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- From: "Guillaume Dumont" <dumont.guillaume@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] parallelism over bands in ABINIT
- Date: Mon, 13 Nov 2006 10:55:14 -0500
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Dear Dr. Bottin,
Does your input file work with npfft=nproc=4 and
npband=1?
The one I sent you worked for the 4 cpus case, but I'm quite sure it did not for some other number of cpus. However, the code does not crash as for the band only case, it just hangs and do nothing.
Did you test a lower ngfft in the third dimension (512 is
beyond all the ones used in our tests)?
No. But I'll do it.
Thank you. With your 5.2.3 version you could reach a linear scaling up
to 100 processors (-O3 optimisation, optimized librairies on your
plateform ...).
Actually I had compiled Abinit with -O2 (some files caused errors for -O3) and without optimized librairies. I'll certainly try that too.
The input and pseudopotential files used in our tests are enclosed. I
will send you personnaly the timing of these calculations (which is too
big for the forum). Please, send me your results on scaling.
I'll run your case as well and send you the results with a complete description of the machine it has been tested on.
Thanks a million!
On 11/13/06, Francois Bottin <
Francois.Bottin@cea.fr> wrote:
Dear Dr. Dumont,
Guillaume Dumont wrote:
> Dear Dr. Zerah and Bottin,
>
> First of all, thanks for this detailed reply. As I mentionned it in my
> second post (the one on the developpper's mailling list) the code
> works well, for npband=npfft=1, but behaves abnormally when EITHER
> npband OR npfft is set to one and the other variable is set to the
> actual number of processors. I have attached a case in which an MPI
>
I alsor forgot to mention that the npfft input variable have to be lower
than min(ngfft(2),ngfft(3))/2. I think you're not concerned by this
restriction.
Note that the* band only* and *FFT only* //ations become rapidly
unefficient when the number of processors increases. The second more
faster than the first. This is the point of this work. The data are
split over the two dimensions of the processor grid and the
communications are generally performed along one dimension only. Even if
*band only* and *FFT only* //ations have to work for comparisons, they
have not to be used in production.
>
> Your scaling results are very impressive! I would like to see one or
> two output files including detailed time analysis (timopt -1) to
> compare with my own runs and see where the main timming differences
> are. Could you also provide me your input files for your gold case so
> that I can test it on my machine and see if I get similar performance.
Thank you. With your 5.2.3 version you could reach a linear scaling up
to 100 processors (-O3 optimisation, optimized librairies on your
plateform ...). To obtain this results on 200 processors you will wait
the next release :-) .
The input and pseudopotential files used in our tests are enclosed. I
will send you personnaly the timing of these calculations (which is too
big for the forum). Please, send me your results on scaling.
>
> I have checked in my output files and it seems that lobpcg represents
> around 90% of the total time.
Yes. This is also our experience (see the results for Gold in the
previous mail).
> Regards,
Best regards.
Francois Bottin
--
##############################################################
Francois Bottin tel: 01 69 26 41 73
CEA/DIF fax: 01 69 26 70 77
BP 12 Bruyeres-le-Chatel email: Francois.Bottin@cea.fr
##############################################################
iscf 7 npulayit 10
useylm 0
#For the parallelisation
npband 27 npfft 4
timopt -1
fftalg 401 wfoptalg 4 fft_opt_lob 2
iprcch 0 intxc 0
nband 648
ecut 24 ngfft 108 108 108
acell 3*23.01
occopt 3 tsmear 0.002
enunit 2 #sorties dans toutes les unites
nkpt 1 istwfk 1
nstep 15
rprim 1. 0. 0.
0. 1. 0.
0. 0. 1.
toldfe 1.e-7
znucl 79.0
natom 107 ntypat 1 typat 107*1
#total number of atoms= 107
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
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Troullier-Martins psp for element Au Thu Oct 27 17:58:22 EDT 1994
79.00000 11.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.710 12.096 0 2.0761953 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 2.329 4.015 1 3.0973349 l,e99.0,e99.9 ,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 13.861 18.519 1 1.9261744 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1.84225747565994 1.72828030557005 9.43000986633162 rchrg,fchrg,qchrg
0 =l for Troullier-Martins pseudopotential
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2 =l for Troullier-Martins pseudopotential
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--
Guillaume Dumont
=========================
guillaume.dumont.1@umontreal.ca
dumont.guillaume@gmail.com
(514) 341 5298
(514) 343 6111 ext. 13279
- parallelism over bands in ABINIT, Geneste Gregory, 11/02/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/02/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Yann Pouillon, 11/02/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Francois Bottin, 11/10/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/10/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Francois Bottin, 11/13/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/13/2006
- {Filename?} Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/23/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Francois Bottin, 11/24/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/27/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/27/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Anglade Pierre-Matthieu, 11/28/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Anglade Pierre-Matthieu, 11/28/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/28/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Anglade Pierre-Matthieu, 11/28/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/30/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Francois Bottin, 11/30/2006
- {Filename?} Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/23/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/13/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Francois Bottin, 11/13/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/10/2006
- Re: [abinit-forum] parallelism over bands in ABINIT, Guillaume Dumont, 11/02/2006
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