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Re: [abinit-forum] Large-cell calculations

From: Yann Pouillon <yann.pouillon@ehu.es>
To: forum@abinit.org
Subject: Re: [abinit-forum] Large-cell calculations
Date: Wed, 25 Nov 2009 13:17:57 +0100
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Organization: European Theoretical Spectroscopy Facility (ETSF)

Hi,

Le Mon, 23 Nov 2009 09:21:16 +0100, BOTTIN Francois <francois.bottin@cea.fr>
a écrit :

> 2) I suspect the diagonalisation to be responsible for the crash.
> Indeed, the current
> implementation of ScaLAPACK is not satisfactory and shows a very poor
> scaling as a function of the number of band/FFT-processors.

I'm not using ScaLAPACK for the moment.

> PS: Yann, do you launch Abinit on 1000 band/FFT-cores? Or more?

Not yet. I wanted first to start with a smaller system (~ 400 bands) and tune
the convergence parameters, before going to the big stuff.

Best regards,

Yann.

--
Yann Pouillon European Theoretical Spectroscopy Facility (ETSF)
Tel: (+34) 943 01 83 94 Centro Joxe Mari Korta, Avenida de Tolosa, 72
Fax: (+34) 943 01 83 90 20018 Donostia-San Sebastián (Gipuzkoa)
Web: http://www.etsf.es/ España

[abinit-forum] Large-cell calculations, Latévi Max LAWSON DAKU, 11/21/2009
- Re: [abinit-forum] Large-cell calculations, Yann Pouillon, 11/21/2009
  - Re: [abinit-forum] Large-cell calculations, Latévi Max LAWSON DAKU, 11/22/2009
- Re: [abinit-forum] Large-cell calculations, 6671011, 11/22/2009
  - Re: [abinit-forum] Large-cell calculations, Latévi Max LAWSON DAKU, 11/22/2009
- Re: [abinit-forum] Large-cell calculations, BOTTIN Francois, 11/23/2009
  - Re: [abinit-forum] Large-cell calculations, Yann Pouillon, 11/25/2009
    - Re: [abinit-forum] Large-cell calculations, BOTTIN Francois, 11/25/2009
      - Re: [abinit-forum] Large-cell calculations, Yann Pouillon, 11/25/2009