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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 06:10:49 -0400

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

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 <>
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. 
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


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.
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