I am doing tutorial on breaking nanotube from here
https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/breaking-a-carbon-nanotube.html#
using the following code:
variable T equal 300
units metal
atom_style molecular
boundary p p p
pair_style airebo 2.5 1 1
read_data cnt_atom.data
pair_coeff * * CH.airebo C
I get the following mistake
ERROR: Incorrect args for pair coefficients (src/MANYBODY/pair_airebo.cpp:183)
Last command: pair_coeff 1 1 0.066047 3.4
for some reason LAMMPS does not recoginze that I have correctly used * * (line 183 in .cpp file corresponds to the condition that first two arguments should be * and *)
surprisingly when i try something like
pair_coeff * * CH.airebo abracadabra
it recognizes that * * were used correctly and outputs another error regarding “abracadabra”
Please help, I wasn’t able to find any topics with similar mistake
both files CH.airebo and cnt_atom.data that I used seem perfectly fine
Best,
Ivan.
I tried running your input file with the following cnt_atom.data (slightly edited from the website you gave) and it works:
aaaaaaaaaaaa
2 atoms
1 atom types
-40.000000 40.000000 xlo xhi
-40.000000 40.000000 ylo yhi
-12.130411 67.869589 zlo zhi
Masses
1 12.010700 # CA
Atoms # molecular
1 1 1 5.162323 0.464617 8.843235 # CA CNT
2 2 1 4.852682 1.821242 9.111212 # CA CNT
Suggestions I can think of to probably resolve your issue:
- make sure you have a sufficiently new LAMMPS version (I tested on 15 Jun 2023, the currently newest one is 2 Aug 2023);
- make sure that your input file only have 1 atom types;
- make sure your CH.airebo potential file is not broken (LAMMPS has it bundled in the installation).
1 Like
Thank you very much for taking your time and checking it out.
After a break I was able to find the issue.
I accidentally added external parameters file
include parm.lammps
substantially later in the file, which caused the issue.
It was a rather stupid mistake, which, however, stalled me for quite a while.