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