ERROR: No pair reax/c for fix qeq/reax

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1

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

2

Fix qeq/reax doesn’t support multiple instances of pair_sytle reax/c in hybrid – you can only have one reax/c in pair_style hybrid or hybrid/overlay.

It doesn’t make sense anyway, to have to reax/c instances since you only have one ffield.reax.BN. You also only need one lj/cut.

Ray

3

Dear Dr Ray,

Thank you for your response. I think I should go by this

pair_style hybrid lj/cut 2.5 reax/c NULL
pair_coeff * * reax/c ffield.reax.BN B C H N

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

Is it right?