LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
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
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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 12:17:37 +0000

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@lists.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.