fix msst command

Syntax

fix ID group-ID msst dir shockvel keyword value ...

  • ID, group-ID are documented in fix command

  • msst = style name of this fix

  • dir = x or y or z

  • shockvel = shock velocity (strictly positive, distance/time units)

  • zero or more keyword value pairs may be appended

  • keyword = q or mu or p0 or v0 or e0 or tscale

    q value = cell mass-like parameter (mass^2/distance^4 units)
mu value = artificial viscosity (mass/length/time units)
p0 value = initial pressure in the shock equations (pressure units)
v0 value = initial simulation cell volume in the shock equations (distance^3 units)
e0 value = initial total energy (energy units)
tscale value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)

Examples

fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4  v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01

Description

This command performs the Multi-Scale Shock Technique (MSST) integration to update positions and velocities each timestep to mimic a compressive shock wave passing over the system. See (Reed) for a detailed description of this method. The MSST varies the cell volume and temperature in such a way as to restrain the system to the shock Hugoniot and the Rayleigh line. These restraints correspond to the macroscopic conservation laws dictated by a shock front. shockvel determines the steady shock velocity that will be simulated.

To perform a simulation, choose a value of q that provides volume compression on the timescale of 100 fs to 1 ps. If the volume is not compressing, either the shock speed is chosen to be below the material sound speed or p0 has been chosen inaccurately. Volume compression at the start can be sped up by using a non-zero value of tscale. Use the smallest value of tscale that results in compression.

Under some special high-symmetry conditions, the pressure (volume) and/or temperature of the system may oscillate for many cycles even with an appropriate choice of mass-like parameter q. Such oscillations have physical significance in some cases. The optional mu keyword adds an artificial viscosity that helps break the system symmetry to equilibrate to the shock Hugoniot and Rayleigh line more rapidly in such cases.

tscale is a factor between 0 and 1 that determines what fraction of thermal kinetic energy is converted to compressive strain kinetic energy at the start of the simulation. Setting this parameter to a non-zero value may assist in compression at the start of simulations where it is slow to occur.

If keywords e0, p0,or v0 are not supplied, these quantities will be calculated on the first step, after the energy specified by tscale is removed. The value of e0 is not used in the dynamical equations, but is used in calculating the deviation from the Hugoniot.

Values of shockvel less than a critical value determined by the material response will not have compressive solutions. This will be reflected in lack of significant change of the volume in the MSST.

For all pressure styles, the simulation box stays orthogonal in shape. Parrinello-Rahman boundary conditions (tilted box) are supported by LAMMPS, but are not implemented for MSST.

This fix computes a temperature and pressure each timestep. To do this, the fix creates its own computes of style “temp” and “pressure”, as if these commands had been issued:

compute fix-ID_temp group-ID temp
compute fix-ID_press group-ID pressure fix-ID_temp

See the compute temp and compute pressure commands for details. Note that the IDs of the new computes are the fix-ID + underscore + “temp” or fix_ID + underscore + “press”. The group for the new computes is “all”.

Restart, fix_modify, output, run start/stop, minimize info:

This fix writes the state of all internal variables to binary restart files. See the read_restart command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion.

The progress of the MSST can be monitored by printing the global scalar and global vector quantities computed by the fix.

The scalar is the cumulative energy change due to the fix. This is also the energy added to the potential energy by the fix_modify energy command. With this command, the thermo keyword etotal prints the conserved quantity of the MSST dynamic equations. This can be used to test if the MD timestep is sufficiently small for accurate integration of the dynamic equations. See also thermo_style command.

The global vector contains four values in this order:

[dhugoniot, drayleigh, lagrangian_speed, lagrangian_position]

  1. dhugoniot is the departure from the Hugoniot (temperature units).
  2. drayleigh is the departure from the Rayleigh line (pressure units).
  3. lagrangian_speed is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
  4. lagrangian_position is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front.

To print these quantities to the log file with descriptive column headers, the following LAMMPS commands are suggested:

fix              msst all msst z
fix_modify       msst energy yes
variable dhug    equal f_msst[1]
variable dray    equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]
thermo_style     custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst

These fixes compute a global scalar and a global vector of 4 quantities, which can be accessed by various output commands. The scalar values calculated by this fix are “extensive”; the vector values are “intensive”.

Restrictions

This fix style is part of the SHOCK package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

All cell dimensions must be periodic. This fix can not be used with a triclinic cell. The MSST fix has been tested only for the group-ID all.

Default

The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0 are calculated on the first step.

(Reed) Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).