Potential Interaction Example

Good day,

  1. tell me in the LAMMPS examples is there an example of interaction of potentials of any?

  2. can you share an example of interaction of potentials (any) LAMMPS?

All of them!

To simulate atoms that interact via potential functions is the raison d’être for a program like LAMMPS.

Can you please tell me why there is such an error here -
ERROR: All pair coeffs are not set (…/pair.cpp:236)
Last command: run 50

The error message is quite self-explanatory. As mentioned here: 11.4. Error messages — LAMMPS documentation, you are required to provide potential parameters for all interactions of a pair style. The details depend on the pair style in use. Since you are using a pair-wise additive potential (“lj/cut”) you are missing to provide parameters for some pairs of atom types.

You can use the “info coeffs” command to determine which ones. Please also read
pair_coeff command — LAMMPS documentation and pair_style command — LAMMPS documentation

In the future, please refer to the documentation to resolve such basic issues. A lot of hints can also be found using google to search the mailing list archive. This is a recurring error message and inquiry.

I have a command - pair_style lj/cut 2.5

I already told you how to find out.

Those are pair styles not coeffs.

Let me repeat: the source of your problem is that you have not spent sufficient time studying (and understanding!!) the available documentation and are obviously misunderstanding some of it. I am not going to spoon feed it to you or do your work for you.

What Axel is saying to you is that you cannot expect a 1-to-1 training course on the very basics of MD, or how to use LAMMPS.
From the kind of questions being asked, it is clear that you are not familiar at all with LAMMPS. I suggest downloading the source code (if you haven’t done it yet) and going to the examples/UNITS directory. You can find working input files that you can use to build your understanding of the syntax and the internal workflow. The basic structure of any input file contains first the physics of your system (units, atom_style, force field), then the initial state of your system, either generated by LAMMPS via lattice, create_atoms etc, or by reading an external data file with read_data, and finally the run command to execute the calculations.
Also, the manual is your friend (and remember that the PDF version works offline and is environmentally friendly!).

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