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compute ke command
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compute ke command
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<div
class=
"section"
id=
"compute-ke-command"
>
<span
id=
"index-0"
></span><h1>
compute ke 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>
</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 = 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>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<p>
Define a computation that calculates the translational kinetic energy
of a group of particles.
</p>
<p>
The kinetic energy of each particle is computed as 1/2 m v^2, where m
and v are the mass and velocity of the particle.
</p>
<p>
There is a subtle difference between the quantity calculated by this
compute and the kinetic energy calculated by the
<em>
ke
</em>
or
<em>
etotal
</em>
keyword used in thermodynamic output, as specified by the
<a
class=
"reference internal"
href=
"thermo_style.html"
><span
class=
"doc"
>
thermo_style
</span></a>
command. For this compute, kinetic
energy is
“
translational
”
kinetic energy, calculated by the simple
formula above. For thermodynamic output, the
<em>
ke
</em>
keyword infers
kinetic energy from the temperature of the system with 1/2 Kb T of
energy for each degree of freedom. For the default temperature
computation via the
<a
class=
"reference internal"
href=
"compute_temp.html"
><span
class=
"doc"
>
compute temp
</span></a>
command, these
are the same. But different computes that calculate temperature can
subtract out different non-thermal components of velocity and/or
include different degrees of freedom (translational, rotational, etc).
</p>
<p><strong>
Output info:
</strong></p>
<p>
This compute calculates a global scalar (the summed KE). This value
can be used by any command that uses a global scalar value 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 scalar value calculated by this compute is
“
extensive
”
. The
scalar value 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=
"compute_erotate_sphere.html"
><span
class=
"doc"
>
compute erotate/sphere
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
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