[lammps-users] Help: Order of atoms in dump file

Hi everybody,

I find that the atom information written to dump files is written in an indeterminate order in some situations.

Is there any command to let the atom information written in the order of atoms’ ID?

Many thanks!

Sincerely,
Zhi

Hi everybody,

hi zhi,

I find that the atom information written to dump files is written in
an indeterminate order in some situations.

this is by design as it avoids communication. it is also described
in the dump documentation. this is why the atomid is written alongside.

Is there any command to let the atom information written in the order
of atoms' ID?

you will have to implement it. the dcd and xtc output formats do write
the output in order (at the cost of extra communication and memory use).

i suppose that you are interested in reading the data for analysis.
the pizza.py toolkit and VMD both contain readers for the LAMMPS file
format that are able to sort the atoms upon reading.

cheers,
   axel.