|From:||Nnanna Ukoji <nukoji@...7190...>|
|Date:||Fri, 17 Nov 2017 13:50:46 +0100|
This usually means that the geometry of your system is bad. Check for close contacts between atoms.
From: Nnanna Ukoji <nukoji@...7190...>
Sent: Friday, November 17, 2017 12:27:40 PM
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 unstableBest regards,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.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.
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.