[Pw_forum] Cannot run parallel jobs with openmpi
Jiaye Li
jameslipd at gmail.com
Thu Nov 19 04:24:20 CET 2009
Dear Gabriele
Yes, it is the same with vasp.
On Wed, Nov 18, 2009 at 7:40 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: Constraints HOWTO (Paolo Giannozzi)
> 2. Re: confirm 63d7beb150c220f0275a453fc134e323bbbcd213
> (Paolo Giannozzi)
> 3. Cannot run parallel jobs with openmpi (Jiaye Li)
> 4. Re: Cannot run parallel jobs with openmpi (Gabriele Sclauzero)
> 5. Re: Cannot run parallel jobs with openmpi (Lorenzo Paulatto)
> 6. ee potential (ali kazempour)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 18 Nov 2009 11:35:08 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Constraints HOWTO
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B03CDDC.5010107 at democritos.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Jairo Arbey Rodriguez Martinez wrote:
>
> > I have used both: car-parrinello md (damped, with program cp.x)
>
> this should work, I think
>
> > and in pw.x, ion_dynamics = bfgs (default)
>
> this is not implemented, I think. I know nothing about constraints,
> but you should as a first step find cases in which the existing
> constraint work, before adding new ones
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 18 Nov 2009 11:36:47 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] confirm
> 63d7beb150c220f0275a453fc134e323bbbcd213
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B03CE3F.40503 at democritos.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> patriot pershing wrote:
>
> > i'm a new user of quantum espresso soft
>
> this was already clear from the ill-chosen subject
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> ------------------------------
>
> Message: 3
> Date: Wed, 18 Nov 2009 19:00:01 +0800
> From: Jiaye Li <jameslipd at gmail.com>
> Subject: [Pw_forum] Cannot run parallel jobs with openmpi
> To: pw_forum at pwscf.org
> Message-ID:
> <b5d787260911180300k1740d22uc651386a9b1e12fd at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> The problem has been fixed. PWscf should be installed after the compilation
> of mpi binary. Thanks.
>
> On Wed, Nov 18, 2009 at 4:15 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. Re: how to set nr1b, nr2b, nr3b for cp.x when using ultrasoft
> > pseudopotential (Paolo Giannozzi)
> > 2. Re: Virtual crystal approximation for vacancy (Paolo Giannozzi)
> > 3. Re: Cannot run parallel jobs with openmpi (Paolo Giannozzi)
> > 4. Re: lowdin charge (Gabriele Sclauzero)
> > 5. Re: confirm 63d7beb150c220f0275a453fc134e323bbbcd213
> > (patriot pershing)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Wed, 18 Nov 2009 08:00:21 +0100
> > From: Paolo Giannozzi <giannozz at democritos.it>
> > Subject: Re: [Pw_forum] how to set nr1b, nr2b, nr3b for cp.x when
> > using ultrasoft pseudopotential
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <F09F6E59-2AF7-48BB-A81D-85D5DA8B8A6D at democritos.it>
> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
> >
> >
> > On Nov 18, 2009, at 6:17 , vega lew wrote:
> >
> > > I have a question about the option "nr1b, nr2b, nr3b" in &SYSTEM
> > > namelist.
> > > Could you please tell me something more about it?
> >
> > http://www.quantum-espresso.org/user_guide/node30.html
> > >
> >
> >
> > P.
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Wed, 18 Nov 2009 08:01:25 +0100
> > From: Paolo Giannozzi <giannozz at democritos.it>
> > Subject: Re: [Pw_forum] Virtual crystal approximation for vacancy
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <E9611A54-AE82-4A19-BA27-5F30598BDCF4 at democritos.it>
> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
> >
> >
> > On Nov 18, 2009, at 5:48 , yuning wu wrote:
> >
> > > I am considering to use virtual crystal approximation to study a
> > > system
> > > with vacancy doped
> >
> > not a good idea IMHO - P.
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Wed, 18 Nov 2009 08:03:17 +0100
> > From: Paolo Giannozzi <giannozz at democritos.it>
> > Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <EFA84267-2893-4497-B485-88917A91913F at democritos.it>
> > Content-Type: text/plain; charset=US-ASCII; format=flowed
> >
> >
> > On Nov 18, 2009, at 3:24 , Jiaye Li wrote:
> >
> > > I am wondering if openmpi is compatible with pwscf?
> >
> > PWscf is compatible with all MPI implementations (as
> > long as they work)
> >
> > P.
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Wed, 18 Nov 2009 08:54:25 +0100
> > From: Gabriele Sclauzero <sclauzer at sissa.it>
> > Subject: Re: [Pw_forum] lowdin charge
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <4B03A831.6090508 at sissa.it>
> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> >
> >
> >
> > yaldaa kh wrote:
> > > dear all
> > > I performed pdos calculation(scf ,nscf pdos) for Cu slab ,but in lowdin
> > > charge, the Cu-p had some charge while p orbitals in Cu atom
> > > are unoccupied. if this result is wrong?
