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Re: [ESPResSo-users] constraint violated by a particle

From: Georg Rempfer
Subject: Re: [ESPResSo-users] constraint violated by a particle
Date: Thu, 17 May 2012 16:14:44 +0200
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:12.0) Gecko/20120430 Thunderbird/12.0.1

Hello Soheila,

this error means that at least one particle is located inside the constraint. This can have several reasons. The most common one is that your time step it too big, which allows a particle that travels at a high enough velocity to jump over the singularity of the LJ potential in one time step. Another reason could be that there are particle types present in the system, which do not interact with the constraint due to a missing wall-particle interaction. Such particles could freely travel into the constraint and cause this error.

The information you gave is not sufficient for us to determine the actual cause. If you can not track down the mistake after this, please show us your whole simulation script, or even better, a simplified, cleaned up version which reproduces the error.

Georg Rempfer

Am 16.05.2012 11:19, schrieb address@hidden:

I am
trying to simulate a system of
several polymers by using Espresso package. I have two constraints in my
system which I have constructed
them by the following commands (with box_l=100):

1:    constraint wall
normal 0 0 1 dist 5 type 5
penetrable 0

2:    constraint wall
normal 0 0 -1 dist -80 type 6
penetrable 0

I know that all of the polymers are in Z>5 and Z<80
at the beginning of the simulation. When I start the simulation, all polymers
aggregate on the first (type=5) constraint (Lj-Epsilon of that is 3) after
about 5000 time steps.

The simulation stops with a background error (below) after
about 10000-20000 time steps.

error :{061: wall constraint 0 violated by particle …}

I have performed this simulation many times with
different parameters, but I have not got any good result. I must consider a
special point (about constraints) in my simulation?

I would be thankful if you guide me.

Best Wishes,


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