[Pw_forum] problems with pp.x for parallel processing
I know that pp.x works well without k-parallelization, but for this I need to recalculate nscf with wf_collect which takes pretty much time and more memory sources. Best, Natalia Dr. Natalia Pavlenko Institute for Condensed Matter Physics, Lviv, Ukraine Tel.: +38-0322-707401 Fax: +38-0322-761158 --- On Sat, 10/8/11, Paolo Giannozzi wrote: > From: Paolo Giannozzi > Subject: Re: [Pw_forum] problems with pp.x for parallel processing > To: "PWSCF Forum" > Date: Saturday, October 8, 2011, 1:07 PM > There is definitely some problem with > k-point parallelization > (-npool option) in pp.x. However, it worked for me if the > "wf_collect" option is used and pp.x is launched without > k-point parallelization > > P. > --- > Paolo Giannozzi, Dept of > Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] problems with pp.x for parallel processing
There is definitely some problem with k-point parallelization (-npool option) in pp.x. However, it worked for me if the "wf_collect" option is used and pp.x is launched without k-point parallelization P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] input and output of average.x
Dear Dr, Giannozi, The output pf "average.x" provides a three-column quantity. I was wondering which quantity is averaged. Actually, I want to get the psi of the structure on different planes and get the planar average of this psi. I was wondering whether I can get the planar average of psi with this program. If positive what the filename should be. Thank you very much. M Alaaii -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111008/6a5d58c5/attachment.htm
[Pw_forum] Compile error when using Cygwin and gfortran 4.7
Hello Folks,
I am band new to quantum espresso and have been trying to get it compiled
on my Windows system using Cygwin.
I have successfully ran ./configure.
During the make pw process I ran into this error. I searched the archives
with no luck. The message seems to indicate it is a compiler error and not
with quantum espresso.
The manual section 2.7 mentions that the compiler is probably buggy and says
*'Try to lower the optimization level, or to remove optimization just for
the routine that has problems. If it doesn't work, or if you experience
weird problems at run time, try to install patches for your version of the
compiler'*
How would I go about lowering the optimization level? I am using the latest
gfortran 4.7 for cygwin, might it help to go back to some previous version?
Any help would be appreciated,
Sean
Oregon State University
( cd SRC; make )
make[3]: Entering directory `/home/smuir/QESource/
espresso-4.3/lapack-3.2/SRC'
gfortran -O3 -g -c dlarrv.f -o dlarrv.o
dlarrv.f: In function `dlarrv':
dlarrv.f:895:0: error: insn does not satisfy its constraints:
(insn 2435 54 2436 47 (set (mem/c:SI (plus:SI (reg/f:SI 7 sp)
(const_int 108 [0x6c])) [0 S4 A32])
(reg/v/f:SI 15 st(7) [orig:827 indexw ] [827])) dlarrv.f:1 50
{*movsi_internal}
(nil))
dlarrv.f:895:0: internal compiler error: in reload_cse_simplify_operands, at
postreload.c:403
Please submit a full bug report,
with preprocessed source if appropriate.
See <http://gcc.gnu.org/bugs.html> for instructions.
make[3]: *** [dlarrv.o] Error 1
make[3]: Leaving directory
`/home/smuir/QESource/espresso-4.3/lapack-3.2/SRC'
make[2]: *** [lapacklib] Error 2
make[2]: Leaving directory `/home/smuir/QESource/espresso-4.3/lapack-3.2'
make[1]: *** [liblapack_internal] Error 2
make[1]: Leaving directory `/home/smuir/QESource/espresso-4.3/extlibs'
make: *** [liblapack] Error 2
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[Pw_forum] problem
i doped one atom on carbon nanotube in few positions. how understand which position is good? thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111008/04c8fb6e/attachment.htm
[Pw_forum] RE : problem
Could you be more precise and sign your post!! Cyrille = Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI, Bat. 462 email cyrille.barreteau at cea.fr 91191 Gif sur Yvette Cedex FRANCE Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ == Message d'origine De: pw_forum-bounces at pwscf.org de la part de mariam malmir Date: sam. 08/10/2011 11:45 ?: pw_forum at pwscf.org Objet : [Pw_forum] problem i doped one atom on carbon nanotube in few positions. how understand which position is good? thanks -- next part -- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 2684 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0b60d733/attachment.bin
[Pw_forum] problem
