[lammps-users] ave/spatial

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1

Steve,

I am using fix/temp rescale to fix the temperatures of a region and later tried to calculate temperature gradient using ave/spatial. But in the region where i applied the velocity scaling i cannot see the temperature i set in the temperature distribution output.

region 3 block INF 0.2 INF INF INF INF units box
group left region 3

region 4 block 0.2 20.7 INF INF INF INF units box
group low region 4

region 5 block 20.7 97.86 INF INF INF INF units box
group middle region 5

region 6 block 97.86 101.0 INF INF INF INF units box
group high region 6

region 7 block 101.0 INF INF INF INF INF units box
group right region 7

2

I don’t know. It could be any number of reasons. Your unit
conversion from KE -> temperature could be wrong. The atoms you are rescaling could
have drifted out of the layers ave/spatial is considering. Etc.

You will need to debug your system and script. If you think a LAMMPS command
is doing something wrong, then I can help.

Steve

3

Ajit, The total (average) temperature is set to 120 of group low. What you have is many layers within that low region. So, the temperature of each layer is fluctuating while average temperature is 120, I believe.