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Re: [ESPResSo-users] Maximum number of interactions and particles
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo-users] Maximum number of interactions and particles |
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Date: |
Fri, 09 Aug 2013 17:59:11 +0200 |
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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.
Axel
--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609