About number of cpus when running ReaxFF MD

Dear lammps-users

Recently, I found something strange during ReaxFF MD.

I ran two MD simulations, and the difference between two simulations was only number of cpus.

One ran using 8 cpus and the other ran using 16 cpus.

When I used 8 cpus, the simulation normally finished at 500 ps.

However, when I used 16 cpus, the simulation occurred lost atoms errors at 18.8 ps.

Why is this happening?

I attached my input files and my output files were hyperlinked.

I really appreciate your help.

Best regards.

Hyein

in.struc (3.21 KB)

struc.fixRes (181 KB)

ffield.reax (23.6 KB)

data.struc (200 KB)

Dear lammps-users

Recently, I found something strange during ReaxFF MD.

I ran two MD simulations, and the difference between two simulations was only number of cpus.

One ran using 8 cpus and the other ran using 16 cpus.

When I used 8 cpus, the simulation normally finished at 500 ps.

However, when I used 16 cpus, the simulation occurred lost atoms errors at 18.8 ps.

Why is this happening?

I attached my input files and my output files were hyperlinked.

I really appreciate your help.

Best regards.

Hyein