Relaxation process in metallic bilayer system

### Dear LAMMPS users;

in order to obtain relaxed interface, and eliminate the lattice mismatch in metallic bilayer system before doing indentation by repulsive spherical indenter, I have followed two algorithms:

  1. at first , I have used relax/box and energy minimization then barostat the system at 0bar pressure and 10K ,for about 60 pico-second.
    I have chosen periodic bondary conditions on all directions at this step, as those fixes don’t available for non-periodic conditions .
    afterwards , I have exploited the resultant data to start indentation with non-periodic boundary conditions on the direction of deformation(indentation direction), and thermostat the system during the indentation.
    This algorithm is well worked with single crystal sample ,in despite of ,thin film system wherein lammps couldn’t assign all atoms from data file which lost their direction.
  2. on the other hand, I tried another simple algorithm whithin I have used energy minimization and nvt ensemeble to equilibrate the system during indentation, the results were acceptable and I have noticed that the system take few time to set relaxed structure during energy minimization .
    I would like to enquire which algorithm is more reliable .and if I should add npt fix or barostatting prossess in the second method ?
    you can find my input files as attached to understand me better .
    I will be thankful if you can help me .


Fe indentation.rar (3.16 KB)