[lammps-users] about error for hybrid lj/cut and airebo

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1

Hi,
When I compute the interaction energy(LJ potential) with hybrid lj/cut and airebo, the newest lammps (10 Nov 2010) returns “ERROR: Pair hybrid sub-style does not support single call”. But that input file works fine with 2010-08-25 version.
What’s wrong with my input?

The related code as follows

pair_style hybrid/overlay lj/cut 10 airebo 3.0 0 0
pair_coeff * * airebo CH.airebo C C
pair_coeff 1 2 lj/cut 0.00373 3.400

compute 1 fix1 group/group fix2
variable E_vdw equal c_1

thermo_style custom step v_E_vdw

2

Hi,
When I compute the interaction energy(LJ potential) with hybrid lj/cut and
airebo, the newest lammps (10 Nov 2010) returns "ERROR: Pair hybrid
sub-style does not support single call". But that input file works fine with
2010-08-25 version.
What's wrong with my input?

you cannot do a group/group compute with a many-body potential.

axel.

3

hi, axel

Steve had modified the code to make it work, 
more details see [http://lammps.sandia.gov/threads/msg14701.html](http://lammps.sandia.gov/threads/msg14701.html).

But when I update to the newest code, it returns that error.

I have no idea how to modify these codes.

Thank you!

Cun Zhang
4

hi, axel

Steve had modified the code to make it work,
more details see http://lammps.sandia.gov/threads/msg14701.html.

in the mail he writes clearly that group/group between
airebo is not supported. since you are using hybrid/overlay
airebo will be called, i.e. it is not supported.

But when I update to the newest code, it returns that error.

I have no idea how to modify these codes.

tough luck.

axel.

5

Axel,
Sorry, it’s my fault.

I should use “pair_style hybrid lj/cut 10 airebo 3.0 0 0” , not hybrid/overlay.

Thank you for your help!

Cun Zhang