[lammps-users] energy drawn from the thermostat?

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1

Hi,

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.

Thanks
Shreevant

2

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

Steve