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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13806 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
2015-07-30 16:49:30 +00:00
parent 311649293d
commit 3159a0ca45
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doc/python.html
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@ -181,13 +181,13 @@ def loop(lmpptr,N,cut0):
<div class="highlight-python"><div class="highlight"><pre><span class="c"># loop N times, increasing cutoff each time</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre>for i in range(N):
cut = cut0 + i*0.1
lmp.set_variable(&quot;cut&quot;,cut) # set a variable in LAMMPS
lmp.command(&quot;pair_style lj/cut $*cut*&quot;) # LAMMPS commands
lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)
lmp.command(&quot;run 100&quot;)
&quot;&quot;&quot;
<div class="highlight-python"><div class="highlight"><pre> for i in range(N):
cut = cut0 + i*0.1
lmp.set_variable(&quot;cut&quot;,cut) # set a variable in LAMMPS
lmp.command(&quot;pair_style lj/cut $*cut*&quot;) # LAMMPS commands
lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)
lmp.command(&quot;run 100&quot;)
&quot;&quot;&quot;
</pre></div>
</div>
</div>
@ -425,19 +425,19 @@ which loads and runs the following function from examples/python/funcs.py:</p>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">N</span><span class="p">):</span>
<span class="n">cut</span> <span class="o">=</span> <span class="n">cut0</span> <span class="o">+</span> <span class="n">i</span><span class="o">*</span><span class="mf">0.1</span>
<span class="n">cut</span> <span class="o">=</span> <span class="n">cut0</span> <span class="o">+</span> <span class="n">i</span><span class="o">*</span><span class="mf">0.1</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre>lmp.set_variable(&quot;cut&quot;,cut) # set a variable in LAMMPS
lmp.command(&quot;pair_style lj/cut $*cut*&quot;) # LAMMPS command
#lmp.command(&quot;pair_style lj/cut %d&quot; % cut) # LAMMPS command option
<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span><span class="o">.</span><span class="n">set_variable</span><span class="p">(</span><span class="s">&quot;cut&quot;</span><span class="p">,</span><span class="n">cut</span><span class="p">)</span> <span class="c"># set a variable in LAMMPS</span>
<span class="n">lmp</span><span class="o">.</span><span class="n">command</span><span class="p">(</span><span class="s">&quot;pair_style lj/cut $*cut*&quot;</span><span class="p">)</span> <span class="c"># LAMMPS command</span>
<span class="c">#lmp.command(&quot;pair_style lj/cut %d&quot; % cut) # LAMMPS command option</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre>lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;) # ditto
lmp.command(&quot;run 10&quot;) # ditto
pe = lmp.extract_compute(&quot;thermo_pe&quot;,0,0) # extract total PE from LAMMPS
print &quot;PE&quot;,pe/natoms,thresh
if pe/natoms &lt; thresh: return
lmp.command(&quot;run 10&quot;) # ditto
pe = lmp.extract_compute(&quot;thermo_pe&quot;,0,0) # extract total PE from LAMMPS
print &quot;PE&quot;,pe/natoms,thresh
if pe/natoms &lt; thresh: return
</pre></div>
</div>
<p>with these input script commands:</p>