ensemble (MSST)

This keyword is used to set up a multi-scale shock technique (MSST) integrator. Please check [Reed2003] for more details.


The parameters can be specified as follows:

ensemble msst <direction> <shock_velocity> qmass <qmass_value> mu <mu_value> [tscale <tscale_value>]
  • <direction>: The direction of the shock wave. It can be x, y or z.

  • <shock_velocity>: The shock velocity of the shock wave in km/s.

  • <qmass_value>: The mass of the simulation cell. It affects the compression speed. Its unit is \(\mathrm{amu}^2/\mathrm{Å}^4\).

  • <mu_value>: The artificial viscosity. It improves convergence. Its unit is \(\sqrt{\mathrm{amu} \times \mathrm{eV}}/\mathrm{Å}^2\).

  • <tscale_value>: The ratio of kinetic energy that turns into cell kinetic energy. This helps speed up the simulation. This keyword is optional, and the default value is 0.


ensemble msst x 15 qmass 10000 mu 10

This command performs an MSST simulation with a shock wave velocity of 15 km/s in the x direction.