[Pw_forum] Pw_forum Digest, Vol 93, Issue 1
Gul Rahman
gulrahman at qau.edu.pk
Wed Apr 1 19:39:46 CEST 2015
Dear Filippo,
Thanks for your comments.
I am using Supercomputer, The Super Computer is comprised of 32 Intel Xeon
based machines.
Please, see the attached make.sys file that I used to compile the QE code.
With similar libraries, I also installed SIESTA and that works fine, but I
have problem with QW.
Let me know if there are some issues with my make file.
I use this option to run the calculations.
mpirun -np 32 --hostfile machines ./mpi_script.sh
where mpi_script.sh file just contain the command for pw.x (./pw.x <
myfile.scf.in >OUT)
Thanks,
Gul
On Wed, Apr 1, 2015 at 3:00 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
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> 1. QE_Parallel (Gul Rahman)
> 2. Re: QE_Parallel (Filippo Spiga)
> 3. Re: Gaussian/Lorentzian broadening (Amin Torabi)
> 4. Is there any way to reduce to the size of the output
> directory ? (Sajid Ali)
> 5. Re: [Q-e-developers] Problem with Bands.x calculation
> (Filippo Spiga)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 31 Mar 2015 20:24:28 +0500
> From: Gul Rahman <gulrahman at qau.edu.pk>
> Subject: [Pw_forum] QE_Parallel
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAET9xKEE1qfWuctXZwywgK5FQgci2OLt2Q9rjx3u622tGo+nOA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello,
> I just joined the PW forum. I am not a new user to DFT, but new to QE code.
> 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.
> Can someone guide me how to improve the parallel QE calculations.
> Thanks,
> Gul
>
> --
>
>
> Dr. Gul Rahman
> Assistant Professor,
> Department of Physics,
> Quaid-i-Azam University,
> Islamabad, Pakistan
> http://www.qau.edu.pk/profile.php?id=818020
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> ------------------------------
>
> Message: 2
> Date: Tue, 31 Mar 2015 21:56:15 +0100
> From: Filippo Spiga <spiga.filippo at gmail.com>
> Subject: Re: [Pw_forum] QE_Parallel
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <E949D830-C5F3-4CBD-B971-80EEE2FAB70F at gmail.com>
> Content-Type: text/plain; charset=utf-8
>
> Dear Gul,
>
> it might help a lot to understand three things:
> - where you are running your code (meaning, the hardware platform)
> - how you compile the code (meaning how you run configure)
> - what libraries and compilers are you using (meaning your environment)
>
> With the little information you provided, there is not much we can do to
> help.
>
> Cheers,
> Filippo
>
>
> On Mar 31, 2015, at 4:24 PM, Gul Rahman <gulrahman at qau.edu.pk> wrote:
> > Hello,
> > I just joined the PW forum. I am not a new user to DFT, but new to QE
> code.
> > 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.
> > Can someone guide me how to improve the parallel QE calculations.
> > Thanks,
> > Gul
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://filippospiga.info ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
> *****
> 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."
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 31 Mar 2015 23:19:06 -0400
> From: Amin Torabi <mtorabi at uwo.ca>
> Subject: Re: [Pw_forum] Gaussian/Lorentzian broadening
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
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> CAEXRF5zH8T+wU3FCvQ0AJVV-7xz3PXdvpXuhh5KDzaNFeBV69g at mail.gmail.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Worked like a charm Claudio. Thanks!
>
> On Fri, Mar 27, 2015 at 5:56 PM, Claudio A. Perottoni <caperott at gmail.com>
> wrote:
>
> > Amin,
> >
> > You may try tabprn95.exe (hanicka.uochb.cas.cz/~bour/programs/list.html
> ).
> > The program ask for an input file which is simply a list of mode number,
> > frequency and relative intensities (three column ascii file). It should
> run
> > on a linux machine using wine.
> >
> > Good luck!
> >
> > Claudio
> >
> >
> > On 23-Mar-15 18:19, Amin Torabi wrote:
> >
> > I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to
> > dress them up using Gaussian/Lorentzian broadening?
> >
> > Any suggestion?
> >
> > --
> > **********************************
> > Amin Torabi
> > Ph.D. Candidate
> > Department of Chemistry
> > University of Western Ontario
> > **********************************
> >
> > Enviado via UCSMail.
> >
> >
> > _______________________________________________
> > Pw_forum mailing listPw_forum at pwscf.orghttp://
> pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > --
> > ******************************************************************
> > Claudio A. Perottoni
> >
> > Universidade de Caxias do Sul
> > IMC - Instituto de Materiais Ceramicos
> > Rua Irmao Moretto, 75
> > 95765-000 Bom Principio - RS - Brazil
> > ******************************************************************
> >
> >
> >
> > ------------------------------
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> >
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>
>
> --
> **********************************
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **********************************
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> Message: 4
> Date: Wed, 1 Apr 2015 14:56:11 +0530
> From: Sajid Ali <sajidali.1810 at gmail.com>
> Subject: [Pw_forum] Is there any way to reduce to the size of the
> output directory ?
> To: pw_forum at pwscf.org
> Message-ID:
> <CAHz4GvHdEnzCniVhEPP-+EFaz8=
> A8UJ55uytXzVyTp8qsMP2qA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello ,
> I just wanted to know if there was any way to reduce the size of the output
> folder . This is currently limiting the number of calculations that can be
> done at once .
>
> Thank You .
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> ------------------------------
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> Message: 5
> Date: Wed, 1 Apr 2015 10:52:46 +0100
> From: Filippo Spiga <spiga.filippo at gmail.com>
> Subject: Re: [Pw_forum] [Q-e-developers] Problem with Bands.x
> calculation
> To: PWSCF Forum <Pw_forum at pwscf.org>
> Message-ID: <89C90298-4953-48B5-AFAA-DC72B3E57FB5 at gmail.com>
> Content-Type: text/plain; charset=utf-8
>
> Dear Sayan,
>
> 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?
>
> F
>
> On Mar 30, 2015, at 11:52 AM, sayan chaudhuri <csayan895 at gmail.com> wrote:
> >
> >
> > Hi,
> > 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.
> > Thanking You,
> > Sayan Chaudhuri
> > IIT Indore
> >
> >
> > _______________________________________________
> > Q-e-developers mailing list
> > Q-e-developers at qe-forge.org
> > http://qe-forge.org/mailman/listinfo/q-e-developers
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.info ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
> *****
> 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."
>
>
>
>
>
> ------------------------------
>
> _______________________________________________
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> End of Pw_forum Digest, Vol 93, Issue 1
> ***************************************
>
--
Dr. Gul Rahman
Assistant Professor,
Department of Physics,
Quaid-i-Azam University,
Islamabad, Pakistan
http://www.qau.edu.pk/profile.php?id=818020
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