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Re: [ESPResSo-users] Dipole simulation using p3m


From: Peter Kosovan
Subject: Re: [ESPResSo-users] Dipole simulation using p3m
Date: Tue, 9 Aug 2011 16:38:23 +0200 (CEST)
User-agent: Alpine 2.00 (LNX 1167 2008-08-23)

Hello Aparna

The message means that the stress tensor you get does not account for the 
contribution from dipolar interactions. When you ask for the stress tensor, 
Espresso produces some value but the dipolar contribution is missig because the 
corresponding part of the code has not been implemented.

If you read the user guide, it says: "Warning: Stress tensor works only with certain 
interactions and features. Same restrictions as in the case of Pressure are applicable 
(see scetion 8.1.21)." There is an unresolved methodological problem of how to 
include the contribution of torques to the pressure tensor if you have point-like objects 
with non-central interactions.

peter

--
Peter KoŇ°ovan
Institute of Computational Physics
University of Stuttgart
Pfaffenwaldring 27
70569 Stuttgart
Germany

On Tue, 9 Aug 2011, Sreekumari  Aparna wrote:

Hello all,

I am trying to simulate a dipole system using the interaction dipolar p3m, I have added the extra 
feature called "FFTW" in "myconfig.h". While running, it is showing the 
following warnings:

virials Not working for dipoles P3M .... pressure.h
WARNING: stress tensor calculated, but dipolar P3M stress tensor not implemented
WARNING: things have been added to the coulomb virial and p_tensor arrays 
!!!!!!!

I am not able to understand these warnings, could you please help me to figure 
it out?

Thank you,

Regards,
Aparna


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