Fix qeq/point WARNING: H matrix size has been exceeded

LAMMPS LAMMPS Beginners
1

Dear LAMMPS users,

I am trying to run simulation for an ionic liquid system with QEq. However, during energy minimization and NPT equilibration at 298 K, I got the following error message:

WARNING: H matrix size has been exceeded: m_fill=7658 H.m=5554
(…/fix_qeq_point.cpp:168)

The job is not killed, but it is also not running anymore. I am using the below command for QEq:

fix 1 all qeq/point 2000 10 1.0e-6 5000 param.qeq1

I learned from previous topic and change Nevery to 1. Then the job can run now.

fix 1 all qeq/point 1 10 1.0e-6 5000 param.qeq1

In this case, I would like to ask how to choose the Nevery for QEq, and how it would affect the charge during simulation if the Nevery is too short or too long? I am very new to this and I would appreciate any help on setting up QEq.

Best regards,
Ziru

2

What version ist of LAMMPS is this with?

3

You must be following some publication(s) where you got the parameters and the overall model. There should be detailed explanations of how to apply those and what settings to use etc.

Perhaps you should start with using a model that does not require charge equilibration.

Please note that this forum can help you with technical issues, but the task to guide you to do meaningful research is that of your adviser or your designated tutor. A forum cannot replace that.