Hybrid Pair Coefficient Error in LAMMPS Script

Hi all,

I’m encountering an issue with my LAMMPS script, and I could use some assistance in resolving it. The error message I’m receiving is:

I got the following error: ERROR: Pair coeff for hybrid has invalid style: library.meam (src/pair_hybrid.cpp:497)

The relevant section of my script is as follows:


create_atoms 2 region lower

#########################################################################
set type 2 type/ratio 1 0.1 12314
set type 2 type/ratio 3 0.2 39943
#########################################################################

group upper region upper
group lower region lower

mass

mass 1 178.49
mass 2 92.906
mass 3 47.880
mass 4 50.0

grouping

group gHf type 1
group gNb type 2
group gTi type 3
group gDs type 4

---------- Define Interatomic Potential ---------------------

pair_style hybrid meam lj/cut/coul/cut 10.0
pair_coeff * * library.meam Hf Nb Ta Ti Zr HfNbTaTiZr.meam Hf Nb Ti NULL

neigh_modify exclude type 1 4
neigh_modify exclude type 2 4
neigh_modify exclude type 3 4

pair_coeff 4 4 lj/cut/coul/cut 1.0 1.0

Any suggestions or tips to resolve this error would be greatly appreciated.
Thank you for your time and assistance.

Best regards,
Jaehyun

The pair_coeff commands have to be changed from the non-hybrid case when using hybrid potentials. Yours are not. Details are in the documentation.

Thank you for your prompt reply! Your help is great!


pair_style hybrid meam lj/cut/coul/cut 10.0
pair_coeff * * meam library.meam Hf Nb Ta Ti Zr HfNbTaTiZr.meam Hf Nb Ti NULL