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, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 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 <[email protected]> > Subject: [Pw_forum] QE_Parallel > To: [email protected] > Message-ID: > < > caet9xkee1qfwuctxzwywgk5fqgci2olt2q9rjx3u622tgo+...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150331/1d94647d/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Tue, 31 Mar 2015 21:56:15 +0100 > From: Filippo Spiga <[email protected]> > Subject: Re: [Pw_forum] QE_Parallel > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 <[email protected]> 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 <[email protected]> > Subject: Re: [Pw_forum] Gaussian/Lorentzian broadening > To: PWSCF Forum <[email protected]> > Message-ID: > < > caexrf5zh8t+wu3fcvq0ajvv-7xz3pxdvpxuhh5kdzanfebv...@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 <[email protected]> > 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 [email protected]:// > 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 > > ****************************************************************** > > > > > > > > ------------------------------ > > [image: Avast logo] <http://www.avast.com/> > > > > This email has been checked for viruses by Avast antivirus software. > > www.avast.com > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > -- > ********************************** > Amin Torabi > Ph.D. Candidate > Department of Chemistry > University of Western Ontario > ********************************** > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150331/f64a4224/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Wed, 1 Apr 2015 14:56:11 +0530 > From: Sajid Ali <[email protected]> > Subject: [Pw_forum] Is there any way to reduce to the size of the > output directory ? > To: [email protected] > Message-ID: > <CAHz4GvHdEnzCniVhEPP-+EFaz8= > [email protected]> > 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 . > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150401/9471db9f/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Wed, 1 Apr 2015 10:52:46 +0100 > From: Filippo Spiga <[email protected]> > Subject: Re: [Pw_forum] [Q-e-developers] Problem with Bands.x > calculation > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 <[email protected]> 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 > > [email protected] > > 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." > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > 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
make.sys2
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