using the modified velocities. Likewise, this fix should not normally
be used on atoms that also have their temperature controlled by
another fix - e.g. by <aclass="reference internal"href="fix_nh.html"><spanclass="doc">fix nvt</span></a> or <aclass="reference internal"href="fix_langevin.html"><spanclass="doc">fix langevin</span></a> commands.</p>
</div>
<p>See <aclass="reference internal"href="Section_howto.html#howto-16"><spanclass="std std-ref">this howto section</span></a> of the manual for
a discussion of different ways to compute temperature and perform
thermostatting.</p>
<p>This fix computes a temperature each timestep. To do this, the fix
creates its own compute of style “temp”, as if this command had been
<p>See the <aclass="reference internal"href="compute_temp.html"><spanclass="doc">compute temp</span></a> command for details. Note
that the ID of the new compute is the fix-ID + underscore + “temp”,
and the group for the new compute is the same as the fix group.</p>
<p>Note that this is NOT the compute used by thermodynamic output (see
the <aclass="reference internal"href="thermo_style.html"><spanclass="doc">thermo_style</span></a> command) with ID = <em>thermo_temp</em>.
This means you can change the attributes of this fix’s temperature
(e.g. its degrees-of-freedom) via the
<aclass="reference internal"href="compute_modify.html"><spanclass="doc">compute_modify</span></a> command or print this temperature
during thermodynamic output via the <aclass="reference internal"href="thermo_style.html"><spanclass="doc">thermo_style custom</span></a> command using the appropriate compute-ID.
It also means that changing attributes of <em>thermo_temp</em> will have no
effect on this fix.</p>
<p>Like other fixes that perform thermostatting, this fix can be used
with <aclass="reference internal"href="compute.html"><spanclass="doc">compute commands</span></a> that calculate a temperature
after removing a “bias” from the atom velocities. E.g. removing the
center-of-mass velocity from a group of atoms or only calculating
temperature on the x-component of velocity or only calculating
temperature for atoms in a geometric region. This is not done by
default, but only if the <aclass="reference internal"href="fix_modify.html"><spanclass="doc">fix_modify</span></a> command is used
to assign a temperature compute to this fix that includes such a bias
term. See the doc pages for individual <aclass="reference internal"href="compute.html"><spanclass="doc">compute commands</span></a> to determine which ones include a bias. In
this case, the thermostat works in the following manner: the current
temperature is calculated taking the bias into account, bias is
removed from each atom, thermostatting is performed on the remaining
thermal degrees of freedom, and the bias is added back in.</p>
<hrclass="docutils"/>
<p>Styles with a <em>cuda</em> suffix are functionally the same as the
corresponding style without the suffix. They have been optimized to
run faster, depending on your available hardware, as discussed in
<aclass="reference internal"href="Section_accelerate.html"><spanclass="doc">Section_accelerate</span></a> of the manual. The
accelerated styles take the same arguments and should produce the same
results, except for round-off and precision issues.</p>
<p>These accelerated styles are part of the USER-CUDA package. They are
only enabled if LAMMPS was built with that package. See the <aclass="reference internal"href="Section_start.html#start-3"><spanclass="std std-ref">Making LAMMPS</span></a> section for more info.</p>
<p>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <aclass="reference internal"href="Section_start.html#start-7"><spanclass="std std-ref">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
use the <aclass="reference internal"href="suffix.html"><spanclass="doc">suffix</span></a> command in your input script.</p>
<p>See <aclass="reference internal"href="Section_accelerate.html"><spanclass="doc">Section_accelerate</span></a> of the manual for
more instructions on how to use the accelerated styles effectively.</p>
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