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Re: [ESPResSo-users] RDF function in large systems

From: Axel Arnold
Subject: Re: [ESPResSo-users] RDF function in large systems
Date: Sun, 6 Feb 2011 14:04:41 +0100
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On Saturday 05 February 2011, Mikhail Stukan wrote:
> Dear all,
> I have a strange results for rdf function calculated in a relatively
> large system (450000 particles). It has negative values (!) and looks
> like a proper one but reflected into the negative semi plate. Do I
> understand correctly that this is related to the large number of
> particles and exceeding some integer/ long integer values ?

All integers are so far 32 Bit, so that is in general possible. With 450,000 
particles the total count of samples is certainly too large. You can just 
change the variable cnt to long long in the calc_rdf function, that should fix 


JP Dr. Axel Arnold      Tel: +49 711 685 67609
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany

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