag).  This value can be
used by any command that uses a global scalar value from a compute as
input.  See "this section"_Section_howto.html#4_15 for an overview of
LAMMPS output options.

The scalar value calculated by this compute is "intensive".  The
scalar value will be a 0 or 1 as explained above.

[Restrictions:]

This command can only be used if LAMMPS was built with the "replica"
package.  See the "Making LAMMPS"_Section_start.html#2_3 section for
more info on packages.

[Related commands:]

"prd"_prd.html

[Default:] none