Hi mariam, a possible criteria to choose a good position is using the position with minimal total energy. please provide you affiliation PhD stud Arles V. Gil Rebaza IFLP - Argentine 2011/10/8 mariam malmir > i doped one atom on carbon nanotube in few positions. > how understand which position is good? > thanks > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111008/381206a8/attachment.htm
[Pw_forum] RE : how to calculate magnetic moment on each atoms
thank you very much 2011/10/5 BARRETEAU Cyrille > > You can use projwfc.x to obtain a lowdin projection onto atomic like > wavefunctions of the electronic density. > You will obtain both local integrated quantities (local charges and > moments) and local density of > states on each atom and orbital. > > cyrille > > = > Cyrille Barreteau phone : +33 (0)1 69 08 29 51 > CEA Saclay fax : +33 (0)1 69 08 84 46 > IRAMIS, SPCSI, Bat. 462 email cyrille.barreteau at cea.fr > 91191 Gif sur Yvette Cedex > FRANCE > > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > == > > > > Message d'origine > De: pw_forum-bounces at pwscf.org de la part de patriot pershing > Date: mer. 05/10/2011 09:06 > ?: Pw_forum at pwscf.org > Objet : [Pw_forum] how to calculate magnetic moment on each atoms > > dear any one: > i have performed scf calculations for Ferromagnetic (FM) and > anti-ferromagnetic (AFM) state of C doped ZnO and i would known how to > calculate the magnetic moment on each atoms in my supercell as well as > electronic charge density for the spin up and down > best regards > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111008/c47e4452/attachment.htm
[Pw_forum] problems with pp.x for parallel processing
In my opinion, the easiest way to solve this problem is to add wf_collect=.t.
in nscf calculation "input" file, then use pp.x output without
parallelism.
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-10-08 02:09:04,"Natalia Pavlenko" wrote:
>I tried two different possibilities: first, I used the same number of pools
>("-npool 2") in nscf and in pp.x. In this case I received the message:
>-
>from local_dos : error # 1
> problems with xk_pool
>--
>Second, I tried to run pp.x without setting the option npool
>(just pp.x < case_rho.in > case_rho.out), in this case I get the following
>message after the crash:
>--
>from postproc : error # 1
>pw.x run with a different number of pools. Use wf_collect=.true.
>---
>
>Best regards, N. Pavlenko
>Dr. Natalia Pavlenko
>Institute for Condensed Matter Physics,
>Lviv, Ukraine
>
>Tel.: +38-0322-707401
>Fax: +38-0322-761158
>
>
>
>--- On Fri, 10/7/11, Paolo Giannozzi wrote:
>
>> From: Paolo Giannozzi
>> Subject: Re: [Pw_forum] problems with pp.x for parallel processing
>> To: "PWSCF Forum"
>> Date: Friday, October 7, 2011, 10:40 AM
>>
>> On Oct 7, 2011, at 18:19 , Natalia Pavlenko wrote:
>>
>> > I am trying to calculate charge density plots using
>> pp.x for 8
>> > parallel
>> > processors. The scf and nscf calculations are
>> successfully finished.
>> > With pp.x, I receive the following warning after the
>> CRASH:
>>
>> you didn't try to run on a diferent number of pools from
>> the one
>> used in the nscf calculation?
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of
>> Chemistry,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] problems with pp.x for parallel processing
Dear Paolo, In attachment I am sending 3 job scripts for a simple SrTiO3 layered structure which can be calculated pretty fast: (1)scf, (2)nscf and (3) pp.x for evaluation of charge density contours. The scf and nscf calculations are performed without any problem, but pp.x is crashed with the same warning: from local_dos : error # 1 problems with xk_pool I would be grateful for your assistance. With best regards, Natalia - Dr. Natalia Pavlenko Institute for Condensed Matter Physics, Lviv, Ukraine Tel.: +38-0322-707401 Fax: +38-0322-761158 --- On Fri, 10/7/11, Paolo Giannozzi wrote: > From: Paolo Giannozzi > Subject: Re: [Pw_forum] problems with pp.x for parallel processing > To: "PWSCF Forum" > Date: Friday, October 7, 2011, 1:32 PM > > On Oct 7, 2011, at 22:29 , Natalia Pavlenko wrote: > > > It does not work, unfortunately. > > please provide an example that can be run in a reasonable > amount of time > > P. > --- > Paolo Giannozzi, Dept of > Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- A non-text attachment was scrubbed... Name: 0job Type: application/octet-stream Size: 3353 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0f7330ed/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: 0job_nscf Type: application/octet-stream Size: 3407 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0f7330ed/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: 0job_rho Type: application/octet-stream Size: 2500 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0f7330ed/attachment-0002.obj
