Dear all
I have been trying to use ffield.reax to run my file.
pair_style reax/c
pair_coeff * * ffield.reax 1
However, no matter how i try, I keep getting error message, ERROR: Invalid pair style (force.cpp:168).
Is there anything I can do to prevent this from happening?
Thank you so much in advance!
below is my code:
units metal
atom_style atomic
boundary p p p
lattice sc 1.9
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 12.0
velocity all create 5000 87287
pair_style reax/c
pair_coeff * * ffield.reax 1
neighbor 0.3 bin
neigh_modify every 10 delay 0 check yes
thermo 1000
timestep 0.0001
dump initial all xyz 1 diamond_ini_pos.xyz
fix 1 all nve
fix 2 all temp/rescale 10 5000 5000 5.0 1.0
run 0
undump initial
run 5000
unfix 1
unfix 2
fix 3 all nvt temp 5000 5000 0.01 drag 0.8
#fix 4 all temp/rescale 15000 5000 5000 5.0 1.0
run 25000
unfix 3
#unfix 4
dump final all xyz 1000 diamond_final_pos.xyz
fix 5 all nve
fix 6 all temp/rescale 100 5000 300 5.0 1.0
run 47000
unfix 5
unfix 6
fix 7 all nvt temp 300 300 0.01 drag 0.8
run 30000
undump final
Best Regards
Bee