[lammps-users] Local temperature computation

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1

Hi everyone,

I have a questions on computing temperature. In the lammps compute commands, there is a function to compute the global temperature. I am wondering is there a way to compute the local temperature for each atom in the simulated system? Thanks.

Regards,
Jane

2

Hi everyone,

hi jane,

I have a questions on computing temperature. In the lammps compute
commands, there is a function to compute the global temperature. I am
wondering is there a way to compute the local temperature for each atom
in the simulated system? Thanks.

there is not such thing as a per atom temperature.
temperature is a property of an ensemble.

what you want to look at is most likely the per
atom _velocity_ (or its kinetic energy which can
be easily computed from the velocity). this can
be output easily via a custom dump.

cheers,
  axel.

3

The compute ke/atom command will tally the KE for
each atom. It can be dumped via the custom dump command
or averaged over time via fix ave/atom, etc.

Steve