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

From: Mikhail Stukan
Subject: Re: [ESPResSo-users] RDF function in large systems
Date: Mon, 7 Feb 2011 14:44:47 +0300

Thank you Axel!

This solves the problem.

Thanks and best regards,

On Sun, Feb 6, 2011 at 4:04 PM, Axel Arnold <address@hidden> wrote:
> 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
> it.
> Axel
> --
> JP Dr. Axel Arnold      Tel: +49 711 685 67609
> ICP, Universität Stuttgart      Email: address@hidden
> Pfaffenwaldring 27
> 70569 Stuttgart, Germany

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