I am trying to do LAMMPS calculations but I have noticed that when I dump to .xyz that ASE cannot read the elements because they are simply not output! Is there a good way to specify elements to atoms in LAMMPS?

I am using the following dump command

dump dump_all all custom 20 output.xyz id type x y z vx vy vz fx fy f

The data file looks something like this as well

/scratch/tgmaxson/data (written by ASE)

45       atoms
3  atom types
0.0      8.4770495136049657  xlo xhi
0.0      8.5867434566153804  ylo yhi
0.0      8.8601981847873912  zlo zhi


     1   0   3   0.0     0.19840304286794558      2.6071741694272772      7.2188474839438452
  • $\begingroup$ Can you please elaborate little bit on what do you mean by assigning elements to atoms? $\endgroup$ Oct 15, 2022 at 6:27
  • 2
    $\begingroup$ Also, a observation about the choice of your dump argument, to have the output in.xyz format, I think you have to use something like - dump dump_all all xyz 20 output.xyz. $\endgroup$ Oct 15, 2022 at 6:40


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