59 lines
1.1 KiB
Plaintext
59 lines
1.1 KiB
Plaintext
.. index:: compute ke/atom
|
|
|
|
compute ke/atom command
|
|
=======================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
compute ID group-ID ke/atom
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* ke/atom = style name of this compute command
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
compute 1 all ke/atom
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Define a computation that calculates the per-atom translational
|
|
kinetic energy for each atom in a group.
|
|
|
|
The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
|
|
the velocity of each atom.
|
|
|
|
The value of the kinetic energy will be 0.0 for atoms not in the
|
|
specified compute group.
|
|
|
|
**Output info:**
|
|
|
|
This compute calculates a per-atom vector, which can be accessed by
|
|
any command that uses per-atom values from a compute as input. See
|
|
:ref:`Section_howto 15 <howto_15>` for an overview of
|
|
LAMMPS output options.
|
|
|
|
The per-atom vector values will be in energy :doc:`units <units>`.
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
none
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`dump custom <dump>`
|
|
|
|
**Default:** none
|
|
|
|
|
|
.. _lws: http://lammps.sandia.gov
|
|
.. _ld: Manual.html
|
|
.. _lc: Section_commands.html#comm
|