Dear users,
I using hybrid pair style with reax/c. I have 4 type of atoms
1 B
2 C
3 H
4 N
I want pair_style reax/c for B and N and C and H. And 1-2, 1-3, 2-4, 3-4 should be modelled with lj/cut potential. I have defined this as
pair_style hybrid lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 reax/c NULL reax/c NULL
pair_coeff * * reax/c 1 ffield.reax.BN B NULL NULL N
pair_coeff * * reax/c 2 ffield.reax.BN NULL C H NULL
pair_coeff 1 3 lj/cut 1 1.0 1.5
pair_coeff 1 2 lj/cut 2 1.0 1.5
pair_coeff 2 4 lj/cut 3 1.0 1.5
pair_coeff 3 4 lj/cut 4 1.0 1.5
But when I run my input script I get the error "ERROR: No pair reax/c for fix qeq/reax". Please advise**.**
A part of my script is
VARIABLES
variable fname index we.dat
variable simname index we
Initialization
units real
boundary p p p
atom_style charge
#log log.${simname}.txt
read_data we.dat
#read_data gp.data add append shift 80.0 80.0 75.0 group gp
#read_restart restart.pe.dreiding4
Dreiding potential information
write_restart restart.re.50000
pair_style hybrid lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 reax/c NULL reax/c NULL
#pair_style reax/c NULL #lmp_control #checkqeq no
pair_coeff 1 3 lj/cut 1 1.0 1.5
pair_coeff 1 2 lj/cut 2 1.0 1.5
pair_coeff 2 4 lj/cut 3 1.0 1.5
pair_coeff 3 4 lj/cut 4 1.0 1.5
pair_coeff * * reax/c 1 ffield.reax.BN B NULL NULL N
pair_coeff * * reax/c 2 ffield.reax.BN NULL C H NULL
neighbor 2 bin
neigh_modify every 10 delay 0 check no