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compute ke/atom command
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LAMMPS documentation
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compute ke/atom command
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<div
class=
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id=
"compute-ke-atom-command"
>
<span
id=
"index-0"
></span><h1>
compute ke/atom command
</h1>
<div
class=
"section"
id=
"syntax"
>
<h2>
Syntax
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
compute
</span>
<span
class=
"n"
>
ID
</span>
<span
class=
"n"
>
group
</span><span
class=
"o"
>
-
</span><span
class=
"n"
>
ID
</span>
<span
class=
"n"
>
ke
</span><span
class=
"o"
>
/
</span><span
class=
"n"
>
atom
</span>
</pre></div>
</div>
<ul
class=
"simple"
>
<li>
ID, group-ID are documented in
<a
class=
"reference internal"
href=
"compute.html"
><span
class=
"doc"
>
compute
</span></a>
command
</li>
<li>
ke/atom = style name of this compute command
</li>
</ul>
</div>
<div
class=
"section"
id=
"examples"
>
<h2>
Examples
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
compute
</span>
<span
class=
"mi"
>
1
</span>
<span
class=
"nb"
>
all
</span>
<span
class=
"n"
>
ke
</span><span
class=
"o"
>
/
</span><span
class=
"n"
>
atom
</span>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<p>
Define a computation that calculates the per-atom translational
kinetic energy for each atom in a group.
</p>
<p>
The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
the velocity of each atom.
</p>
<p>
The value of the kinetic energy will be 0.0 for atoms not in the
specified compute group.
</p>
<p><strong>
Output info:
</strong></p>
<p>
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
<a
class=
"reference internal"
href=
"Section_howto.html#howto-15"
><span
class=
"std std-ref"
>
Section_howto 15
</span></a>
for an overview of
LAMMPS output options.
</p>
<p>
The per-atom vector values will be in energy
<a
class=
"reference internal"
href=
"units.html"
><span
class=
"doc"
>
units
</span></a>
.
</p>
</div>
<div
class=
"section"
id=
"restrictions"
>
<h2>
Restrictions
</h2>
<blockquote>
<div>
none
</div></blockquote>
</div>
<div
class=
"section"
id=
"related-commands"
>
<h2>
Related commands
</h2>
<p><a
class=
"reference internal"
href=
"dump.html"
><span
class=
"doc"
>
dump custom
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
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