forked from lijiext/lammps
48 lines
1.3 KiB
Plaintext
48 lines
1.3 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Section_commands.html#comm)
|
|
|
|
:line
|
|
|
|
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:]
|
|
|
|
The scalar value calculated by this compute is "intensive", meaning it
|
|
is independent of the number of atoms in the simulation.
|
|
|
|
[Restrictions:] none
|
|
|
|
[Related commands:]
|
|
|
|
"prd"_prd.html
|
|
|
|
[Default:] none
|