<div dir="ltr">Dear Filippo,<br>
Thanks for your comments.<br>
I am using Supercomputer, The Super Computer is comprised of 32 Intel Xeon<br>
based machines.<br>
Please, see the attached make.sys file that I used to compile the QE code.<br>
With similar libraries, I also installed SIESTA and that works fine, but I<br>
have problem with QW.<br>
Let me know if there are some issues with my make file.<br>
<br>
I use this option to run the calculations.<br>
mpirun -np 32 --hostfile machines ./mpi_script.sh<br>
where mpi_script.sh file just contain the command for pw.x (./pw.x <<br>
<a href="http://myfile.scf.in" target="_blank">myfile.scf.in</a> >OUT)<br>
Thanks,<br>
Gul</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 1, 2015 at 3:00 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. QE_Parallel (Gul Rahman)<br>
2. Re: QE_Parallel (Filippo Spiga)<br>
3. Re: Gaussian/Lorentzian broadening (Amin Torabi)<br>
4. Is there any way to reduce to the size of the output<br>
directory ? (Sajid Ali)<br>
5. Re: [Q-e-developers] Problem with Bands.x calculation<br>
(Filippo Spiga)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 31 Mar 2015 20:24:28 +0500<br>
From: Gul Rahman <<a href="mailto:gulrahman@qau.edu.pk">gulrahman@qau.edu.pk</a>><br>
Subject: [Pw_forum] QE_Parallel<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAET9xKEE1qfWuctXZwywgK5FQgci2OLt2Q9rjx3u622tGo%2BnOA@mail.gmail.com">CAET9xKEE1qfWuctXZwywgK5FQgci2OLt2Q9rjx3u622tGo+nOA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
I just joined the PW forum. I am not a new user to DFT, but new to QE code.<br>
I have successfully installed (Parallel) QE , but I feel that my job (just<br>
2 atoms) took very long time as compared with the serial calculations.<br>
Can someone guide me how to improve the parallel QE calculations.<br>
Thanks,<br>
Gul<br>
<br>
--<br>
<br>
<br>
Dr. Gul Rahman<br>
Assistant Professor,<br>
Department of Physics,<br>
Quaid-i-Azam University,<br>
Islamabad, Pakistan<br>
<a href="http://www.qau.edu.pk/profile.php?id=818020" target="_blank">http://www.qau.edu.pk/profile.php?id=818020</a><br>
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<br>
Message: 2<br>
Date: Tue, 31 Mar 2015 21:56:15 +0100<br>
From: Filippo Spiga <<a href="mailto:spiga.filippo@gmail.com">spiga.filippo@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE_Parallel<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:E949D830-C5F3-4CBD-B971-80EEE2FAB70F@gmail.com">E949D830-C5F3-4CBD-B971-80EEE2FAB70F@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
Dear Gul,<br>
<br>
it might help a lot to understand three things:<br>
- where you are running your code (meaning, the hardware platform)<br>
- how you compile the code (meaning how you run configure)<br>
- what libraries and compilers are you using (meaning your environment)<br>
<br>
With the little information you provided, there is not much we can do to help.<br>
<br>
Cheers,<br>
Filippo<br>
<br>
<br>
On Mar 31, 2015, at 4:24 PM, Gul Rahman <<a href="mailto:gulrahman@qau.edu.pk">gulrahman@qau.edu.pk</a>> wrote:<br>
> Hello,<br>
> I just joined the PW forum. I am not a new user to DFT, but new to QE code.<br>
> I have successfully installed (Parallel) QE , but I feel that my job (just 2 atoms) took very long time as compared with the serial calculations.<br>
> Can someone guide me how to improve the parallel QE calculations.<br>
> Thanks,<br>
> Gul<br>
<br>
--<br>
Mr. Filippo SPIGA, M.Sc.<br>
Quantum ESPRESSO Foundation<br>
<a href="http://filippospiga.info" target="_blank">http://filippospiga.info</a> ~ skype: filippo.spiga<br>
<br>
?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert<br>
<br>
*****<br>
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 31 Mar 2015 23:19:06 -0400<br>
From: Amin Torabi <<a href="mailto:mtorabi@uwo.ca">mtorabi@uwo.ca</a>><br>
Subject: Re: [Pw_forum] Gaussian/Lorentzian broadening<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAEXRF5zH8T%2BwU3FCvQ0AJVV-7xz3PXdvpXuhh5KDzaNFeBV69g@mail.gmail.com">CAEXRF5zH8T+wU3FCvQ0AJVV-7xz3PXdvpXuhh5KDzaNFeBV69g@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Worked like a charm Claudio. Thanks!<br>
<br>
On Fri, Mar 27, 2015 at 5:56 PM, Claudio A. Perottoni <<a href="mailto:caperott@gmail.com">caperott@gmail.com</a>><br>
wrote:<br>
<br>
> Amin,<br>
><br>
> You may try tabprn95.exe (<a href="http://hanicka.uochb.cas.cz/~bour/programs/list.html" target="_blank">hanicka.uochb.cas.cz/~bour/programs/list.html</a>).<br>
> The program ask for an input file which is simply a list of mode number,<br>
> frequency and relative intensities (three column ascii file). It should run<br>
> on a linux machine using wine.<br>
><br>
> Good luck!<br>
><br>
> Claudio<br>
><br>
><br>
> On 23-Mar-15 18:19, Amin Torabi wrote:<br>
