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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 11 Dec 2017 14:28:03 -0500

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.



Bahman Daneshian

Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.