Hello everyone!
I was wondering if the write_restart/write_data command also saves the atom properties omega(x,y,z) for an atom style that has it? If yes, which function does this?
If not which function should I modify in my ‘own’ atom style so that the atom omega values are read from a restart/data file?
I am running a simulation that uses the atom property omega and I want to use to ‘equilibrated’ data file for further simulations.
Thank you!
The information you are looking for is here: https://docs.lammps.org/Modify_atom.html
Also, you need to properly read the relevant source code.
The simplest way to augment an atom style is to use atom style hybrid to add properties to an atom style from another one. For as long as the result is a superset of the desired per-atom properties, it can work fine.
A shortcut to add per-atom properties without writing a new atom style is to use fix property/atom which can have per-atom integer and float scalars and arrays. Those can be written to and read from both restart and data files, but require some extra settings in the input file so this is all recognized. Some styles in LAMMPS use that approach, primarily when that information should also be accessible to other parts of the input. Another option would be to use the internal fix STORE/ATOM for that purpose, which is also used by a few styles.