|Subject:||Re: [ESPResSo-users] minimum number of cells|
|Date:||Wed, 16 Jul 2014 22:12:01 +0200|
|User-agent:||Mozilla/5.0 (Macintosh; Intel Mac OS X 10.9; rv:24.0) Gecko/20100101 Thunderbird/24.6.0|
On 16.07.14 18:59, Xikai Jiang wrote:
You don't get a warning, but an error message, since Espresso would produce incorrect results. We need at least two cells per spatial dimension to make the minimum image convention unambiguous. minimum_num_cells however counts per core, so if you have 2 cores, you just need 4, and for 4 cores 2.
No, first of all you cannot set minimum_num_cells to a lower value, since ESPResSo wants to avoid computing incorrect results. As a consequence, there is a limit to the cutoff depending on the box size. You simply cannot use r_cut 3.3 in a box smaller than 6.7. Either, you put more particles to increase the box size, or you don't insist on your parameters, but rather let P3M tune them.
-- JP Dr. Axel Arnold ICP, Universität Stuttgart Allmandring 3 70569 Stuttgart, Germany Email: address@hidden Tel: +49 711 685 67609
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