forked from lijiext/lammps
478 lines
25 KiB
HTML
478 lines
25 KiB
HTML
|
|
|
|
<!DOCTYPE html>
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
|
<head>
|
|
<meta charset="utf-8">
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
|
|
|
<title>fix ave/spatial/sphere command — LAMMPS documentation</title>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
|
|
|
|
|
<script src="_static/js/modernizr.min.js"></script>
|
|
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav" role="document">
|
|
|
|
<div class="wy-grid-for-nav">
|
|
|
|
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-nav-search">
|
|
|
|
|
|
|
|
<a href="Manual.html" class="icon icon-home"> LAMMPS
|
|
|
|
|
|
|
|
</a>
|
|
|
|
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
|
|
|
|
|
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
|
|
|
|
|
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="Manual.html">LAMMPS</a>
|
|
</nav>
|
|
|
|
|
|
|
|
<div class="wy-nav-content">
|
|
<div class="rst-content">
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html">Docs</a> »</li>
|
|
|
|
<li>fix ave/spatial/sphere command</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="http://lammps.sandia.gov">Website</a>
|
|
<a href="Section_commands.html#comm">Commands</a>
|
|
|
|
</li>
|
|
</ul>
|
|
<hr/>
|
|
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<div class="section" id="fix-ave-spatial-sphere-command">
|
|
<span id="index-0"></span><h1>fix ave/spatial/sphere command<a class="headerlink" href="#fix-ave-spatial-sphere-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>fix ID group-ID ave/spatial/sphere Nevery Nrepeat Nfreq origin_x origin_y origin_z r_min r_max nbins value1 value2 ... keyword args ...
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
|
|
<li>ave/spatial = style name of this fix command</li>
|
|
<li>Nevery = use input values every this many timesteps</li>
|
|
<li>Nrepeat = # of times to use input values for calculating averages</li>
|
|
<li>Nfreq = calculate averages every this many timesteps</li>
|
|
<li>origin_x, origin_y, origin_z = center of the sphere. can be the result of variables or computes (see below)</li>
|
|
<li>r_min = radial distance at which binning begins</li>
|
|
<li>r_max = radial distance at which binning ends</li>
|
|
<li>nbins = number of spherical shells to create between r_min and r_max</li>
|
|
<li>one or more input values can be listed</li>
|
|
<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
|
|
</ul>
|
|
<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
|
|
density/number, density/mass = number or mass density
|
|
c_ID = per-atom vector calculated by a compute with ID
|
|
c_ID[I] = Ith column of per-atom array calculated by a compute with ID
|
|
f_ID = per-atom vector calculated by a fix with ID
|
|
f_ID[I] = Ith column of per-atom array calculated by a fix with ID
|
|
v_name = per-atom vector calculated by an atom-style variable with name
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>zero or more keyword/arg pairs may be appended</li>
|
|
<li>keyword = <em>region</em> or <em>norm</em> or <em>units</em> or <em>ave</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
|
|
</ul>
|
|
<pre class="literal-block">
|
|
<em>region</em> arg = region-ID
|
|
region-ID = ID of region atoms must be in to contribute to spatial averaging
|
|
<em>norm</em> arg = <em>all</em> or <em>sample</em>
|
|
<em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
|
|
<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
|
|
one = output new average value every Nfreq steps
|
|
running = output cumulative average of all previous Nfreq steps
|
|
window M = output average of M most recent Nfreq steps
|
|
<em>file</em> arg = filename
|
|
filename = file to write results to
|
|
<em>overwrite</em> arg = none = overwrite output file with only latest output
|
|
<em>title1</em> arg = string
|
|
string = text to print as 1st line of output file
|
|
<em>title2</em> arg = string
|
|
string = text to print as 2nd line of output file
|
|
<em>title3</em> arg = string
|
|
string = text to print as 3rd line of output file
|
|
</pre>
|
|
</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>fix 1 all ave/spatial/sphere 10000 1 10000 0.5 0.5 0.5 0.1 0.5 5 density/number vx vy vz units reduced title1 "My output values"
|
|
fix 1 flow ave/spatial/sphere 100 10 1000 20.0 20.0 20.0 0.0 20.0 20 vx vz norm sample file vel.profile
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
|
|
<p>Use one or more per-atom vectors as inputs every few timesteps, bin
|
|
