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  <div class="section" id="compute-temp-region-command">
<span id="index-0"></span><h1>compute temp/region command<a class="headerlink" href="#compute-temp-region-command" title="Permalink to this headline">¶</a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/region region-ID
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>temp/region = style name of this compute command</li>
<li>region-ID = ID of region to use for choosing atoms</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute mine flow temp/region boundary
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>Define a computation that calculates the temperature of a group of
atoms in a geometric region.  This can be useful for thermostatting
one portion of the simulation box.  E.g. a McDLT simulation where one
side is cooled, and the other side is heated.  A compute of this style
can be used by any command that computes a temperature,
e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, etc.</p>
<p>Note that a <em>region</em>-style temperature can be used to thermostat with
<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, but should probably not be used with
Nose/Hoover style fixes (<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>), if the
degrees-of-freedom included in the computed T varies with time.</p>
<p>The temperature is calculated by the formula KE = dim/2 N k T, where
KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
in both the group and region, k = Boltzmann constant, and T =
temperature.</p>
<p>A kinetic energy tensor, stored as a 6-element vector, is also
calculated by this compute for use in the computation of a pressure
tensor.  The formula for the components of the tensor is the same as
the above formula, except that v^2 is replaced by vx*vy for the xy
component, etc.  The 6 components of the vector are ordered xx, yy,
zz, xy, xz, yz.</p>
<p>The number of atoms contributing to the temperature is calculated each
time the temperature is evaluated since it is assumed atoms can
enter/leave the region.  Thus there is no need to use the <em>dynamic</em>
option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command for this
compute style.</p>
<p>The removal of atoms outside the region by this fix is essentially
computing the temperature after a &#8220;bias&#8221; has been removed, which in
this case is the velocity of any atoms outside the region.  If this
compute is used with a fix command that performs thermostatting then
this bias will be subtracted from each atom, thermostatting of the
remaining thermal velocity will be performed, and the bias will be
added back in.  Thermostatting fixes that work in this way include
<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.  This means any of the thermostatting
fixes can operate on a geometric region of atoms, as defined by this
compute.</p>
<p>Unlike other compute styles that calculate temperature, this compute
does not subtract out degrees-of-freedom due to fixes that constrain
motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because those degrees of freedom
(e.g. a constrained bond) could apply to sets of atoms that straddle
the region boundary, and hence the concept is somewhat ill-defined.
If needed the number of subtracted degrees-of-freedom can be set
explicitly using the <em>extra</em> option of the
<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
a discussion of different ways to compute temperature and perform
thermostatting.</p>
<p><strong>Output info:</strong></p>
<p>This compute calculates a global scalar (the temperature) and a global
vector of length 6 (KE tensor), which can be accessed by indices 1-6.
These values can be used by any command that uses global scalar or
vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
options.</p>
<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
vector values are &#8220;extensive&#8221;.</p>
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
<blockquote>
<div>none</div></blockquote>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
<p><strong>Default:</strong> none</p>
</div>
</div>


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			`<div class="section" id="compute-temp-region-command">`
			`<span id="index-0"></span><h1>compute temp/region command<a class="headerlink" href="#compute-temp-region-command" title="Permalink to this headline">¶</a></h1>`
			`<div class="section" id="syntax">`
			`<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>`
			`<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/region region-ID`
			`</pre></div>`
			`</div>`
			`<ul class="simple">`
			`<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>`
			`<li>temp/region = style name of this compute command</li>`
			`<li>region-ID = ID of region to use for choosing atoms</li>`
			`</ul>`
			`</div>`
			`<div class="section" id="examples">`
			`<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>`
			`<div class="highlight-python"><div class="highlight"><pre>compute mine flow temp/region boundary`
			`</pre></div>`
			`</div>`
			`</div>`
			`<div class="section" id="description">`
			`<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>`
			`<p>Define a computation that calculates the temperature of a group of`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00			`atoms in a geometric region. This can be useful for thermostatting`
			`one portion of the simulation box. E.g. a McDLT simulation where one`
			`side is cooled, and the other side is heated. A compute of this style`
			`can be used by any command that computes a temperature,`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, etc.</p>`
			`<p>Note that a <em>region</em>-style temperature can be used to thermostat with`
			`<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, but should probably not be used with`
			`Nose/Hoover style fixes (<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>), if the`
			`degrees-of-freedom included in the computed T varies with time.</p>`
			`<p>The temperature is calculated by the formula KE = dim/2 N k T, where`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00			`KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),`
			`dim = 2 or 3 = dimensionality of the simulation, N = number of atoms`
			`in both the group and region, k = Boltzmann constant, and T =`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`temperature.</p>`
			`<p>A kinetic energy tensor, stored as a 6-element vector, is also`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-12-04 07:58:11 +08:00			`calculated by this compute for use in the computation of a pressure`
			`tensor. The formula for the components of the tensor is the same as`
			`the above formula, except that v^2 is replaced by vx*vy for the xy`
			`component, etc. The 6 components of the vector are ordered xx, yy,`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`zz, xy, xz, yz.</p>`
			`<p>The number of atoms contributing to the temperature is calculated each`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@283 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2007-02-10 05:40:32 +08:00			`time the temperature is evaluated since it is assumed atoms can`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`enter/leave the region. Thus there is no need to use the <em>dynamic</em>`
			`option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command for this`
			`compute style.</p>`
			`<p>The removal of atoms outside the region by this fix is essentially`
			`computing the temperature after a “bias” has been removed, which in`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1588 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2008-03-12 00:37:01 +08:00			`this case is the velocity of any atoms outside the region. If this`
			`compute is used with a fix command that performs thermostatting then`
			`this bias will be subtracted from each atom, thermostatting of the`
			`remaining thermal velocity will be performed, and the bias will be`
			`added back in. Thermostatting fixes that work in this way include`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>. This means any of the thermostatting`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1588 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2008-03-12 00:37:01 +08:00			`fixes can operate on a geometric region of atoms, as defined by this`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`compute.</p>`
			`<p>Unlike other compute styles that calculate temperature, this compute`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8200 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-06-02 00:41:20 +08:00			`does not subtract out degrees-of-freedom due to fixes that constrain`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>. This is because those degrees of freedom`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12978 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-01-21 07:22:38 +08:00			`(e.g. a constrained bond) could apply to sets of atoms that straddle`
			`the region boundary, and hence the concept is somewhat ill-defined.`
			`If needed the number of subtracted degrees-of-freedom can be set`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`explicitly using the <em>extra</em> option of the`
			`<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>`
			`<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6809 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-08-26 01:01:01 +08:00			`a discussion of different ways to compute temperature and perform`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`thermostatting.</p>`
			`<p><strong>Output info:</strong></p>`
			`<p>This compute calculates a global scalar (the temperature) and a global`
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2009-12-04 07:58:11 +08:00			`vector of length 6 (KE tensor), which can be accessed by indices 1-6.`
			`These values can be used by any command that uses global scalar or`
'' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-30 22:53:28 +08:00			`vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output`
			`options.</p>`
			`<p>The scalar value calculated by this compute is “intensive”. The`
			`vector values are “extensive”.</p>`
			`<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>. The`
			`vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>`
			`</div>`
			`<div class="section" id="restrictions">`
			`<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>`
			`<blockquote>`
			`<div>none</div></blockquote>`
			`</div>`
			`<div class="section" id="related-commands">`
			`<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>`
			`<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>`
			`<p><strong>Default:</strong> none</p>`
			`</div>`
			`</div>`


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