Dear all I follow the read me file but i want to know what exactly the command is for my system, cluster with two cpu and 8 core and othe single core. i.e total core 9 but (in the form 8 + 1)
On Tue, Mar 15, 2011 at 9:17 PM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. parallel (Ranjit Thapa) > 2. Re: parallel (Lorenzo Paulatto) > 3. Re: A small bug of QE when nat >= 100, and the solution > (Gabriele Sclauzero) > 4. Pw_forum Subscription (Johnson, D. Ray) > 5. Re: Pw_forum Subscription (Stefano de Gironcoli) > 6. Re: Pw_forum Subscription (Paolo Giannozzi) > 7. smearing (peyman amiri) > 8. Re: smearing (?????? ?????) > 9. sorting phonons by magnitude and band index ( lfhuang ) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 15 Mar 2011 14:47:06 +0530 > From: Ranjit Thapa <ranjit.phy at gmail.com> > Subject: [Pw_forum] parallel > To: pw_forum at pwscf.org > Message-ID: > <AANLkTi=wJxLoUyTeU4ce1R5AErzx1HccD1kOskk3c_uF at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > dear all, > > I am new about quantum espresso. I make a cluster for practice with two CPU > (first one intel i7 processor (i.e 8 core) and other pentium IV processor > (single core)). I run an example > given in MPICH2-1.3.2. The results is well, i.e both the processor process > and give the result. > > After that i load Quantum Espresso-4.2.1. It detect mpi parallel enviroment > when i run an example given in the QE examples folder, using the comand > ./run_example > the reults is well but it only excute in 1 processor (but mpi is > detected). > > I think have to use mpiexec command but, i am not able to find what command > should i give for running the example in my cluster sytem (two different > type of CPU). > > please help me > > -- > Dr. Ranjit Thapa > Research Associate > Materials Simulation Lab. > Department of Materials Science > Indian Association for the Cultivation of Science > KOL-700032 > Mobile No: +91 9593936060, +91 9804101030 > http://sites.google.com/site/ranjitphy/home > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110315/4f4a8014/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Tue, 15 Mar 2011 10:24:52 +0100 > From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] parallel > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <op.vsdofppx5jfbqb at paulax> > Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > > In data 15 marzo 2011 alle ore 10:17:06, Ranjit Thapa > <ranjit.phy at gmail.com> ha scritto: > > I think have to use mpiexec command but, i am not able to find what > > command should i give for running the example in my cluster sytem (two > > different > > type of CPU). > > > Dear Ranjit, > it's all explained in examples/README, section 2. It's all about editing > the file "nvironment_variables". > > best regards > > > -- > Lorenzo Paulatto > post-doc @ IMPMC/UPMC - Universit? Paris 6 > phone: +33 (0)1 44 27 74 89 > www: http://www-int.impmc.upmc.fr/~paulatto/ > > previously (take note of the change!): > phd student @ SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > www: http://people.sissa.it/~paulatto/ > > > ------------------------------ > > Message: 3 > Date: Tue, 15 Mar 2011 10:39:18 +0100 > From: Gabriele Sclauzero <sclauzer at sissa.it> > Subject: Re: [Pw_forum] A small bug of QE when nat >= 100, and the > solution > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <31C2FBE0-A135-445D-8028-744D1D120088 at sissa.it> > Content-Type: text/plain; charset="iso-8859-1" > > > Il giorno 14/mar/2011, alle ore 21.54, juan sotelo ha scritto: > > > It seems the problem could be solved by creating a fortran-format on > > the fly, e.g., > > ===== > > program foo > > ! hints from http://www.sdsc.edu/~tkaiser/f90.html > > implicit none > > character (len=30)fstr ! create a format on the fly > > integer n_dgts, na, nb > > na = 30000 > > nb = 1000000 > > n_dgts = floor(log10(abs(real(max(na,nb)))))+1 > > !create a format on the fly > > write(fstr,'("(2i",i4,")")')n_dgts+1 > > write(*,fstr) na, nb > > end program > > ===== > > Output: > > 30000 1000000 > > This is a nice trick, but I'm not sure that all compilers will accept it. I > remember complaints about the fact that the format string should be either a > constant string or a pointer to a format line. > Just for information, on which compilers have you tried? > > Thanks, > > > GS > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110315/e74236cd/attachment-0001.htm > > ------------------------------ > > Message: 4 > Date: Tue, 15 Mar 2011 09:52:26 -0400 > From: "Johnson, D. Ray" <johnsondr at ornl.gov> > Subject: [Pw_forum] Pw_forum Subscription > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> > Message-ID: <C9A4E75A.9400%johnsondr at ornl.gov> > Content-Type: text/plain; charset=iso-8859-1 > > Please change my email address to: D Ray Johnson, drjsej at hughes.net > Thank you. > > Regards, > > D Ray Johnson > The Oak Ridge National Lab > Oak Ridge, TN > USA > > > > ------------------------------ > > Message: 5 > Date: Tue, 15 Mar 2011 15:02:46 +0100 > From: Stefano de Gironcoli <degironc at sissa.it> > Subject: Re: [Pw_forum] Pw_forum Subscription > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4D7F7186.30508 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > unsubscribe and subscribe with the new address. > cheers, > stefano > > On 03/15/2011 02:52 PM, Johnson, D. Ray wrote: > > Please change my email address to: D Ray Johnson, drjsej at hughes.net > > Thank you. > > > > Regards, > > > > D Ray Johnson > > The Oak Ridge National Lab > > Oak Ridge, TN > > USA > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ------------------------------ > > Message: 6 > Date: Tue, 15 Mar 2011 15:08:20 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Pw_forum Subscription > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4D7F72D4.2030905 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Stefano de Gironcoli wrote: > > > unsubscribe and subscribe with the new address. > > no longer true, I think: it used to be not possible for a > subscriber (and not even for the administator) to change > the subscription address, but now everybody can do it. