Thermal shock simulation

Hi all,

I need to perform a thermal shock simulation on a material to observe the evolution of its surface. I am using LAMMPS for the purpose. I have divided the whole system into 3 regions viz. top_section, middle_section and lower_section and fixed their temperature to 500K, 100K and 10K respectively (the temperature can be anything, the point is to impose a sudden high temperature gradient). This is followed by an NVE simulation.
Is this the correct way to do thermal shock simulations?


the natural way to model a fast and localized heating of a group of atoms is through using the velocity command on that group.
the way to induce a (linear) temperature gradient would be though using a thermostat bias with compute temp/profile (see the how to section of the LAMMPS manual for some details and the documentation for the individual commands for more).


Thank you.