their values spatially into spherical shells based on current atom
|
|
coordinates, and average the bin values over longer timescales. The
|
|
resulting bin averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
|
|
<p>The group specified with the command means only atoms within the group
|
|
contribute to bin averages. If the <em>region</em> keyword is used, the atom
|
|
must be in both the group and the specified geometric
|
|
<a class="reference internal" href="region.html"><em>region</em></a> in order to contribute to bin averages.</p>
|
|
<p>Each listed value can be an atom attribute (position, velocity, force
|
|
component), a mass or number density, or the result of a
|
|
<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
|
|
atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>. In the latter cases, the
|
|
compute, fix, or variable must produce a per-atom quantity, not a
|
|
global quantity. If you wish to time-average global quantities from a
|
|
compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
|
|
<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
|
|
which have the word <em>atom</em> in their style name. See the doc pages for
|
|
individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
|
|
quantities. <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
|
|
ones that can be used with this fix since all other styles of variable
|
|
produce global quantities.</p>
|
|
<p>The per-atom values of each input vector are binned and averaged
|
|
independently of the per-atom values in other input vectors.</p>
|
|
<p><em>Nbins</em> specifies the number of spherical shells which will be created
|
|
between r_min and r_max centered at (origin_x, origin_y, origin_z).</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">This fix works by creating an array of size Nbins by Nvalues on
|
|
each processor. Nbins is the total number of bins; Nvalues is the
|
|
number of input values specified. Each processor loops over its
|
|
atoms, tallying its values to the appropriate bin. Then the entire
|
|
array is summed across all processors. This means that using a large
|
|
number of bins will incur an overhead in memory and computational cost
|
|
(summing across processors), so be careful to use reasonable numbers
|
|
of bins.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
|
|
timesteps the input values will be used to bin them and contribute to
|
|
the average. The final averaged quantities are generated on timesteps
|
|
that are a multiples of <em>Nfreq</em>. The average is over <em>Nrepeat</em>
|
|
quantities, computed in the preceding portion of the simulation every
|
|
<em>Nevery</em> timesteps. <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
|
|
<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.
|
|
Also, the timesteps
|
|
contributing to the average value cannot overlap,
|
|
i.e. Nrepeat*Nevery can not exceed Nfreq.</p>
|
|
<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
|
|
timesteps 90,92,94,96,98,100 will be used to compute the final average
|
|
on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on
|
|
timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time
|
|
averaging is done; values are simply generated on timesteps
|
|
100,200,etc.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>origin_x</em>, <em>origin_y</em>, and <em>origin_z</em> parameters may be specified
|
|
by either a compute or a variable. This allows, for example, the
|
|
center of the spherical bins to be attached to the center of mass of a
|
|
group of atoms. If a variable origin is used and periodic boundary
|
|
conditions are in effect, then the origin will be wrapped across
|
|
periodic boundaries whenever it changes so that it is always inside
|
|
the simulation box.</p>
|
|
<hr class="docutils" />
|
|
<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
|
|
Note that other atom attributes (including atom postitions x,y,z) can
|
|
be used as inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
|
|
an input value from that compute.</p>
|
|
<p>The <em>density/number</em> value means the number density is computed in
|
|
each bin, i.e. a weighting of 1 for each atom. The <em>density/mass</em>
|
|
value means the mass density is computed in each bin, i.e. each atom
|
|
is weighted by its mass. The resulting density is normalized by the
|
|
volume of the bin so that units of number/volume or density are
|
|
output. See the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the
|
|
definition of density for each choice of units, e.g. gram/cm^3.
