LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] out of range atoms - cannot compute PPPM
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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
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@lists.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
---------------
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users