Error related to airebo force field

Your first create a box with 1 atom type, where’s you pair coeff command assumes you have 2 (I.e., just lose de NULL).

Kristof

You have only one pair_style (I.e. not a hybrid style) so you don’t need the “airebo” in the pair_coeff command. Just drop that In addition to Kristof’s suggestion.

Ray

Hi,

thank you for the solution and it worked.

I would like to use a hybrid pair_style for Carbon and Nickel interaction using airebo for (C-C), Ni.adp for (Ni - Ni) and lj/class2 for Ni - C.

However I get an ERROR: All pair coeffs are not set (…/pair.cpp:207)

My code is

pair_style hybrid airebo 3.0 adp lj/class2 10.0

pair_coeff * * airebo CH.airebo NULL C

pair_coeff * * adp Ni.adp NULL Ni

pair_coeff 1 2 lj/class2 2.0 1.4

Awaiting your valuable suggestions.

Thanks,

Shouvik

Hi,

thank you for the solution and it worked.
I would like to use a hybrid pair_style for Carbon and Nickel interaction
using airebo for (C-C), Ni.adp for (Ni - Ni) and lj/class2 for Ni - C.
However I get an ERROR: All pair coeffs are not set (../pair.cpp:207)

My code is

pair_style hybrid airebo 3.0 adp lj/class2 10.0

pair_coeff * * airebo CH.airebo NULL C

pair_coeff * * adp Ni.adp NULL Ni

pair_coeff 1 2 lj/class2 2.0 1.4

Awaiting your valuable suggestions.

just look at your pair_coeff commands!
you are assigning type 2 interactions twice and type 1 never.

axel.

Hello everybody,

thanks for the inputs. I have corrected my input file. The code works when I define Diamond and Nickel lattices in the input file.

However if I provide a data file for the diamond and define the Nickel lattice in the input file then I get an error as

Incorrect args for pair_coeff (…/pair_airebo.cpp:169). I cant seem to find the difference as the same pair coeff works when I define the diamond lattice in the input file.

Thanks,

Shouvik

read_data diamond-data.initial

region whole block 0 50 0 50 0 100 units box

#Ni atoms
lattice fcc 3.52
mass 1 28
create_atoms 1 random 100 12345 whole

Diamond potential

pair_style hybrid airebo 3.0 adp lj/cut 10

pair_coeff * * airebo CH.airebo C NULL

#Ni potential

pair_coeff * * adp Ni.adp NULL Ni

pair_style lj/cut 10
pair_coeff 1 2 0.1034 2

Hello everybody,

thanks for the inputs. I have corrected my input file. The code works when I
define Diamond and Nickel lattices in the input file.
However if I provide a data file for the diamond and define the Nickel
lattice in the input file then I get an error as
Incorrect args for pair_coeff (../pair_airebo.cpp:169). I cant seem to find
the difference as the same pair coeff works when I define the diamond
lattice in the input file.

most likely, the data file sets the total number of atom types to 1
instead of 2.
this is one of the properties in LAMMPS that cannot be changed after
the simulation box is defined, and that happens when reading a data
file.

axel.