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Re: [ESPResSo-users] Maximum number of interactions and particles

From: Axel Arnold
Subject: Re: [ESPResSo-users] Maximum number of interactions and particles
Date: Fri, 09 Aug 2013 17:59:11 +0200
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:17.0) Gecko/20130620 Thunderbird/17.0.7

On 08/09/2013 02:19 PM, Jezreel Castillo wrote:
I would like to inquire if there is a maximum number of interactions and particles ESPResSo can handle? Thank you.

Well, it is limited by the amount of memory your computer has:

- per particle, we need about 150 byte

- per interaction cell, we need around 50 byte. The size of these cells is volume/(max. interaction range)^3, so for very dilute, barely interacting particles, that can also get out of hand

- nonbonded interactions are stored in a matrix of types, so that the memory consumption is around 200 bytes * #types^2. So having hundreds of particle types might be a bad idea.


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

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