> >
> > Not necessarily. It depends on how much is "some charge". You are right
> > when you say that
> > in the Cu atom p orbitals are unoccupied (strictly), but in a solid the
> > situation is
> > different. Also empty orbitals may be involved in the binding, for
> instance
> > when some
> > charge transfer takes place (remember that in Cu the 3d shell is full and
> > there is place
> > for only 1e- in the 4s).
> > Because of this, pseudopotentials usually include among the projectors
> (or
> > in the local
> > channel) electronic states which can be empty in the atom, but not too
> much
> > higher in
> > energy wrt the occupied ones (e.g., in Cu, which is [Ar] 3d10 4s1, also
> 4p
> > are included
> > since they are only 3-4 eV higher than 4s).
> > So, if you have the 4p channel in your PP, you will get also the 4p
> > projection file from
> > projwfc.x, but these states should be restricted to a high energy region.
> > Have you checked
> > how much 4p charge (if any) is found BELOW the Fermi energy?
> >
> >
> > GS
> >
> > > thanks a lot
> > > yaldaa Kh.
> > > chem. student
> > > Azad university Iran
> > >
> > >
> > >
> ------------------------------------------------------------------------
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> > --
> >
> >
> > o ------------------------------------------------ o
> > | Gabriele Sclauzero, PhD Student |
> > | c/o: SISSA & CNR-INFM Democritos, |
> > | via Beirut 2-4, 34014 Trieste (Italy) |
> > | email: sclauzer at sissa.it |
> > | phone: +39 040 3787 511 |
> > | skype: gurlonotturno |
> > o ------------------------------------------------ o
> >
> >
> > ------------------------------
> >
> > Message: 5
> > Date: Wed, 18 Nov 2009 09:01:17 +0100
> > From: patriot pershing <science35 at gmail.com>
> > Subject: Re: [Pw_forum] confirm
> > 63d7beb150c220f0275a453fc134e323bbbcd213
> > To: pw_forum at pwscf.org
> > Message-ID:
> > <9fdec6370911180001w668d0a1id8b9bf9e87ce121c at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > dear please
> > i'm a new user of quantum espresso soft and i would run this soft under
> > windows environemment using cygwin but i haven't arrived to do this, for
> > this reason i would ask if any one can help me by giving me the detailed
> > procedure ot install and run quantum espresso under cygwin
> > thanks
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> > ------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > End of Pw_forum Digest, Vol 29, Issue 47
> > ****************************************
> >
>
>
>
> --
> Sincerely yours
>
> Jiaye Li
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> ------------------------------
>
> Message: 4
> Date: Wed, 18 Nov 2009 12:04:51 +0100
> From: Gabriele Sclauzero <sclauzer at sissa.it>
> Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B03D4D3.2070506 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Jiaye Li wrote:
> > The problem has been fixed. PWscf should be installed after the
> > compilation of mpi binary. Thanks.
>
> Isn't it the same with VASP?
>
> GS
>
> >
> >
> >
> > --
> > Sincerely yours
> >
> > Jiaye Li
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student |
> | c/o: SISSA & CNR-INFM Democritos, |
> | via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511 |
> | skype: gurlonotturno |
> o ------------------------------------------------ o
>
>
> ------------------------------
>
> Message: 5
> Date: Wed, 18 Nov 2009 12:27:19 +0100
> From: "Lorenzo Paulatto" <paulatto at sissa.it>
> Subject: Re: [Pw_forum] Cannot run parallel jobs with openmpi
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <op.u3k8rtdda8x26q at paulax>
> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
> Replying to message "Re: [Pw_forum] Cannot run parallel jobs with openmpi"
> from Gabriele Sclauzero (18/11/09):
> >> The problem has been fixed. PWscf should be installed after the
> >> compilation of mpi binary. Thanks.
> >
> > Isn't it the same with VASP?
>
> It would be quite astonishing if you could run mpi software *without* the
> mpi libraries. The next step would be to try without a computer ;-).
>
> cheers
>
>
> --
> Lorenzo Paulatto
> SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www: http://people.sissa.it/~paulatto/
>
> *** save italian brains ***
> http://saveitalianbrains.wordpress.com/
>
>
> ------------------------------
>
> Message: 6
> Date: Wed, 18 Nov 2009 03:40:40 -0800 (PST)
> From: ali kazempour <kazempoor2000 at yahoo.com>
> Subject: [Pw_forum] ee potential
> To: pw <pw_forum at pwscf.org>
> Message-ID: <79307.36495.qm at web112512.mail.gq1.yahoo.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear All
> I used EE correction for charged supercell and after that three output was
> generated that I don't know what are they?Could anyone tell me what are
> they?
> vloc1.dat
> vloc2.dat
> vcorrz.dat
>
>
> thanks a lot
>
> Ali Kazempour
>
>
>
>
>
> Fritz-Haber-Institut fax : ++49-30-8413 4701
> der Max-Planck-Gesellschaft
> Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
> D-14 195 Berlin-Dahlem / German
>
>
>
>
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>
> _______________________________________________
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> End of Pw_forum Digest, Vol 29, Issue 48
> ****************************************
>
--
Sincerely yours
Jiaye Li
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