pair style hybrid error: Invalid pair style

Hi everyone,

I was trying to use hybrid pair style to simulate graphene-SiO2 system. I would like to apply tersoff pair style to SiO2, rebo (Brenner potential) pair style to graphene and 12-6 LJ potential between C-Si and C-O.

Part of my input script is as follows:

clear

units metal

atom_style full

read_data graphene_glass.lammps05

pair_style hybrid tersoff rebo lj/cut 2.5
pair_coeff * * tersoff SiO.tersoff O Si O Si NULL
pair_coeff * * rebo CH.airebo NULL NULL NULL NULL C
pair_coeff 1 5 lj/cut 3.442e-3 3.001 7.503
pair_coeff 3 5 lj/cut 3.442e-3 3.001 7.503
pair_coeff 2 5 lj/cut 8.909e-3 3.326 8.315
pair_coeff 4 5 lj/cut 8.909e-3 3.326 8.315

read_data graphene_glass.structure

Then error message came out saying Invalid pair style.

Could any body help me out?

There are two types of oxygen and two types of silicon in my system.

here is part of data file

LAMMPS 2005 data file for glass

3844 atoms
5035 bonds
10164 angles
16334 dihedrals
610 impropers

5 atom types
5 bond types
12 angle types
15 dihedral types
9 improper types

-28.622999191 28.332000732 xlo xhi
-28.611999512 28.381999969 ylo yhi
-7.889999866 12.000000000 zlo zhi

Masses

1 15.999400
2 28.086000
3 15.999400
4 28.086000
5 12.011150

Thanks!

Hi everyone,
I was trying to use hybrid pair style to simulate graphene-SiO2 system. I
would like to apply tersoff pair style to SiO2, rebo (Brenner potential)
pair style to graphene and 12-6 LJ potential between C-Si and C-O.
Part of my input script is as follows:
clear
units metal
atom_style full
read_data graphene_glass.lammps05
pair_style hybrid tersoff rebo lj/cut 2.5
pair_coeff * * tersoff SiO.tersoff O Si O Si NULL
pair_coeff * * rebo CH.airebo NULL NULL NULL NULL C
pair_coeff 1 5 lj/cut 3.442e-3 3.001 7.503
pair_coeff 3 5 lj/cut 3.442e-3 3.001 7.503
pair_coeff 2 5 lj/cut 8.909e-3 3.326 8.315
pair_coeff 4 5 lj/cut 8.909e-3 3.326 8.315
read_data graphene_glass.structure
Then error message came out saying Invalid pair style.
Could any body help me out?

works for me with the current version of lammps.

my guess is that either you have an older version that
doesn't contain rebo, or you are missing the manybody package.

if you run with -echo screen you can see exactly
at which line of the input it fails.

axel.

Thank you for helping, Axel.

I’ve tried to run some test with only tersoff and Lj potential as well as rebo and lj potential, it turned out they work fine separately. But if I use a tersoff, rebo and lj together, error happened.

Could you please help me with that?

Best,
Jing

Thank you for helping, Axel.

I’ve tried to run some test with only tersoff and Lj potential as well as rebo and lj potential, it turned out they work fine separately. But if I use a tersoff, rebo and lj together, error happened.

Could you please help me with that?

I would not know how. The input fragment that you posted works for me using the current lammps version. I am no magician who can debug a problem that he cannot see. I already told you, how to debug input scripts. I can only assume that you have a typo somewhere.

Axel