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Re: [ESPResSo] p3m method

From: Axel Arnold
Subject: Re: [ESPResSo] p3m method
Date: Wed, 18 Feb 2009 13:16:18 +0100
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Am Mittwoch 18 Februar 2009 12:25 schrieb Owen Hickey:
> It sounds like you may have compiled Espresso with electrostatics disabled.
> Try recompiling with the line
> /* #define ELECTROSTATICS */
> replaced with
> in the file myconfig.h.  Espresso only compiles certain routines depending
> on which lines are commented (/* text between these symbols is commented
> */) and those which are not in the file myconfig.h.  The P3M method
> requires that you compile with the electrostatics package.  I hope this
> helps!


I just want to add that P3M also does not get compiled in if you do not have 
the development-version of FFTW installed. To check wether FFT is compiled 
in, start Espresso and run code_info. The output should contain either FFTW2 
or FFTW3, otherwise, Espresso did not find the FFTW-headers and/or library. 
In this case take a look at obj-<xxx>/config.log to figure out what is 


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

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