Per-atom info


I’m trying to restart my computation in LAMMPS with read_restart but get an error “ERROR: Cannot create_atoms after reading restart file with per-atom info”. Can you please explain what exactly is per-atom info and how can I disable it in my restart files? Can I still somehow restart my current computation that already contains per-atom info? Can I manually remove it from restart file or disable a fix that uses it (although I don’t understand what fix is it).

Nikita Tropin | Scientist


maybe you try to use create_atoms after read_restart in your input script? Restart file already contains atom coordinates.


02.10.12, 11:02, "Tropin, Nikita" <[email protected]...>":

Per-atom info in a restart file is put there by a fix that needs per
atom info to store state. If you grep for restart_peratom in the
src dir you will see several fixes do this. The reason you are getting
the error is that until a run has been performed, that info is in "limbo"
waiting to be assigned to atoms in the system only if you redefine
the same fixes that stored it originally. After the first run, the info
is either restored or discarded.

So I think you can create new atoms after reading a restart file
(an unusual thing to do), if you do something like this:

read_restart ...
run 0
create_atoms ...