The "extra special per atom" setting is only needed if new molecules +
The "extra special per atom" setting is typically only needed if new +bonds/angles/etc will be added to the system, e.g. by using the fix +bond/create command. Or if entire new molecules will be added to the system, e.g. by using the fix deposit or fix pour commands, which will have more special 1-2,1-3,1-4 neighbors than any other molecules -defined in the data file. This will pre-allocate space in the LAMMPS -data structures for storing these neighbors. See the +defined in the data file. Using this setting will pre-allocate space +in the LAMMPS data structures for storing these neighbors. See the special_bonds and molecule doc pages for more discussion of 1-2,1-3,1-4 neighbors.
diff --git a/doc/read_data.txt b/doc/read_data.txt index c75a5cd091..c5251cb5d1 100644 --- a/doc/read_data.txt +++ b/doc/read_data.txt @@ -193,12 +193,14 @@ bond/create"_fix_bond_create.html command. This will pre-allocate space in LAMMPS data structures for storing the new bonds (angles, dihedrals, impropers). -The "extra special per atom" setting is only needed if new molecules +The "extra special per atom" setting is typically only needed if new +bonds/angles/etc will be added to the system, e.g. by using the "fix +bond/create"_fix_bond_create.html command. Or if entire new molecules will be added to the system, e.g. by using the "fix deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, which will have more special 1-2,1-3,1-4 neighbors than any other molecules -defined in the data file. This will pre-allocate space in the LAMMPS -data structures for storing these neighbors. See the +defined in the data file. Using this setting will pre-allocate space +in the LAMMPS data structures for storing these neighbors. See the "special_bonds"_special_bonds.html and "molecule"_molecule.html doc pages for more discussion of 1-2,1-3,1-4 neighbors.