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[ESPResSo] a question about domain decomposition

From: Ana Vila Verde
Subject: [ESPResSo] a question about domain decomposition
Date: Fri, 09 May 2008 15:57:34 +0200
User-agent: Thunderbird (X11/20071115)

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?

Thank you for all the help you can provide; I really appreciate it. Best regards,


Ana Vila Verde
Post-doctoral scholar
FOM Institute for Atomic and Molecular Physics [AMOLF]
P.O.Box 41883
1009 DB Amsterdam
The Netherlands
Phone: +31-20-6081392
Fax: +31-20-6684106
E-mail: address@hidden

University of Minho
Physics Center
Campus de Gualtar
4710-057 BRAGA

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