<div>Dear all </div>
<div> </div>
<div>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)<br><br></div>
<div class="gmail_quote">On Tue, Mar 15, 2011 at 9:17 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. parallel (Ranjit Thapa)<br> 2. Re: parallel (Lorenzo Paulatto)<br>
3. Re: A small bug of QE when nat >= 100, and the solution<br> (Gabriele Sclauzero)<br> 4. Pw_forum Subscription (Johnson, D. Ray)<br> 5. Re: Pw_forum Subscription (Stefano de Gironcoli)<br> 6. Re: Pw_forum Subscription (Paolo Giannozzi)<br>
7. smearing (peyman amiri)<br> 8. Re: smearing (?????? ?????)<br> 9. sorting phonons by magnitude and band index ( lfhuang )<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>
Date: Tue, 15 Mar 2011 14:47:06 +0530<br>From: Ranjit Thapa <<a href="mailto:ranjit.phy@gmail.com">ranjit.phy@gmail.com</a>><br>Subject: [Pw_forum] parallel<br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br> <AANLkTi=<a href="mailto:wJxLoUyTeU4ce1R5AErzx1HccD1kOskk3c_uF@mail.gmail.com">wJxLoUyTeU4ce1R5AErzx1HccD1kOskk3c_uF@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br>
<br>dear all,<br><br>I am new about quantum espresso. I make a cluster for practice with two CPU<br>(first one intel i7 processor (i.e 8 core) and other pentium IV processor<br>(single core)). I run an example<br>given in MPICH2-1.3.2. The results is well, i.e both the processor process<br>
and give the result.<br><br>After that i load Quantum Espresso-4.2.1. It detect mpi parallel enviroment<br>when i run an example given in the QE examples folder, using the comand<br>./run_example<br> the reults is well but it only excute in 1 processor (but mpi is detected).<br>
<br>I think have to use mpiexec command but, i am not able to find what command<br>should i give for running the example in my cluster sytem (two different<br>type of CPU).<br><br>please help me<br><br>--<br>Dr. Ranjit Thapa<br>
Research Associate<br>Materials Simulation Lab.<br>Department of Materials Science<br>Indian Association for the Cultivation of Science<br>KOL-700032<br>Mobile No: +91 9593936060, +91 9804101030<br><a href="http://sites.google.com/site/ranjitphy/home" target="_blank">http://sites.google.com/site/ranjitphy/home</a><br>
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<br>------------------------------<br><br>Message: 2<br>Date: Tue, 15 Mar 2011 10:24:52 +0100<br>From: "Lorenzo Paulatto" <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] parallel<br>To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <op.vsdofppx5jfbqb@paulax><br>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>In data 15 marzo 2011 alle ore 10:17:06, Ranjit Thapa<br><<a href="mailto:ranjit.phy@gmail.com">ranjit.phy@gmail.com</a>> ha scritto:<br>> I think have to use mpiexec command but, i am not able to find what<br>
> command should i give for running the example in my cluster sytem (two<br>> different<br>> type of CPU).<br><br><br>Dear Ranjit,<br>it's all explained in examples/README, section 2. It's all about editing<br>
the file "nvironment_variables".<br><br>best regards<br><br><br>--<br>Lorenzo Paulatto<br>post-doc @ IMPMC/UPMC - Universit? Paris 6<br>phone: +33 (0)1 44 27 74 89<br>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
<br>previously (take note of the change!):<br>phd student @ SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br><br>------------------------------<br><br>Message: 3<br>Date: Tue, 15 Mar 2011 10:39:18 +0100<br>From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>Subject: Re: [Pw_forum] A small bug of QE when nat >= 100, and the<br>
solution<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:31C2FBE0-A135-445D-8028-744D1D120088@sissa.it">31C2FBE0-A135-445D-8028-744D1D120088@sissa.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br><br><br>Il giorno 14/mar/2011, alle ore 21.54, juan sotelo ha scritto:<br><br>> It seems the problem could be solved by creating a fortran-format on<br>> the fly, e.g.,<br>
