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Re: [lammps-users] questions about fix ave/chunk density/number
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Re: [lammps-users] questions about fix ave/chunk density/number


From: Stefan Paquay <stefanpaquay@...24...>
Date: Mon, 24 Jul 2017 13:38:36 -0400

I don't think any number should be an integer if you are averaging in time.

On Wed, Jul 19, 2017 at 4:06 PM, ruiyan <r-yan14@...61...> wrote:
Dear all, 


I used fix ave/chunk command to calculate the density number of system consisting of solid and liquid Al. The commands I used are as follow:


compute      density_num_1   all   chunk/atom   bin/1d   z   lower   0.1

fix         1   all   ave/chunk   500  100   50000   density_num_1   density/number   file   density_number_bin_0.1.txt 




After checking the result file, I have two questions: 

(1) The result file has four columns: chundID, chunk_coordiante, Ncount, density/number. Since Ncount is the number of atoms in a bin, it should be an integer, but none of Ncounts is integer. All of them are floats. 

(2) Since the value of delta in compute chunk/atom is much smaller than interplane spacing of Al crystal(about 4.05), Ncounts of some bins in solid Al should be zero. But I can't find a bin whose Ncount is zero. 

Why these happen? Is there anything wrong in my simulation? 

Thanks. 

Rui    




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