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Re: [ESPResSo] a question about domain decomposition
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] a question about domain decomposition |
Date: |
Fri, 9 May 2008 16:52:44 +0200 |
User-agent: |
KMail/1.7.1 |
Am Freitag 09 Mai 2008 15:57 schrieb Ana Vila Verde:
> Dear Espresso users/developers,
>
> Could someone clarify what happens during an Espresso simulation when
> the *cellsystem* option is not specified in the simulation input file?
>
> The reason I am confused is that the Espresso manual says "The domain
> decomposition cellsystem is the default system...". Does this mean that
> this option is active even if my input file does NOT include
> "cellsystem domain_decomposition"? Or does this sentence mean that this
> is normally the most appropriate option, so for most simulations I
> should explicitly include it in the simulation input file?
>
> If I don't specify any cellsystem in my simulation input file, is
> Espresso simply calculating all non-bonded interactions (the number of
> which goes as n²), or is it using domain decomposition?
If you do not specify anything, Espresso uses domain decomposition - I think
that is what typically is meant by "default".
Axel
--
Dr. Axel Arnold
Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)
Schloss Birlinghoven
53754 Sankt Augustin
Germany