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Re: [ESPResSo] bond broken between particles


From: Axel Arnold
Subject: Re: [ESPResSo] bond broken between particles
Date: Tue, 16 Mar 2010 10:06:26 +0100
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On Friday 12 March 2010 18:08:56 Guillaume Larsen wrote:
> dear all,
>
> I am writing a script to simulate a feedstock of polymer chains and
> particles. I am experiencing a problem from the very beginning of the
> warm-up. ESPResSo returns the following message:
> Error in startup script: background_errors 1 {083 bond broken between
> particles 176 and 175} If I remove the particles there is no more problem.
> On the "background_errors resolved" webpage
> (http://espressowiki.mpip-mainz.mpg.de/espresso/dg/html/background_errors.h
>tml), it is advised to use a new force.h file for the compilation. But even
> after having replaced the file, the problem still happens. Does anybody
> have a clue?

Hi,

this page just lists where you can look for the source code that raised a 
certain background error. The page does not suggest to replace files. 
Normally, however, the error messages should be sufficient to understand the 
problem without looking into the code.

In your case, as the message says, a bond broke, i.e. you were using for 
example a FENE-bond and extended it beyond its cutoff. That happens if you do 
not equilibrate your chains carefully enough.

Many regards,
Axel

-- 
Dr. Axel Arnold Tel: +49 711 685 63593
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany




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