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[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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[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: Nnanna Ukoji <nukoji@...7190...>
Date: Fri, 17 Nov 2017 12:27:40 +0100

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.

Attachment: log.lammps
Description: Binary data