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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: DUNDAR YILMAZ <duy42@...122...>
Date: Fri, 17 Nov 2017 08:55:05 -0500 (EST)

Hi 
This is most probably initial configuration errror. There are some atoms very close to each other. 
Try to build system again or you can try running at very low temperature first then minimize the system. Or you can degrease the charge accuracy first run couple of thousand steps and change back to original. 
Dundar. 

Sent from my iPhone

On Nov 17, 2017, at 6:27 AM, Nnanna Ukoji <nukoji@...7190...> wrote:

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.
<log.lammps>