the region temperature calculated by <compute temp/region> command shows invalid result

I am sorry for forgetting to reply to the mailing list and let me resend the below.



>>have you checked, whether are are actually atoms inside those regions?
> yes, I have set the 5nm x 5nm square flake and the result of log file,
> the number of each region of flake "n" to divide n1 to n5 is as follows;
> group n1 region n1
> 176 atoms in group n1
> group n2 region n2
> 176 atoms in group n2
> group n3 region n3
> 176 atoms in group n3
> group n4 region n4
> 176 atoms in group n4
> group n5 region n5
> 198 atoms in group n5

this is no proof at all. this shows that there were atoms in your
regions _at the beginning_ of your simulation.
it doesn't say anything about how many atoms are in those regions
_during_ the simulation.

> And the temperature of each region of flake is apt to show higher
> temperature(700 to 1000K) for a moment just before they show 0 Kelvin.

which is still in full accordance with your system building a
significant center of mass drift and thus moving out of the reach of
the measuring regions.

you need to provide more convincing information to prove that there is
not a problem with your setup but with LAMMPS.


Dr. Axel Kohlmeyer

Thanks for your advice.I will check whether the atoms are existed inside each regions during the simulation.

Yuka Uemura