fix press/langevin command — LAMMPS documentation

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# fix press/langevin command

## Syntax

    fix ID group-ID press/langevin keyword value ...

- ID, group-ID are documented in fix command

- press/langevin = style name of this fix command

      one or more keyword value pairs may be appended
      keyword = iso or aniso or tri or x or y or z or xy or xz or yz or couple or dilate or modulus or temp or flip
        iso or aniso or tri values = Pstart Pstop Pdamp
          Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
          Pdamp = pressure damping parameter (time units)
        x or y or z or xy or xz or yz values = Pstart Pstop Pdamp
          Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
          Pdamp = pressure damping parameter
        flip value = yes or no = allow or disallow box flips when it becomes highly skewed
        couple = none or xyz or xy or yz or xz
        friction value = Friction coefficient for the barostat (time units)
        temp values = Tstart, Tstop, seed
        Tstart, Tstop = target temperature used for the barostat at start/end of run
        seed = seed of the random number generator
        dilate value = all or partial

## Examples

    fix 1 all press/langevin iso 0.0 0.0 1000.0 temp 300 300 487374
    fix 2 all press/langevin aniso 0.0 0.0 1000.0 temp 100 300 238 dilate partial

## Description

Adjust the pressure of the system by using a Langevin stochastic barostat (Gronbech), which rescales the system volume and (optionally) the atoms coordinates within the simulation box every timestep.

The Langevin barostat couple each direction L with a pseudo-particle that obeys the Langevin equation such as:

\[\begin{split}f_P = & \frac{N k_B T_{target}}{V} + \frac{1}{V d}\sum_{i=1}^{N} \vec r_i \cdot \vec f_i - P_{target} \\ Q\ddot{L} + \alpha{}\dot{L} = & f_P + \beta(t)\\ L^{n+1} = & L^{n} + bdt\dot{L}^{n} + \frac{bdt^{2}}{2Q} f^{n}_{P} + \frac{bdt}{2Q} \beta^{n+1} \\ \dot{L}^{n+1} = & \alpha\dot{L}^{n} + \frac{dt}{2Q}\left(a f^{n}_{P} + f^{n+1}_{P}\right) + \frac{b}{Q}\beta^{n+1} \\ a = & \frac{1-\frac{\alpha{}dt}{2Q}}{1+\frac{\alpha{}dt}{2Q}} \\ b = & \frac{1}{1+\frac{\alpha{}dt}{2Q}} \\ \left< \beta(t)\beta(t') \right> = & 2\alpha k_B Tdt\end{split}\]

Where \(dt\) is the timestep \(\dot{L}\) and \(\ddot{L}\) the first and second derivatives of the coupled direction with regard to time, \(\alpha\) is a friction coefficient, \(\beta\) is a random gaussian variable and \(Q\) the effective mass of the coupled pseudoparticle. The two first terms on the right-hand side of the first equation are the virial expression of the canonical pressure. It is to be noted that the temperature used to compute the pressure is not based on the atom velocities but rather on the canonical target temperature directly. This temperature is specified using the temp keyword parameter and should be close to the expected target temperature of the system.

Regardless of what atoms are in the fix group, a global pressure is computed for all atoms. Similarly, when the size of the simulation box is changed, all atoms are re-scaled to new positions, unless the keyword dilate is specified with a value of partial, in which case only the atoms in the fix group are re-scaled. The latter can be useful for leaving the coordinates of atoms in a solid substrate unchanged and controlling the pressure of a surrounding fluid.

Note

Unlike the fix npt or fix nph commands which perform Nose-Hoover barostatting AND time integration, this fix does NOT perform time integration of the atoms but only of the barostat coupled coordinate. It then only modifies the box size and atom coordinates to effect barostatting. Thus you must use a separate time integration fix, like fix nve or fix nvt to actually update the positions and velocities of atoms. This fix can be used in conjunction with thermostatting fixes to control the temperature, such as fix nvt or fix langevin or fix temp/berendsen.

See the Howto barostat page for a discussion of different ways to perform barostatting.

The barostat is specified using one or more of the iso, aniso, tri x, y, z, xy, xz, yz, and couple keywords. These keywords give you the ability to specify the 3 diagonal components of an external stress tensor, and to couple various of these components together so that the dimensions they represent are varied together during a constant-pressure simulation.

