converting unwrapped dump files to wrapped dump file with rerun command?

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1

Hello Everybody,

Is it possible to convert an unwrapped dump.lammpstrj file to an wrapped dump file using “rerun” command ? I tentatively thought it would since, for instance, calculation of the RDF would require rescaled coordinates, but maybe I was wrong.

Thanks in advance for your comments
Aykut

I simply have used an input file like this:

units lj

atom_style bond

boundary p p f

read_data data.equil

reset_timestep 0

group bott_brush type 3 4 5

group top_brush type 6 7 8

dump 1 bott_brush custom 5000 dump_rerun.lammpstrj id type x y z

dump_modify 1 sort id

rerun dump.lammpstrj dump x y z purge no add yes replace no wrapped no

2

Hello Everybody,

Is it possible to convert an unwrapped dump.lammpstrj file to an wrapped
dump file using "rerun" command ? I tentatively thought it would since, for

i don't understand why you are asking. you have an input that is
supposed to do what you want. now does it work or not? and if not,
what do you get instead?

instance, calculation of the RDF would require rescaled coordinates, but
maybe I was wrong.

this reasoning makes no sense at all. LAMMPS always stores coordinates
internally as wrapped coordinates with image flags.

axel.