Is it possible to exclude a group of atoms from thermo output computations?

LAMMPS LAMMPS Beginners
1

I’m simulating ion irradiation. I create a single atom above a thin sample of material and I give it a high velocity. It traverses the sample as expected. This is the thermo configuration:

thermo_style custom step dt time temp etotal
thermo 100
thermo_modify lost ignore

This is the beginning of the thermo output after thermalisation, when irradiation starts:

   Step           Dt            Time           Temp          TotEng
      1000   1e-05          1              26545883       9.9941627e+08
      1100   6.4860449e-05  1.004616       141.89572     -1152385
      1200   6.8765124e-05  1.0116597      142.89311     -1152393.6
      1300   7.3490862e-05  1.0187073      140.30537     -1152401.3

There is a thermostat at 100 K. I think that the very high temperature at the beginning is due to the incident ion and I would like to exclude it from these calculations to get a more accurate result. The ion pertains to a group called injected.

2

You can replace the compute instances that the Thermo class uses with custom ones. Please see the thermo_modify command documentation.

3

Oh, I didn’t notice, thanks!

compute temp_substrate Region1 temp
thermo_modify temp temp_substrate