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Re: [lammps-users] out of range atoms - cannot compute PPPM
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Re: [lammps-users] out of range atoms - cannot compute PPPM


From: ss3763 <ss3763@...1685...>
Date: Mon, 19 Jun 2017 06:35:53 -0400

 Increasing the neighbour skin distance is  not the solution. 

Please refer to the archives both of you. 


Arun 



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-------- Original message --------
From: Mohammad Rafat Sadat <msadat@...3324...>
Date: 6/19/2017 06:21 (GMT-05:00)
To: ss3763 <ss3763@...1685...>
Cc: Jana Pritam <pritam.jana@...3660...>, LAMMPS Users Mailing List <lammps-users@lists.sourceforge.net>
Subject: Re: [lammps-users] out of range atoms - cannot compute PPPM

There are indeed archived solutions of this common problem. The very typical solution is to increase the neighbor skin distance. 

Mohammad Rafat Sadat
Graduate Assistant (PhD candidate)
Department of Civil Engineering and Engineering Mechanics,
University of Arizona,
PO Box 210072 • 1209 E. Second Street, Room 207A, Tucson, AZ 85721

On Mon, Jun 19, 2017 at 3:10 AM, ss3763 <ss3763@...1685...> wrote:
Hi again. 

This is expected during equilibration. 

Now question is how to equilibrate the system.

Again I would ask you please refer to the archives for the solutions. 

There are good suggestions by Dr.Axel.

Good luck
Arun. 




Sent from my T-Mobile 4G LTE Device
-------- Original message --------
From: Jana Pritam <pritam.jana@...3660...>
Date: 6/19/2017 04:58 (GMT-05:00)
To: LAMMPS Users Mailing List <lammps-users@...396...sourceforge.net>
Subject: Re: [lammps-users] out of range atoms - cannot compute PPPM

Hi Arun, 
Thank you very much. I checked the initial geometry and the box dimension. They are fine. What I understood from the simulations, when I run with NVT, there is no such kind of error. When I use NPT simulations, volume of the box is changed to obtain the required pressure and the error appears. 
Best
Pritam
-----
On 18 Jun 2017, at 18:03, S Arun Srikant Sridhar <ss3763@...1685...> wrote:

Hi Pritam. 

Please search the archives for the solutions. 

Check the initial geometry and observe thermodynamic outputs and the box dimensions

Arun 


On 06/18/17, Jana Pritam <pritam.jana@...3660...> wrote:
Dear all,
I am using SPCE/fw water model for NPT simulation with periodic boundary condition along x,y,z. I use fix shake command. I obtain an error with "out of range atoms - cannot compute PPPM”
Could you please help me to overcome this problem? If you need more information I will be happy to supply it.
Best
Pritam
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