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Re: [lammps-users] How to decide the number of atoms in each bins for the 1d bin style
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Re: [lammps-users] How to decide the number of atoms in each bins for the 1d bin style


From: Steve Plimpton <sjplimp@...24...>
Date: Tue, 12 Sep 2017 08:30:18 -0600

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

On Mon, Sep 11, 2017 at 1:55 PM, 1185201182 <1185201182@...3079......> wrote:
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
##################################
Chunk Coord1 Ncount
6 10.4338 13.7893
7 12.3338 284.269
8 14.2338 218.935
9 16.1338 253.056
10 18.0338 236.243
.
.
.
###################################
(1)The number of atoms is 13.7893 in Chunk 6. Does it mean the number of atoms whose z coordinates are between
10.4338 (Chunk 6) and 12.3338 (Chunk 7) is 13.7893.
(2)Why the number of atoms has fractional part?

Thanks

Fan Li

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