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<div><span></span>Dear Amir,</div><div> As following shows, the output of pw.x will give the information how many cores you use.</div><div>if you used "<span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> mpirun -np 4 pw.x < INPUT_FILE > OUTPUT_FILE " and found that "</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> Parallel version (MPI), running on XXX processors", where XXX does not equal 4, then you should contact the administrator of your machine and ask for help about the installation of MPI or other related some softwares providing parallelization environment. I am afraid if you has installed the parallizated related software, such as openMPI, intelMPI, etc.</span></div><div>*****************************************************************************************</div><div> Program PWSCF v.5.1 starts on 25Oct2015 at 10:29:56<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL http://www.quantum-espresso.org",<br> in publications or presentations arising from this work. More details at<br> http://www.quantum-espresso.org/quote<br><br> Parallel version (MPI), <font color="#ff0000">running on 40 processors</font><br> R & G space division: proc/nbgrp/npool/nimage = 40<br> Waiting for input...<br> Reading input from standard input<br></div>
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<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div>Jiqiang </div><div><br></div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:amzf5@mail.missouri.edu">Mofrad, Amir Mehdi (MU-Student)</a></div><div><b>Date:</b> 2015-11-06 13:10</div><div><b>To:</b> <a href="mailto:pw_forum@pwscf.org">PWSCF Forum</a></div><div><b>Subject:</b> Re: [Pw_forum] Parallelization</div></div></div><div><div>Dear Jiqiang,</div>
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<div>Thank you for your reply. The problem is that I have never done parallelization in quantum espresso before so I don't have an output file to look at either. I have read the documentations and they were ambiguous and vague and were not really helpful. I would appreciate it if you give me some instructions on how you do parallelization yourself, i.e the input file, output file, commands, and etc.</div>
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<div>Best, </div>
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<div>Amir M. Mofrad</div>
<div>University of Missouri</div>
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<div>From: pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of jqli14 <jqli14@fudan.edu.cn></div>
<div>Sent: Thursday, November 5, 2015 6:34 PM</div>
<div>To: PWSCF Forum</div>
<div>Subject: Re: [Pw_forum] Parallelization</div>
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<div>Dear Amir,</div>
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<div> You should check the processor information in the output firstly and verify whether nproc is 2, 4 or 8. If it is all right, then make sure that your paralellization environment is okay. Did you run any other paralellized code on your machine sucessfully before?</div>
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<div>Jiqiang Li</div>
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<div>>Dear QE users,</div>
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<div>>Can anyone tell me how to do scf calculations in parallel? I have done an scf calculation on one processor and now I want to do it on 2, 4, and 8 processors. One on processor it took 14 minutes to finish, however, when I run it on 2, 4, 8 it takes forever (it really never finishes). I use the following command " mpirun -np 4 pw.x -inp INPUT_FILE |tee OUTPUT_FILE ".</div>
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<div>>Any help would be thoroughly appreciated.</div>
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<div>>Best,</div>
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<div>>Amir M. Mofrad</div>
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<div>>University of Missouri</div>
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