I has a big problem when I simulate an alumina particle with reaxff. I find the particle will move automatically and I cannot control the position of the particle. Also the calculation speed of the computer will be much slower.

The input file is shown below:

# REAX potential for AlO particle system

units real # A,fs,K

variable T equal 600

variable V equal vol

variable dt equal 0.5 # fs

variable d equal 10000

# set up the geometric model

dimension 3

boundary m m m

atom_style charge

read_data data.Al2O3_d3nm

# potential

pair_style reax/c lmp_control

pair_coeff * * ffield.reax.AlAlO 3 7

timestep ${dt}

thermo $d

neighbor 2 bin

neigh_modify every 10 delay 0 check no

velocity all create $T 102486 mom yes rot yes dist gaussian

# equilibrium

fix NVT all nvt temp $T $T 8.0 drag 0.2

fix QeQ all qeq/reax 100 0.0 10.0 1e-6 reax/c

restart 100000 restart.*.AlOd3nm_nvt

run 500000

write_restart AlOd3nm_nvt.restart