|
|
The bin volume will always be calculated in box units, independent
|
|
of the use of the <em>units</em> keyword in this command.</p>
|
|
<p>If a value begins with “<a href="#id1"><span class="problematic" id="id2">c_</span></a>”, a compute ID must follow which has been
|
|
previously defined in the input script. If no bracketed integer is
|
|
appended, the per-atom vector calculated by the compute is used. If a
|
|
bracketed integer is appended, the Ith column of the per-atom array
|
|
calculated by the compute is used. Users can also write code for
|
|
their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
|
|
<p>If a value begins with “<a href="#id3"><span class="problematic" id="id4">f_</span></a>”, a fix ID must follow which has been
|
|
previously defined in the input script. If no bracketed integer is
|
|
appended, the per-atom vector calculated by the fix is used. If a
|
|
bracketed integer is appended, the Ith column of the per-atom array
|
|
calculated by the fix is used. Note that some fixes only produce
|
|
their values on certain timesteps, which must be compatible with
|
|
<em>Nevery</em>, else an error results. Users can also write code for their
|
|
own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
|
|
<p>If a value begins with “<a href="#id5"><span class="problematic" id="id6">v_</span></a>”, a variable name must follow which has
|
|
been previously defined in the input script. Variables of style
|
|
<em>atom</em> can reference thermodynamic keywords and various per-atom
|
|
attributes, or invoke other computes, fixes, or variables when they
|
|
are evaluated, so this is a very general means of generating per-atom
|
|
quantities to spatially average.</p>
|
|
<hr class="docutils" />
|
|
<p>Additional optional keywords also affect the operation of this fix.
|
|
The <em>region</em> keyword was discussed above.</p>
|
|
<p>The <em>norm</em> keyword affects how averaging is done for the output
|
|
produced every <em>Nfreq</em> timesteps. For an <em>all</em> setting, a bin
|
|
quantity is summed over all atoms in all <em>Nrepeat</em> samples, as is the
|
|
count of atoms in the bin. The printed value for the bin is
|
|
Total-quantity / Total-count. In other words it is an average over
|
|
the entire <em>Nfreq</em> timescale.</p>
|
|
<p>For a <em>sample</em> setting, the bin quantity is summed over atoms for only
|
|
a single sample, as is the count, and a “average sample value” is
|
|
computed, i.e. Sample-quantity / Sample-count. The printed value for
|
|
the bin is the average of the <em>Nrepeat</em> “average sample values”, In
|
|
other words it is an average of an average.</p>
|
|
<p>The <em>ave</em> keyword determines how the bin values produced every <em>Nfreq</em>
|
|
steps are averaged with bin values produced on previous steps that
|
|
were multiples of <em>Nfreq</em>, before they are accessed by another output
|
|
command or written to a file.</p>
|
|
<p>If the <em>ave</em> setting is <em>one</em>, then the bin values produced on
|
|
timesteps that are multiples of <em>Nfreq</em> are independent of each other;
|
|
they are output as-is without further averaging.</p>
|
|
<p>If the <em>ave</em> setting is <em>running</em>, then the bin values produced on
|
|
timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
|
|
cumulative sense before being output. Each output bin value is thus
|
|
the average of the bin value produced on that timestep with all
|
|
preceding values for the same bin. This running average begins when
|
|
the fix is defined; it can only be restarted by deleting the fix via
|
|
the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
|
|
re-specifying it.</p>
|
|
<p>If the <em>ave</em> setting is <em>window</em>, then the bin values produced on
|
|
timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
|
|
a moving “window” of time, so that the last M values for the same bin
|
|
are used to produce the output. E.g. if M = 3 and Nfreq = 1000, then
|
|
the output on step 10000 will be the average of the individual bin
|
|
values on steps 8000,9000,10000. Outputs on early steps will average
|
|
over less than M values if they are not available.</p>
|
|
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
|
for the sphere origin and the two radial lengths. For orthogonal
|
|
simulation boxes, any of the 3 options may be used. For
|
|
non-orthogonal (triclinic) simulation boxes, only the <em>reduced</em> option
|
|
may be used.</p>
|
|
<p>A <em>box</em> value selects standard distance units as defined by the
|
|
<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
|
|
A <em>lattice</em> value means the distance units are in lattice spacings.