> =====<br>> program foo<br>> ! hints from <a href="http://www.sdsc.edu/~tkaiser/f90.html" target="_blank">http://www.sdsc.edu/~tkaiser/f90.html</a><br>> implicit none<br>> character (len=30)fstr ! create a format on the fly<br>
> integer n_dgts, na, nb<br>> na = 30000<br>> nb = 1000000<br>> n_dgts = floor(log10(abs(real(max(na,nb)))))+1<br>> !create a format on the fly<br>> write(fstr,'("(2i",i4,")")')n_dgts+1<br>
> write(*,fstr) na, nb<br>> end program<br>> =====<br>> Output:<br>> 30000 1000000<br><br>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.<br>
Just for information, on which compilers have you tried?<br><br>Thanks,<br><br><br>GS<br><br><br><br>? Gabriele Sclauzero, EPFL SB ITP CSEA<br> PH H2 462, Station 3, CH-1015 Lausanne<br><br>-------------- next part --------------<br>
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<br>------------------------------<br><br>Message: 4<br>Date: Tue, 15 Mar 2011 09:52:26 -0400<br>From: "Johnson, D. Ray" <<a href="mailto:johnsondr@ornl.gov">johnsondr@ornl.gov</a>><br>Subject: [Pw_forum] Pw_forum Subscription<br>
To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:C9A4E75A.9400%25johnsondr@ornl.gov">C9A4E75A.9400%johnsondr@ornl.gov</a>><br>
Content-Type: text/plain; charset=iso-8859-1<br><br>Please change my email address to: D Ray Johnson, <a href="mailto:drjsej@hughes.net">drjsej@hughes.net</a><br>Thank you.<br><br>Regards,<br><br>D Ray Johnson<br>The Oak Ridge National Lab<br>
Oak Ridge, TN<br>USA<br><br><br><br>------------------------------<br><br>Message: 5<br>Date: Tue, 15 Mar 2011 15:02:46 +0100<br>From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] Pw_forum Subscription<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:4D7F7186.30508@sissa.it">4D7F7186.30508@sissa.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>unsubscribe and subscribe with the new address.<br>cheers,<br>stefano<br><br>On 03/15/2011 02:52 PM, Johnson, D. Ray wrote:<br>> Please change my email address to: D Ray Johnson, <a href="mailto:drjsej@hughes.net">drjsej@hughes.net</a><br>
> Thank you.<br>><br>> Regards,<br>><br>> D Ray Johnson<br>> The Oak Ridge National Lab<br>> Oak Ridge, TN<br>> USA<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br><br>------------------------------<br>
<br>Message: 6<br>Date: Tue, 15 Mar 2011 15:08:20 +0100<br>From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] Pw_forum Subscription<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4D7F72D4.2030905@democritos.it">4D7F72D4.2030905@democritos.it</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>Stefano de Gironcoli wrote:<br><br>> unsubscribe and subscribe with the new address.<br>
<br>no longer true, I think: it used to be not possible for a<br>subscriber (and not even for the administator) to change<br>the subscription address, but now everybody can do it.<br><br>P.<br>--<br>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<br><br>------------------------------<br><br>Message: 7<br>Date: Tue, 15 Mar 2011 07:38:01 -0700 (PDT)<br>From: peyman amiri <<a href="mailto:amiri_physics@yahoo.com">amiri_physics@yahoo.com</a>><br>Subject: [Pw_forum] smearing<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:733035.72917.qm@web161715.mail.bf1.yahoo.com">733035.72917.qm@web161715.mail.bf1.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br>
<br><br>Dear all users<br>Can i use? " occupations='tetrahedra' "<br>in my scf input file? i use this option and encounter with the message below:<br><br>{ from iosys : error #???????? 1<br>???? tetrahedra should be used only for calculation of DOS}<br>
What is wrong?<br>Thanks in advance<br>======================================<br><br>Peiman Amiri<br><br>Computational Condensed Matter Research Lab<br><br>Physics Department, Isfahan University of Technology, Iran<br><br>
<br><br>Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746<br><br>------------------------------<br><br><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20110315/da4e3bc6/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20110315/da4e3bc6/attachment-0001.htm</a><br>
