[lammps-users] Monitoring energy from temp/rescale

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1

I am regulating temperature of a group of atoms using "fix temp/rescale"
and now I am trying to track how much energy is being added or removed
from the system due to this rescaling. It looks like this is possible
through the "fix_modify thermo yes" command, but when I run my
simulation, no additional information is recorded when thermodynamics
data is dumped.

Is there a way to log the energy added or subtracted from a system due
to a specific "fix temp/rescale"? I am doing a few different rescales
and would like to keep track of the amount of energy added or subtracted
from both. Also is the energy calculation for the amount added or
subtracted cumulative since the being of the simulation run, cumulative
since the last thermo dump, or simply the last time step energy added?

Thanks,

Rob

2

It's a bug. This line was left out of fix_temp_rescale.cpp in
the setmask routine:

  mask |= THERMO;

I'll post a patch.

The printed energy is not cummulative, but rather the energy
from the last timestep when T was adjusted. It wouldn't be
hard to change that in fix_temp_rescale.cpp. Also note that
b/c the fix can be called every N steps and thermo printed
every M steps, that what is printed may not be in sync with
what the fix did if M != N.

Steve