Using return command with rdf

Hello all

I am trying to calculate radial distribution function in a larger cut off that the default using meam potential. Manual says that I should do post-processing using return command but I don’t know how the return command works and didn’t find a proper example. I have:

compute myrdf all rdf 1000

fix a all ave/time 1000 1 1000 c_myrdf file tmp.rdf mode vector

return tmp.rdf dump c_myrdf

run 10000

Any help or example using return command would be very appreciated.



Do you mean the 'rerun' command? It's documented here:

In one simulation, you run the system using whatever parameters are appropriate for your model. You ask LAMMPS to dump out the co-ordinates of all of the atoms at each step, with a command like 'dump rerun_dump all custom 1 rerun_data x y z'. In a subsequent simulation, you setup the compute for the RDF that you want, and then use the rerun command: 'rerun rerun_data dump x y z'. Rather than do MD timesteps as it normally would, LAMMPS will read the atomic configurations from the data file, and use those to calculate your RDF.