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