|
|
The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
|
|
define the lattice spacing.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The <em>lattice</em> style may only be used if the lattice spacing is
|
|
the same in each direction.</p>
|
|
</div>
|
|
<p>A <em>reduced</em> value means normalized unitless values between 0 and 1,
|
|
which represent the lower and upper faces of the simulation box
|
|
respectively. Thus an <em>origin</em> value of 0.5 means the center of the
|
|
box in any dimension.</p>
|
|
<p>The <em>file</em> keyword allows a filename to be specified. Every <em>Nfreq</em>
|
|
timesteps, a section of bin info will be written to a text file in the
|
|
following format. A line with the timestep and number of bin is
|
|
written. Then one line per bin is written, containing the bin ID
|
|
(1-N), the coordinate of the center of the bin, the number of atoms in
|
|
the bin, and one or more calculated values. The number of values in
|
|
each line corresponds to the number of values specified in the fix
|
|
ave/spatial command. The number of atoms and the value(s) are average
|
|
quantities. If the value of the <em>units</em> keyword is <em>box</em> or
|
|
<em>lattice</em>, the “coord” is printed in box units. If the value of the
|
|
<em>units</em> keyword is <em>reduced</em>, the “coord” is printed in reduced units
|
|
(0-1).</p>
|
|
<p>The <em>overwrite</em> keyword will continuously overwrite the output file
|
|
with the latest output, so that it only contains one timestep worth of
|
|
output. This option can only be used with the <em>ave running</em> setting.</p>
|
|
<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
|
|
the strings that will be printed as the first 3 lines of the output
|
|
file, assuming the <em>file</em> keyword was used. LAMMPS uses default
|
|
values for each of these, so they do not need to be specified.</p>
|
|
<p>By default, these header lines are as follows:</p>
|
|
<div class="highlight-python"><div class="highlight"><pre><span class="c"># Spatial-averaged data for fix ID and group name</span>
|
|
<span class="c"># Timestep Number-of-bins</span>
|
|
<span class="c"># Bin r Count value1 value2 ...</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>In the first line, ID and name are replaced with the fix-ID and group
|
|
name. The second line describes the two values that are printed at
|
|
the first of each section of output. In the third line the values are
|
|
replaced with the appropriate fields from the fix ave/spatial command.
|
|
The Coord2 and Coord3 entries in the third line only appear for 2d and
|
|
3d bins respectively. For 1d bins, the word Coord1 is replaced by
|
|
just Coord.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
|
|
<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
|
|
are relevant to this fix.</p>
|
|
<p>This fix computes a global array of values which can be accessed by
|
|
various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. The values can
|
|
only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
|
|
is when averaging is performed. The global array has # of rows =
|
|
Nbins and # of columns = 2+Nvalues. The first column contains the
|
|
radius at the center of the shell. For units <em>reduced</em>, this is in
|
|
reduced units, while for units <em>box</em> and <em>lattice</em> this is in box
|
|
units. The next column has the count of atoms in that bin, and the
|
|
remaining columns are the Nvalue quantities. When the array is
|
|
accessed with an I that exceeds the current number of bins, than a 0.0
|
|
is returned by the fix instead of an error. The array values
|
|
calculated by this fix are “intensive”, since they are already
|
|
normalized by the count of atoms in each bin.</p>
|
|
<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
|
|
the <a class="reference internal" href="run.html"><em>run</em></a> command. This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
|
|
<p>When the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then the number
|
|
of bins must remain the same during the simulation, so that the
|
|
appropriate averaging can be done. This will be the case if the
|
|
simulation box size doesn’t change or if the <em>units</em> keyword is set to
|
|
<em>reduced</em>.</p>
|
|
<p>This style is part of the USER-MISC package. It is only enabled if
|
|
LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
|
|
</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.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
|
|
<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
|
|
<a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,</p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
|
|
<p>The option defaults are norm = all, ave = one, units = lattice, no
|
|
file output, and title 1,2,3 = strings as described above.</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© Copyright 2013 Sandia Corporation.
|
|
</p>
|
|
</div>
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
</footer>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
</section>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
var DOCUMENTATION_OPTIONS = {
|
|
URL_ROOT:'./',
|
|
VERSION:'',
|
|
COLLAPSE_INDEX:false,
|
|
FILE_SUFFIX:'.html',
|
|
HAS_SOURCE: true
|
|
};
|
|
</script>
|
|
<script type="text/javascript" src="_static/jquery.js"></script>
|
|
<script type="text/javascript" src="_static/underscore.js"></script>
|
|
<script type="text/javascript" src="_static/doctools.js"></script>
|
|
<script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" src="_static/js/theme.js"></script>
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
jQuery(function () {
|
|
SphinxRtdTheme.StickyNav.enable();
|
|
});
|
|
</script>
|
|
|
|
|
|
</body>
|
|
</html> |