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.
in.struc (3.21 KB)
struc.fixRes (181 KB)
ffield.reax (23.6 KB)
data.struc (200 KB)