Hello,
Is there a way in lammps to read custom per-atom information into lammps and store it as a per-atom variable? Specifically I have a polycrystal with columns formatted so:
x y z grainID
Regards,
Kristian Kuppart
Hello,
Is there a way in lammps to read custom per-atom information into lammps and
store it as a per-atom variable? Specifically I have a polycrystal with
there are multiple options.
columns formatted so:
x y z grainID
you cannot read such a file directly (unless you play tricks with the
python interface), but you can easily convert it into a data file and
then use your grainID as molecule ID. molecule IDs are simply a per
atom info that has no impact on force computation, but can be used to
identify groups of atoms.
additional information can be added via fix property/atom, e.g. to add
a molecule ID field to an atom style that doesn't provide it.
for more details about data files, please see the documentation for
the read_data command.
axel.
Thank you for your answer, I will look into the molecule ID option.
Kristian
There is also an atomfile style variable,
which will populate a variable with per-atom
info from a file, one or more times, depending on
how you use the variable.
Steve