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Re: [lammps-users] WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step and ERROR on proc 0: Non-numeric atom coords - simulation unstable
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Re: [lammps-users] WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step and ERROR on proc 0: Non-numeric atom coords - simulation unstable


From: Michał Kański <michal.kanski@...2460...>
Date: Fri, 17 Nov 2017 13:27:18 +0000

Some useful links can be found here: http://lammps.sandia.gov/prepost.html


Personally, I would recommend VMD (http://www.ks.uiuc.edu/Research/vmd/) and TopoTools plugin (https://sites.google.com/site/akohlmey/software/topotools) for converting pdb to lammps charge format.


Michal


From: Nnanna Ukoji <nukoji@...7190...>
Sent: Friday, November 17, 2017 1:50:46 PM
To: Michał Kański
Cc: lammps-users@lists.sourceforge.net
Subject: Re: [lammps-users] WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step and ERROR on proc 0: Non-numeric atom coords - simulation unstable
 
Thank you for the quick response, It is indeed helpful. I just changed the data file to one of the data files in the example directory and it ran perfectly without warning or error.

Please how can I generate a good data file for my system.

I used packmol to solvate the ethylene carbonate and lithium hexafluorophosphate which generated a .pdb file I viewed with VNL. I tried to save the solvate as a lammps data but VNL could only save it as atomic atom_style data with the charge (q) column missing, while I am using charge atom_style for my simulation.

Is there a better means I can generate a data file compatible with charge atom_style for my system.?

Best regards,

N.

On 17 November 2017 at 13:17, Michał Kański <michal.kanski@...2460...> wrote:

This usually means that the geometry of your system is bad. Check for close contacts between atoms. 


Michal


From: Nnanna Ukoji <nukoji@...7190...>
Sent: Friday, November 17, 2017 12:27:40 PM
To: lammps-users@...396...sourceforge.net
Subject: [lammps-users] WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step and ERROR on proc 0: Non-numeric atom coords - simulation unstable
 
Dear LAMMPS users,

I'm trying to model a Li-ion battery electrolyte (LiPF6 + C3H4O3) using the ReaxFF forcefield at constant NVT. I'm using "lammps-11Aug17" version of LAMMPS.
I fixed my temperature at 330K with an equilibration run of 120ps during which I get the WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step and the temperature, kinetic energy and pressure outputs nan on screen as shown in the log.lammps file.
The simulation finally aborts leaving the  ERROR on proc 0: Non-numeric atom coords - simulation unstable.

Please I will appreciate suggestions on why I have this error and warning

The simplified input is also included in the log.lammps file attached here.

Best regards,
N.