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:
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?
no.
when i add your computes and ave fixes to the micelle example of the
LAMMPS distribution, and run the input with the latest LAMMPS version
(i.e. 23 June 2017), i do get output files.
axel.
Thanks for the immediate response,
I tried micelle example and it worked. It seems the problem occurs when the simulation configuration is retrieved from a restart file.
I attached the restart file and the input code, can someone please confirm if the problem occurs on their machine?
Thank you very much,
M. Hasan
Restart.file (1.68 MB)
Test.in (502 Bytes)
Thanks for the immediate response,
I tried micelle example and it worked. It seems the problem occurs when
the simulation configuration is retrieved from a restart file.
I attached the restart file and the input code, can someone please confirm
if the problem occurs on their machine?
emailing restart files is not a good idea. they are in general not
portable between different compiled LAMMPS versions and between platforms.
a data file would be better. ...and you will probably find, that when you
restart from a data file, you will get the output files you desire. the
same will happen, if you do a "reset_timestep 0", like it is done in the
micelle example before defining the averaging fixes.
axel.