<div dir="ltr"><div><div>Dear Joshua,<br><br></div>Thanks for your tip. Unfortunately, restarting with a different number of processes is not working for me. I want to migrate the execution between different machines, but at first I'm trying to stop the computation and restart it at the same machine, just with a different number of processes. If I succeed in this scenario, I'll move to migration. The version I'm working on is the latest, 5.3.0, compiled on a Centos7 machine with gfortran 4.8.5 and OpenMPI 1.10.0. <br><br></div><div>The CONTROL namelist of my input file is like this:<br></div><div><br>&CONTROL<br> prefix = "migration",<br> restart_mode = "from_scratch",<br> wf_collect = .TRUE.,<br> outdir = "./scratch/",<br> pseudo_dir = "./pseudopotentials.d",<br>/<br></div><div>(you can find the full version here: <a href="http://pastebin.com/rxN7KCq3">http://pastebin.com/rxN7KCq3</a>)<br></div><div><br></div>I started the execution with the following command:<br><div><div><br>$ mpirun -np 2 ~/quantum/install/pw.x -inp <a href="http://test_4.in">test_4.in</a> > test_4.out<br><br></div><div>I left it running for a few minutes. Then, I stopped the calculation with:<br><br>$ touch migration.EXIT<br></div><div><br></div><div>At the output file test_4.out, I can see that the execution went up to the sixth iteration:<br><br>iteration # 6 ecut= 25.00 Ry beta=0.30<br> Davidson diagonalization with overlap<br> ethr = 2.90E-04, avg # of iterations = 1.0<br><br></div><div>(full output here: <a href="http://pastebin.com/8YhkWTmr">http://pastebin.com/8YhkWTmr</a>)<br></div><div><br></div><div>From a previous run, I know that there are 28 iterations. After that, I altered the CONTROL namelist for this:<br><br>&CONTROL<br> prefix = "migration",<br> restart_mode = "restart",<br> wf_collect = .TRUE.,<br> outdir = "./scratch/",<br> pseudo_dir = "./pseudopotentials.d",<br>/<br><br></div><div>I restarted the execution with the following command:<br><br>$ mpirun -np 4 ~/quantum/install/pw.x -inp <a href="http://test_4.in">test_4.in</a> > test_4_migration.out<br><br></div><div>As you can see, instead of 2 processes, I'm setting 4 in the second run. Using the linux tool 'top', I can see that four processes were created. The program seems to find the right iteration, since the output file test_4_migration.out contains the following:<br><br>Starting wfc from file<br> Calculation restarted from scf iteration # 7<br> total cpu time spent up to now is 3.3 secs<br> per-process dynamical memory: 44.9 Mb<br></div><div>(full output here: <a href="http://pastebin.com/GfBBqxYJ">http://pastebin.com/GfBBqxYJ</a>)<br></div><div><br></div><div>But even after several minutes, no new iterations are appended to the file. And no error messages either. Am I missing something?<br></div><div><br></div><div>Cheers,<br></div><div><br><div><div>---------------------------------------------------<br>Name: Joaquim José Xavier<br>Institution: Faculdade de Educação, Ciências, e Letras do Sertão Central - Quixadá - Ceará - Brasil<br><a href="http://www.uece.br/feclesc/" target="_blank">http://www.uece.br/feclesc/</a><br>---------------------------------------------------</div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 8, 2016 at 5:12 PM, Joshua Davis <span dir="ltr"><<a href="mailto:davis101@chemistry.msu.edu" target="_blank">davis101@chemistry.msu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Joaquim,</div><div><br></div>you may want to look up the "wfcollect" option under &CONTROL<div><br></div><div><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#__top__" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#__top__</a><span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Joshua Davis</div><div>Michigan State University</div></font></span></div><div class="HOEnZb"><div class="h5"><br><div class="gmail_quote"><div dir="ltr">On Tue, Mar 8, 2016 at 2:11 PM Malicious Scientist <<a href="mailto:scientist.malicious@gmail.com" target="_blank">scientist.malicious@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear Nicola,<br><br></div>Sorry, my mistake. <br><br>---------------------------------------------------<br></div>Name: Joaquim José Xavier<br></div>Institution: Faculdade de Educação, Ciências, e Letras do Sertão Central - Quixadá - Ceará - Brasil<br><a href="http://www.uece.br/feclesc/" target="_blank">http://www.uece.br/feclesc/</a><br>---------------------------------------------------</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 8, 2016 at 3:42 PM, Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Malicious,<br>
<br>
PLEASE see the posting guidelines:<br>
<a href="http://www.quantum-espresso.org/forum/#1.0" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/forum/#1.0</a><br>
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*Sign your post with your name and affiliation.*<br>
<br>
nicola<br>
<div><div><br>
<br>
<br>
On 08/03/2016 19:37, Malicious Scientist wrote:<br>
> Hello Community,<br>
><br>
> I would like to know if it is possible top stop a pw.x run, copy to<br>
> files to a different machine, and then restart the computation.<br>
><br>
> For example, to stop the execution, I would create a $prefix.EXIT file<br>
> on the working directory (just like described at<br>
> <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html</a>).<br>
><br>
> After that, I would copy the entire working directory, including the<br>
> scratch dir, to a remote server with the same version of QE installed.<br>
> Then I would restart the computation setting the 'restart_mode' flag to<br>
> 'restart' at the CONTROL namelist.<br>
><br>
> Is this supposed to work? If so, may I restart the computation with a<br>
> different number of CPUs?<br>
><br>
> Thank you for your attention.<br>
><br>
><br>
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--<br>
----------------------------------------------------------------------<br>
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Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
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