<div dir="ltr"><pre style="color:rgb(0,0,0)"><span style="font-family:'Times New Roman';white-space:normal">Elliot wrote:</span><br></pre><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<span style="font-family:arial">Hello,<br></span>Can someone please help me incorporate my prepared job to be ran on a<br> cluster into the script(run_example) that is used to ran Quantum<br> Espresso calculations on a cluster. <span style="color:rgb(0,0,0)">I'm working with a 128 core cluster and I would like to use 8 cores.</span></blockquote>
<div><br></div><div><br></div><div>a short reply:</div><div><br></div><div>your input:</div><pre style="color:rgb(0,0,0)">outdir = '/path/to/your/folder/tmp/' </pre><pre style="color:rgb(0,0,0)"><span style="font-family:arial">pseudo_dir = '</span><span style="font-family:arial">/path/to/pseudo/</span><span style="font-family:arial">'</span></pre>
<pre style="color:rgb(0,0,0)"><span style="font-family:arial"><br></span></pre><pre style="color:rgb(0,0,0)"><span style="font-family:arial">a command to run pw.x in parallel (without the script):</span><br></pre><pre style="color:rgb(0,0,0)">
<span style="font-family:arial"><br></span></pre><pre style="color:rgb(0,0,0)">/path/to/openmpi/bin/mpirun -np 8 /path/to/Quantum-Espresso/bin/pw.x < <a href="http://your-input.in">your-input.in</a> > your-output.out</pre>
<pre style="color:rgb(0,0,0)"><br></pre><pre style="color:rgb(0,0,0)">Also you can set your <span style="font-family:arial">environment_variables to run the examples using the script. In this case you should revise the following line to run the examples in parallel.</span></pre>
<pre><font color="#000000" face="arial">PARA_PREFIX="</font><span style="color:rgb(0,0,0);font-family:arial">/path/to/openmpi/bin/mpirun -np 8</span><span style="color:rgb(0,0,0);font-family:arial">" </span><br>
</pre><pre><span style="color:rgb(0,0,0);font-family:arial"><br></span></pre><pre><span style="color:rgb(0,0,0);font-family:arial">ps*</span></pre><pre><span style="color:rgb(0,0,0);font-family:arial">if you have already defined your paths in the .bashrc you won't need to write "/path/to/..." in above lines.</span></pre>
<pre><span style="color:rgb(0,0,0);font-family:arial"><br></span></pre><pre><span style="color:rgb(0,0,0);font-family:arial"><br></span></pre><pre style="color:rgb(0,0,0)"><span style="font-family:arial"> </span></pre><div>
                                                                            Best Wishes, m<br><br>                                                                        <br> <br><br><br>----------------------------------------<br>
Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br><a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div>
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