Some errors with lammps

Dear all
I was trying to do shock simulation study of CL20 with ReaxFF-lg by applying MSST method in the lammps-11Aug17. Here is the details of the

REAX potential for CL20 system


units real
dimension 3
boundary p p p
atom_style charge

read_restart restart.50000

neighbor 2 nsq
pair_style reax/c lmp_control
pair_style reax/c NULL lgvdw yes
pair_coeff * * ffield.reax.lg O N C H
neigh_modify every 10 delay 0 check yes

Before using that particular ReaxFF description, have you characterized whether it is appropriate for describing CL20? Have you looked at its structural properties, cold curve, and isotherms? If not, how can you be sure it describes the shock properties of CL20? The errors you saw are typical of a mismatch between the material and potential parameters.

Besides, from the fix msst doc page, “To perform a simulation, choose a value of q that provides volume compression on the timescale of 100 fs to 1 ps.”


Thank you!
I will read more papers than before to solve the problems.