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Re: [ESPResSo] Can not use ELC

From: Axel Arnold
Subject: Re: [ESPResSo] Can not use ELC
Date: Thu, 12 Mar 2009 10:21:43 +0100
User-agent: KMail/1.7.1

Am Donnerstag 12 März 2009 10:02 schrieb address@hidden:
> Dear ALL,
> I am trying to use ELC feature with Espresso-2.1.0. I have already include
> #define ELECTROSTATICS in the myconfig file But it returned the error
> message:
> ..
> do not know coulomb method "elc": coulomb switched off
>     while executing
> "inter coulomb 3 elc 1e-4 10"
> ..

You first need to switch on the P3M method using "inter coulomb 3 p3m tunev2 
accuracy 1e-3" or so, and then elc, without Bjerrum length, i.e. inter 
coulomb elc 1e-4 10.

Note, however, that it is not sufficient to switch on ELECTROSTATICS; you also 
need to have the fftw-library installed in the devel-version, i.e. with 
header files. To check that, you can use the "code_info"-command of Espresso; 
it should either say "FFTW2" or "FFTW3". If not, look into 
obj-<xxx>/config.log to figure out why Espresso's configure didn't find your 


Dr. Axel Arnold 
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575

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