Molecule ID and domain partitioning

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1

Dear LAMMPS developers and users,

Greetings. I would like do a “delete_molecule” type of task.

  1. Is this function already implemented?

  2. If not, I would like to proceed with modifying delete_atom.cpp. My questions are,

Are the atoms of the same molecule partitioned to one cpu when doing the domain decomposition?

What is the variable storing molecule number of an atom?

Thank you so much for the help!

LC Liu

2

Delete_atoms can delete atoms in a group. So if you
make the atoms in a molecule be one group, then it can
do it. The domain decomposition does not put atoms
of the same molecule on the same proc. Atom.cpp::molecule
is the vector that stores the molecule ID for each atom.

Steve