Error in pair coeff

LAMMPS LAMMPS Beginners
1

Hello everyone,

I’m trying to simulate a Nitinol (NiTi) nanowire using LAMMPS with the MEAM potential. I’m encountering an error related to the pair_coeff command. The error message is:

Screenshot (74)
Screenshot (74)1920×1080 165 KB

Here is the relevant part of my LAMMPS input script:
Screenshot (75)
Screenshot (75)1111×606 16.6 KB

I have the following files (Taken from: Interatomic Potentials Repository):

  • library.meam: The general MEAM library.
  • NiTi.meam: The specific MEAM file for the NiTi system.

I’ve set up my atom types as Ni (type 1) and Ti (type 2), and I’m trying to assign the MEAM potential to them. I’m not sure what is causing the error.

I’ve verified that the file paths are correct. The MEAM files seem properly formatted.

Could anyone help me understand what might be wrong with my pair_coeff line or other parts of the input file? Any advice or suggestions would be greatly appreciated!

Thank you!

2

Please have a closer look at the documentation for pair style meam.
Your pair_coeff command is not consistent with what is described there.

Also, please note that for paths on Windows, you should use a backslash as path separator instead of a (Unix style) forward slash, but the LAMMPS binary you are using will transparently translate this.

1 Like
3

Thank you for your feedback! I will have a closer look at the documentation for the pair style MEAM. Regarding the path separators, I appreciate the clarification. I will try using backslashes as path separators, but I’ve also been using both slashes to see if it makes a difference. Thanks again for your assistance!