<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Hello Masoud,<br>
<br>
Thank you for the information.<br>
<br>
I did try it but it didn't really work as expected. ( still giving
me Errors)<br>
<br>
Thank you <br>
<br>
Kind Regards,<br>
<br>
Elliot.<br>
<br>
<br>
<br>
<br>
On 12/28/2013 08:35 AM, Masoud Nahali wrote:<br>
</div>
<blockquote
cite="mid:CAM-1hSsYLL9xpA9gkwQepzAMogYCHCqw7qvh08GvwsaPqf20OQ@mail.gmail.com"
type="cite">
<div dir="ltr">
<pre style="color:rgb(0,0,0)"><span style="font-family:'Times New Roman';white-space:normal">Elliot wrote:</span>
</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">
</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>
</pre>
<pre style="color:rgb(0,0,0)"><span style="font-family:arial">
</span></pre>
<pre style="color:rgb(0,0,0)">/path/to/openmpi/bin/mpirun -np 8 /path/to/Quantum-Espresso/bin/pw.x < <a moz-do-not-send="true" href="http://your-input.in">your-input.in</a> > your-output.out</pre>
<pre style="color:rgb(0,0,0)">
</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>
</pre>
<pre><span style="color:rgb(0,0,0);font-family:arial">
</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">
</span></pre>
<pre><span style="color:rgb(0,0,0);font-family:arial">
</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 moz-do-not-send="true"
href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br>
<a moz-do-not-send="true"
href="http://alum.sharif.edu/%7Em_nahali" target="_blank">alum.sharif.edu/~m_nahali</a>
<div><br>
<br>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a>
</pre>
</body>
</html>