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[lammps-users] Problem with ave/time and ave/chunck
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[lammps-users] Problem with ave/time and ave/chunck


From: "Hasan, Mohammad [mihasan]" <M.Hasan4@...6600...>
Date: Tue, 27 Jun 2017 14:57:31 +0000

Dear all,

 

I am having a problem in outputting data per chunk. The problem is that the generated output files (generated by either ave/time or ave/chunk commands) are empty although they shouldn’t be. I am using LAMMMPS version 31-March-2017.

 

The input code is given below:

 

###

read_restart Restart.file

change_box all z final -57.5 137.5

 

pair_style lj/cut/coul/long 13

pair_modify tail yes

kspace_style pppm 1.0e-5

 

neighbor 2.0 bin

neigh_modify delay 10 check yes

 

region EDGE block 1.2 38.5 1.2 38.5 77.5 78.5

delete_atoms region EDGE mol yes

 

compute HMOL all chunk/atom molecule

compute MSD all msd/chunk HMOL

 

fix TEMP all nvt temp 300 300 8

 

fix 1 all ave/time 1 1 1 c_MSD[*] file MSD.out mode vector

fix 2 all ave/chunk 1 1 1 HMOL vz file tmp.vz

 

timestep 2

run 100

###

Any idea on why this happens?

 

Thank you very much,

M. Hasan