Hi lammps users
I used the following command
compute chunk/atom bin/1d z
to divide the simulation domain into number of bins. I have to use the coordinates of atoms in the dump file to calculate the structure factor for each bins,so I have to divide the atoms in the dump file into bins exactly as the bins I got from the “compute chunk/atom”. I noticed that the coordinates of each bin is output. Take the following output from compute chunk/atom command, I have 2 questions
That isn’t the output from the compute chunk/atom command.
Possibly you mean from the fix ave/chunk command?
In which case it may do time averaging, depending on how
you used it. Which could lead to fractional counts.
Steve
Hi Steve
Sorry for the mistake. I did use the ave/chunk command. Now I figured out a method to restore information of atoms. I have looked at the source code of lammps. It seems that the coordinate of the bin reported by this command is the center of the bin,if so I am able to get the top boundary and bottom boundary of the bin, then select the atoms according to the coordinates in dump file within the bin, then do time averaging. Will I get same result (the number of the atoms) as reported by the command?
If you are doing no time averaging (just instantaneous output)
for fix ave/chunk, you should be able to reproduce what fix
ave/chunk is doing for counting atoms in an bin, via your
own post-processing of a dump file.
Steve