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 7 > Date: Tue, 15 Mar 2011 07:38:01 -0700 (PDT) > From: peyman amiri <amiri_physics at yahoo.com> > Subject: [Pw_forum] smearing > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <733035.72917.qm at web161715.mail.bf1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > > Dear all users > Can i use? " occupations='tetrahedra' " > in my scf input file? i use this option and encounter with the message > below: > > { from iosys : error #???????? 1 > ???? tetrahedra should be used only for calculation of DOS} > What is wrong? > Thanks in advance > ====================================== > > Peiman Amiri > > Computational Condensed Matter Research Lab > > Physics Department, Isfahan University of Technology, Iran > > > > Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746 > > ------------------------------ > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110315/da4e3bc6/attachment-0001.htm > > ------------------------------ > > Message: 8 > Date: Tue, 15 Mar 2011 16:11:20 +0100 > From: ?????? ????? <max.n.popov at gmail.com> > Subject: Re: [Pw_forum] smearing > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <AANLkTi=wc-1a9UxVyCgX8QFAkivT9gbqb+0BjbOrg8F0 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Peiman, > > yes, you can. In order to do so, one has to comment the following (two) > lines in PW/input.f90: > > IF( calculation /= 'nscf' ) CALL errore( 'iosys', & > 'tetrahedra should be used only for calculation of DOS', 1 ) > > and recompile the code again. > Mind, that 'tetrahedra' has to be used for DOS or SCF only, forces and > stresses are > not reliable it this case (they are not variational). > > Best regards, > Maxim. > > 2011/3/15 peyman amiri <amiri_physics at yahoo.com> > > > > > Dear all users > > Can i use " occupations='tetrahedra' " > > in my scf input file? i use this option and encounter with the message > > below: > > > > { from iosys : error # 1 > > tetrahedra should be used only for calculation of DOS} > > What is wrong? > > Thanks in advance > > ====================================== > > Peiman Amiri > > Computational Condensed Matter Research Lab > > Physics Department, Isfahan University of Technology, Iran > > > > Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746 > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > Best regards, Max Popov > Ph.D. student > Materials center Leoben (MCL), Leoben, Austria. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110315/5474db58/attachment-0001.htm > > ------------------------------ > > Message: 9 > Date: Tue, 15 Mar 2011 23:47:05 +0800 > From: " lfhuang " <lfhuang at theory.issp.ac.cn> > Subject: [Pw_forum] sorting phonons by magnitude and band index > To: " pwscf forum " <pw_forum at pwscf.org> > Message-ID: <20110315154705.4016.qmail at ms.hfcas.ac.cn> > Content-Type: text/plain; charset="utf-8" > > > Dear QEers: > Sorting phonons by magnitude and band index are two ways to plot phonon > dispersions. Especially, the later is important for the precise > understanding of phonons and for the calculation of some physical > parameters, like Gruneissen constants. I have written a small code (named > sort_phon) to do these sorting tasks, which needs the output of Quantum > ESPRESSO (matdyn.modes) as input. The code package can be download in the > link below: > > http://bbs.sciencenet.cn/home.php?mod=space&uid=345795&do=blog&quickforward=1&id=422819 > where an introductory tutorial and an example about graphene phonon > dispersions is included. > I sincerely hope it could bring you some convenience in your daily > research. > Best Wishes! > Yours Sincerely > L. F. Huang ------ > ====================================================================== > L.F.Huang(???) DFT and phonon physics > ====================================================================== > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-326(office) > Fax: 86-551-5591434 > Our group: http://theory.issp.ac.cn > ====================================================================== > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110315/bdd8d8f4/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 45, Issue 31 > **************************************** > -- Dr. Ranjit Thapa Research Associate Materials Simulation Lab. Department of Materials Science Indian Association for the Cultivation of Science KOL-700032 Mobile No: +91 9593936060, +91 9804101030 http://sites.google.com/site/ranjitphy/home -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110317/1cf5f0ce/attachment-0001.htm
