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Re: [lammps-users] Error on proc 0: Out of range atoms - cannot compute PPPM
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Re: [lammps-users] Error on proc 0: Out of range atoms - cannot compute PPPM


From: bahman daneshian <bahmanpbamp@...24...>
Date: Wed, 13 Dec 2017 11:24:05 +0330

so what does this tell you about where the problem with your input could be?​ 

Dr. Axel, I found the problem. the problem was the Tdamp value. After detail studying the lammps doc, I found out that the typical Tdamp factor must be around 100 times of the selected time step. So, now the model works correctly at 300K by nvt system. thank you very much for your helpful advices.

Yours Sincerely,
Bahman



Bahman Daneshian

On 11 December 2017 at 22:58, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Mon, Dec 11, 2017 at 2:16 PM, bahman daneshian <bahmanpbamp@...24...> wrote:
​so what does this tell you about where the problem with your input could be?​ 
Actually, I remember that in NVT as well as NPT ensembles, damping factor value usually caused larger expansion and shrinkage in the atomic structure rather than NVE ensembles. Therefore, I guess the atomic larger fluctuations caused by thermostating may cause atoms to loose and consequently this Error.

​no. this makes no sense and has no foundation in physics. in fix nvt there are no volume changes anyway.​ this is pure speculation and wrong. 
 

​i don't think so. the explanation for that is different. but it is a good sign, as it indicates that your initial structure is very close to the minimal, i.e. 0K geometry.

So, Maybe it is better to apply atomic basics with higher precision accuracy.

​that makes no sense, too.

axel.​

 

Bahman Daneshian



--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.