[lammps-users] energy drawn from the thermostat?


I am trying to measure the quantity: "energy drawn from the thermostat + work done by the barostat" per timestep in the case of tensile deformation of a metal bicrystal through Parinello-Rahman dynamics. Is there a feature in lammps for accessing this information? Would it be correct to estimate this quantity simply as (change in thermal kinetic energy + PdV work) per timestep, or is there a subtlety to it?

Even suggestion to do this for NVT deformation is welcome.


The doc page for fix nvt and fix npt describes conservation quantities
that the fix calculates and makes accessible to your script.