chunk doc pages
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15534 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -2333,7 +2333,7 @@ velocity:</p>
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</ol>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">com</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<ol class="arabic simple" start="4">
|
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|
||||
@ -180,7 +180,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
|
||||
command, for example:</p>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">angmom</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
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</pre></div>
|
||||
</div>
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<p><strong>Output info:</strong></p>
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|
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@ -178,7 +178,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
|
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command, for example:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">com</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
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</pre></div>
|
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</div>
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<p><strong>Output info:</strong></p>
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|
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@ -183,7 +183,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
|
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command, for example:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">dipole</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
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||||
</pre></div>
|
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</div>
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<p><strong>Output info:</strong></p>
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|
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@ -179,7 +179,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
|
||||
command, for example:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
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<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">inertia</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
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</pre></div>
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</div>
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<p><strong>Output info:</strong></p>
|
||||
|
||||
@ -215,7 +215,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
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||||
command, for example:</p>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
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<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">com</span><span class="o">/</span><span class="n">msd</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
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</pre></div>
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</div>
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<p><strong>Output info:</strong></p>
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@ -178,11 +178,11 @@ how they are set for each atom. You can reset the image flags
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<p>The simplest way to output the results of the compute omega/chunk
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calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>
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command, for example:</p>
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<pre class="literal-block">
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compute cc1 all chunk/atom molecule
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compute myChunk all omega/chunk cc1
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fix 1 all ave/time 100 1 100 c_myChunk<strong>*</strong> file tmp.out mode vector
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</pre>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
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<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">omega</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
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||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
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||||
</pre></div>
|
||||
</div>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a global array where the number of rows = the
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number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command. The number of columns =
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@ -193,9 +193,9 @@ will be in unitless reduced units (0-1).</p>
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calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>
|
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command, for example:</p>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
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<span class="n">compute</span> <span class="n">myChunk1</span> <span class="nb">all</span> <span class="nb">property</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
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<span class="n">compute</span> <span class="n">myChunk1</span> <span class="nb">all</span> <span class="nb">property</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span> <span class="n">count</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk2</span> <span class="nb">all</span> <span class="n">com</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk1</span> <span class="n">c_myChunk2</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk1</span> <span class="n">c_myChunk2</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<p><strong>Output info:</strong></p>
|
||||
|
||||
@ -179,7 +179,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
|
||||
command, for example:</p>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">torque</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<p><strong>Output info:</strong></p>
|
||||
|
||||
@ -169,7 +169,7 @@ calculation to a file is to use the <a class="reference internal" href="fix_ave_
|
||||
command, for example:</p>
|
||||
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">cc1</span> <span class="nb">all</span> <span class="n">chunk</span><span class="o">/</span><span class="n">atom</span> <span class="n">molecule</span>
|
||||
<span class="n">compute</span> <span class="n">myChunk</span> <span class="nb">all</span> <span class="n">vcm</span><span class="o">/</span><span class="n">chunk</span> <span class="n">cc1</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">time</span> <span class="mi">100</span> <span class="mi">1</span> <span class="mi">100</span> <span class="n">c_myChunk</span><span class="p">[</span><span class="o">*</span><span class="p">]</span> <span class="n">file</span> <span class="n">tmp</span><span class="o">.</span><span class="n">out</span> <span class="n">mode</span> <span class="n">vector</span>
|
||||
</pre></div>
|
||||
</div>
|
||||
<p><strong>Output info:</strong></p>
|
||||
|
||||
@ -2297,7 +2297,7 @@ fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out :pre
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all com/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
(4) Total force on each molecule and ave/max across all molecules:
|
||||
|
||||
|
||||
@ -64,7 +64,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all angmom/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -62,7 +62,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all com/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -67,7 +67,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all dipole/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -63,7 +63,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all inertia/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -97,7 +97,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all com/msd cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -64,7 +64,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all omega/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -86,9 +86,9 @@ calculation to a file is to use the "fix ave/time"_fix_ave_time.html
|
||||
command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk1 all property/chunk cc1
|
||||
compute myChunk1 all property/chunk cc1 count
|
||||
compute myChunk2 all com/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -63,7 +63,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all torque/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
@ -54,7 +54,7 @@ command, for example:
|
||||
|
||||
compute cc1 all chunk/atom molecule
|
||||
compute myChunk all vcm/chunk cc1
|
||||
fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector :pre
|
||||
fix 1 all ave/time 100 1 100 c_myChunk\[*\] file tmp.out mode vector :pre
|
||||
|
||||
[Output info:]
|
||||
|
||||
|
||||
Reference in New Issue
Block a user