The ABINIT Users Mailing List ( CLOSED )

[BOTTIN Francois <francois.bottin@cea.fr>]

Dear Xenophon,

Thanks a lot for your report.

Xenophon Krokidis a écrit :
> Dear François,
>
> let me summarize  the situation. I want to perform PAW type of 
> calculation at one k-point (0.5 0.5 0.5). Below I list the trials I 
> did and the observations.
>
>     * PAW
>           o Parallel (wfoptalg 1; nbdblock 6): ABINIT stays idle.
>           o Paralle (wfoptalg 1; npband 6): ABINIT runs fine
The npband keyword has no meaning for wfoptalg=1. I suspect you are 
always in sequential.
>           o Parallel (wfoptalg 14; npband 6; paral_kgb 1, ... ):
>             ABINIT runs fine
>           o Sequential : ABINIT runs fine.
>     * Norm-concerving pseudopotentials.
>           o Parallel (wfoptalg 1; nbdblock 6): ABINIT runs fine.
>           o Sequential : ABINIT runs fine
What is your keywords in these sequential cases? wfoptalg=1 or 14? And 
nbdblock=1 or 6?
That's the question of the nota bene in my previous mail.
The calculations using wfoptalg=1 and nbdblock=/1 have to work, even in 
sequential mode?
>  So it seems that there is a problem when parallelization over bands 
> is defined via the nbdblock keyword.
Yes, there is probably a problem for the parallelization over bands 
using wfoptalg=1 and nbdblock=/1.
But to be sure, would you verify your calculations work in sequential 
using wfoptalg=1 and nbdblock=6, please?
> Xenophon
> Xenophon Krokidis, PhD
> *Scienomics* <www.scienomics.com>
> T: + 33 (0)1 40 07 56 60
> F: + 33 (0)1 71 19 75 83
> M: + 33 (0)6 76 68 06 47
Regards,
Francois

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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
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