><br>
> I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to<br>
> dress them up using Gaussian/Lorentzian broadening?<br>
><br>
> Any suggestion?<br>
><br>
> --<br>
> **********************************<br>
> Amin Torabi<br>
> Ph.D. Candidate<br>
> Department of Chemistry<br>
> University of Western Ontario<br>
> **********************************<br>
><br>
> Enviado via UCSMail.<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing listPw_forum@pwscf.orghttp://<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> --<br>
> ******************************************************************<br>
> Claudio A. Perottoni<br>
><br>
> Universidade de Caxias do Sul<br>
> IMC - Instituto de Materiais Ceramicos<br>
> Rua Irmao Moretto, 75<br>
> 95765-000 Bom Principio - RS - Brazil<br>
> ******************************************************************<br>
><br>
><br>
><br>
> ------------------------------<br>
> [image: Avast logo] <<a href="http://www.avast.com/" target="_blank">http://www.avast.com/</a>><br>
><br>
> This email has been checked for viruses by Avast antivirus software.<br>
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><br>
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> _______________________________________________<br>
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> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
><br>
<br>
<br>
--<br>
**********************************<br>
Amin Torabi<br>
Ph.D. Candidate<br>
Department of Chemistry<br>
University of Western Ontario<br>
**********************************<br>
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<br>
Message: 4<br>
Date: Wed, 1 Apr 2015 14:56:11 +0530<br>
From: Sajid Ali <<a href="mailto:sajidali.1810@gmail.com">sajidali.1810@gmail.com</a>><br>
Subject: [Pw_forum] Is there any way to reduce to the size of the<br>
output directory ?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAHz4GvHdEnzCniVhEPP-+EFaz8=<a href="mailto:A8UJ55uytXzVyTp8qsMP2qA@mail.gmail.com">A8UJ55uytXzVyTp8qsMP2qA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello ,<br>
I just wanted to know if there was any way to reduce the size of the output<br>
folder . This is currently limiting the number of calculations that can be<br>
done at once .<br>
<br>
Thank You .<br>
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<br>
Message: 5<br>
Date: Wed, 1 Apr 2015 10:52:46 +0100<br>
From: Filippo Spiga <<a href="mailto:spiga.filippo@gmail.com">spiga.filippo@gmail.com</a>><br>
Subject: Re: [Pw_forum] [Q-e-developers] Problem with Bands.x<br>
calculation<br>
To: PWSCF Forum <<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:89C90298-4953-48B5-AFAA-DC72B3E57FB5@gmail.com">89C90298-4953-48B5-AFAA-DC72B3E57FB5@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
Dear Sayan,<br>
<br>
your request suits more PWSCF Forum than q-e-developers. bands.x is part of PP package, make sure you do "make pp" or "make all" otherwise the executable does not appear. If for example pw.x is compiled successfully but not bands.x then is weird. Are you able to run the configure?<br>
<br>
F<br>
<br>
On Mar 30, 2015, at 11:52 AM, sayan chaudhuri <<a href="mailto:csayan895@gmail.com">csayan895@gmail.com</a>> wrote:<br>
><br>
><br>
> Hi,<br>
> I am trying to learn Quantum Espresso for last couple of weeks to draw the band structures of my samples. But I couldn't find the Bands.x file in any of the directories. Can you tell me what is the problem? Is it because of problem during installation? How can I get the file or is there any other procedure to calculate the band structure without using it.<br>
> Thanking You,<br>
> Sayan Chaudhuri<br>
> IIT Indore<br>
><br>
><br>
> _______________________________________________<br>
> Q-e-developers mailing list<br>
> <a href="mailto:Q-e-developers@qe-forge.org">Q-e-developers@qe-forge.org</a><br>
> <a href="http://qe-forge.org/mailman/listinfo/q-e-developers" target="_blank">http://qe-forge.org/mailman/listinfo/q-e-developers</a><br>
<br>
--<br>
Mr. Filippo SPIGA, M.Sc.<br>
<a href="http://filippospiga.info" target="_blank">http://filippospiga.info</a> ~ skype: filippo.spiga<br>
<br>
?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert<br>
<br>
*****<br>
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div> </div><p style="margin:0in 0in 0pt;line-height:normal"><span style="font-size:12pt"><font color="#0000bf">Dr. Gul Rahman<br>Assistant Professor,<br>Department of Physics,<br>Quaid-i-Azam University,<br>Islamabad, Pakistan</font></span></p><span style="FONT-SIZE:12pt"><font color="#0000bf"><a href="http://www.qau.edu.pk/profile.php?id=818020" target="_blank">http://www.qau.edu.pk/profile.php?id=818020</a></font></span></div></div>
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