<br>------------------------------<br><br>Message: 8<br>Date: Tue, 15 Mar 2011 16:11:20 +0100<br>From: ?????? ????? <<a href="mailto:max.n.popov@gmail.com">max.n.popov@gmail.com</a>><br>Subject: Re: [Pw_forum] smearing<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTi=<a href="mailto:wc-1a9UxVyCgX8QFAkivT9gbqb%2B0BjbOrg8F0@mail.gmail.com">wc-1a9UxVyCgX8QFAkivT9gbqb+0BjbOrg8F0@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Peiman,<br><br>yes, you can. In order to do so, one has to comment the following (two)<br>lines in PW/input.f90:<br><br> IF( calculation /= 'nscf' ) CALL errore( 'iosys', &<br>
'tetrahedra should be used only for calculation of DOS', 1 )<br><br>and recompile the code again.<br>Mind, that 'tetrahedra' has to be used for DOS or SCF only, forces and<br>stresses are<br>not reliable it this case (they are not variational).<br>
<br>Best regards,<br>Maxim.<br><br>2011/3/15 peyman amiri <<a href="mailto:amiri_physics@yahoo.com">amiri_physics@yahoo.com</a>><br><br>><br>> Dear all users<br>> Can i use " occupations='tetrahedra' "<br>
> in my scf input file? i use this option and encounter with the message<br>> below:<br>><br>> { from iosys : error # 1<br>> tetrahedra should be used only for calculation of DOS}<br>> What is wrong?<br>
> Thanks in advance<br>> ======================================<br>> Peiman Amiri<br>> Computational Condensed Matter Research Lab<br>> Physics Department, Isfahan University of Technology, Iran<br>><br>
> Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746<br>> ------------------------------<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br><br><br>--<br>Best regards, Max Popov<br>Ph.D. student<br>Materials center Leoben (MCL), Leoben, Austria.<br>
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<br>------------------------------<br><br>Message: 9<br>Date: Tue, 15 Mar 2011 23:47:05 +0800<br>From: " lfhuang " <<a href="mailto:lfhuang@theory.issp.ac.cn">lfhuang@theory.issp.ac.cn</a>><br>Subject: [Pw_forum] sorting phonons by magnitude and band index<br>
To: " pwscf forum " <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:20110315154705.4016.qmail@ms.hfcas.ac.cn">20110315154705.4016.qmail@ms.hfcas.ac.cn</a>><br>
Content-Type: text/plain; charset="utf-8"<br><br><br>Dear QEers:<br> 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:<br>
<a href="http://bbs.sciencenet.cn/home.php?mod=space&uid=345795&do=blog&quickforward=1&id=422819" target="_blank">http://bbs.sciencenet.cn/home.php?mod=space&uid=345795&do=blog&quickforward=1&id=422819</a><br>
where an introductory tutorial and an example about graphene phonon dispersions is included.<br>I sincerely hope it could bring you some convenience in your daily research.<br>Best Wishes!<br>Yours Sincerely<br>L. F. Huang ------<br>
======================================================================<br>L.F.Huang(???) DFT and phonon physics<br>======================================================================<br>Add: Research Laboratory for Computational Materials Sciences,<br>
Instutue of Solid State Physics,the Chinese Academy of Sciences,<br>P.O.Box 1129, Hefei 230031, P.R.China<br>Tel: 86-551-5591464-326(office)<br>Fax: 86-551-5591434<br>Our group: <a href="http://theory.issp.ac.cn/" target="_blank">http://theory.issp.ac.cn</a><br>
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<br><br>End of Pw_forum Digest, Vol 45, Issue 31<br>****************************************<br></blockquote></div><br><br clear="all"><br>-- <br>
<div>Dr. Ranjit Thapa<br>Research Associate<br>Materials Simulation Lab.<br>Department of Materials Science</div>
<div>Indian Association for the Cultivation of Science<br>KOL-700032</div>
<div>Mobile No: +91 9593936060, +91 9804101030</div>
<div><a href="http://sites.google.com/site/ranjitphy/home" target="_blank">http://sites.google.com/site/ranjitphy/home</a></div><br>