[Pw_forum] Pw_forum Digest, Vol 45, Issue 31
Ranjit Thapa
ranjit.phy at gmail.com
Thu Mar 17 13:05:48 CET 2011
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:
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> 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
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> ------------------------------
>
> 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
>
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> ------------------------------
>
> 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
>
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> ------------------------------
>
> 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.
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> ------------------------------
>
> 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
> ======================================================================
>
>
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> 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
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