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Re: [ESPResSo-users] Local box size for Espresso 3.2.0


From: Axel Arnold
Subject: Re: [ESPResSo-users] Local box size for Espresso 3.2.0
Date: Fri, 13 Sep 2013 08:57:32 +0200
User-agent: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.8; rv:17.0) Gecko/20130801 Thunderbird/17.0.8

Hi Vincent,

you need to set the box length before setting the dpd thermostat and interactions. At the time you set the dpd thermostat, you still have a box of size 1 1 1, which on 32 processors gives too small domains, as the error says.

In older versions, the dpd cutoff wasnt checked properly, that is why your script didn't break, but the correct behavior is the new one. Also in the old version, you never could set an interaction with a range larger than then local box length.

Cheers,
Axel

On 13.09.13 04:14, Vincent Ustach wrote:
Hi All,

I am having a problem with the current version of Espresso, 3.2.0. I currently have a script with 2700 particles interacting via the DPD thermostat. I have attached the script.

When using version 3.1.1 the script runs with no problems. When using version 3.2.0 with the same .tcl script I get the following error:

background_errors 0 {013 box_l in direction 0 is too small} {013 box_l in direction 1 is too small} {013 box_l in direction 2 is too small} {002 interaction range 0.51225 in direction 0 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 1 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 2 is larger than the local box size 0.5} {013 box_l in direction 0 is too small} {013 box_l in direction 1 is too small} {013 box_l in direction 2 is too small} {002 interaction range 0.51225 in direction 0 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 1 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 2 is larger than the local box size 0.5} 1 <consent> 2 <consent> 3 <consent> 4 <consent> 5 <consent> 6 <consent> 7 <consent> 8 <consent> 9 <consent> 10 <consent> 11 <consent> 12 <consent> 13 <consent> 14 <consent> 15 <consent> 16 <consent> 17 <consent> 18 <consent> 19 <consent> 20 <consent> 21 <consent> 22 <consent> 23 <consent> 24 <consent> 25 <consent> 26 <consent> 27 <consent> 28 <consent> 29 <consent> 30 <consent> 31 <consent>
    while executing
"thermostat dpd 1.0 1.0 0.11225"
    (file "dpd.tcl" line 46)

it looks like the script is setting the box size on its own. To counter this I have included "setmd node_grid 4 4 2" for 32 processors and this seems to have no effect.

When the Lattice Boltzmann equation (lbfluid and thermostat LB) are used, there are no problems that I can tell.

Best Regards,

--Vincent Ustach
  University of California, Davis


--
JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609




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