Hello LAMMPS user, I have a question about the bond calculation. I am using Bond/Local for bond calculation and Local Dump for the output of the bond. I’m not sure if the dump outputs the bond in sequence or randomly. For example, in the following figure, are the atoms near the filler (region 1) printed first in the dump, and then region 2, or are the bonds distributed randomly?.
thank you so much
This is answered in the compute bond/local documentation.
Note that as atoms migrate from processor to processor, there will be no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. For example, bond output from the compute property/local command can be combined with data from this command and output by the dump local command in a consistent way.
Here is an example of how to do this:
compute 1 all property/local btype batom1 batom2
compute 2 all bond/local dist engpot
dump 1 all local 1000 tmp.dump index c_1[*] c_2[*]
LAMMPS does what the documentation says it does. If the documentation does not mention a feature, then it does not exist.
Since you are already post-processing the bond local dump, you can just sort the data while you are processing it. Doing this in parallel is horribly difficult to get right and slows simulations down.
