[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ?

From: Christoph Junghans
Subject: Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ?
Date: Mon, 19 Jul 2010 15:18:50 +0200
User-agent: Mozilla/5.0 (X11; U; Linux i686 (x86_64); de; rv: Gecko/20100713 Thunderbird/3.1.1 ThunderBrowse/3.3.1

Am 19.07.2010 10:51, schrieb Jacob Kirkensgaard:
Hi Christoph

A while ago you wrote this in reply to Marek:

One way is probably to use DPD thermostat together with tabulated DPD
potential/force but this is
a little bit uncomfortable solution.
And slow....

He then did a quick fix and modified the soft-shere header to do standard 
Groot-Warren like DPD. I just did a quick test of both tabulated and this 
soft-sphere implementation and there is no speed difference - did you only mean 
slow compared to a 'real' implementation of the DPD setup or am I missing 
something, should the soft-sphere approach be quicker than the tabulated...?
Good to know, ao I was wrong. The idea was that memory access (tabulated interactions) are not as fast as calculating Lennard-Jones.
But this can be platform- and compiler- dependent...



PS: If the DPD stuff is now working, please send us the patch...


Dipl.-Phys. Christoph Junghans
Max Planck Institute for Polymer Research
Theory Group
POBox 3148
D 55021 Mainz, Germany

Phone: +49 6131 379 335

reply via email to

[Prev in Thread] Current Thread [Next in Thread]