The target pressures for each of the 6 diagonal components of the stress tensor can be specified independently via the x, y, z, keywords, which correspond to the 3 simulation box dimensions, and the xy, xz and yz keywords which corresponds to the 3 simulation box tilt factors. For each component, the external pressure or tensor component at each timestep is a ramped value during the run from Pstart to Pstop. If a target pressure is specified for a component, then the corresponding box dimension will change during a simulation. For example, if the y keyword is used, the y-box length will change. A box dimension will not change if that component is not specified, although you have the option to change that dimension via the fix deform command.

The Pdamp parameter can be seen in the same way as a Nose-Hoover parameter as it is used to compute the mass of the fictitious particle. Without friction, the barostat can be compared to a single particle Nose-Hoover barostat and should follow a similar decay in time. The mass of the barostat is linked to Pdamp by the relation \(Q=(N_{at}+1)\cdot{}k_BT_{target}\cdot{}P_{damp}^2\). Note that Pdamp should be expressed in time units.

Note

As for Berendsen barostat, a Langevin barostat will not work well for arbitrary values of Pdamp. If Pdamp is too small, the pressure and volume can fluctuate wildly; if it is too large, the pressure will take a very long time to equilibrate. A good choice for many models is a Pdamp of around 1000 timesteps. However, note that Pdamp is specified in time units, and that timesteps are NOT the same as time units for most units settings.

The temp keyword sets the temperature to use in the equation of motion of the barostat. This value is used to compute the value of the force \(f_P\) in the equation of motion. It is important to note that this value is not the instantaneous temperature but a target temperature that ramps from Tstart to Tstop. Also the required argument seed sets the seed for the random number generator used in the generation of the random forces.

The couple keyword allows two or three of the diagonal components of the pressure tensor to be “coupled” together. The value specified with the keyword determines which are coupled. For example, xz means the Pxx and Pzz components of the stress tensor are coupled. Xyz means all 3 diagonal components are coupled. Coupling means two things: the instantaneous stress will be computed as an average of the corresponding diagonal components, and the coupled box dimensions will be changed together in lockstep, meaning coupled dimensions will be dilated or contracted by the same percentage every timestep. The Pstart, Pstop, Pdamp parameters for any coupled dimensions must be identical. Couple xyz can be used for a 2d simulation; the z dimension is simply ignored.

The iso, aniso and tri keywords are simply shortcuts that are equivalent to specifying several other keywords together.

The keyword iso means couple all 3 diagonal components together when pressure is computed (hydrostatic pressure), and dilate/contract the dimensions together. Using “iso Pstart Pstop Pdamp” is the same as specifying these 4 keywords:

    x Pstart Pstop Pdamp
    y Pstart Pstop Pdamp
    z Pstart Pstop Pdamp
    couple xyz

The keyword aniso means x, y, and z dimensions are controlled independently using the Pxx, Pyy, and Pzz components of the stress tensor as the driving forces, and the specified scalar external pressure. Using “aniso Pstart Pstop Pdamp” is the same as specifying these 4 keywords:

    x Pstart Pstop Pdamp
    y Pstart Pstop Pdamp
    z Pstart Pstop Pdamp
    couple none

The keyword tri is the same as aniso but also adds the control on the shear pressure coupled with the tilt factors.

    x Pstart Pstop Pdamp
    y Pstart Pstop Pdamp
    z Pstart Pstop Pdamp
    xy Pstart Pstop Pdamp
    xz Pstart Pstop Pdamp
    yz Pstart Pstop Pdamp
    couple none

The flip keyword allows the tilt factors for a triclinic box to exceed half the distance of the parallel box length, as discussed below. If the flip value is set to yes, the bound is enforced by flipping the box when it is exceeded. If the flip value is set to no, the tilt will continue to change without flipping. Note that if applied stress induces large deformations (e.g. in a liquid), this means the box shape can tilt dramatically and LAMMPS will run less efficiently, due to the large volume of communication needed to acquire ghost atoms around a processor’s irregular-shaped subdomain. For extreme values of tilt, LAMMPS may also lose atoms and generate an error.

The friction keyword sets the friction parameter \(\alpha\) in the equations of motion of the barostat. For each barostat direction, the value of \(\alpha\) depends on both Pdamp and friction. The value given as a parameter is the Langevin characteristic time \(\tau_{L}=\frac{Q}{\alpha}\) in time units. The langevin time can be understood as a decorrelation time for the pressure. A long Langevin time value will make the barostat act as an underdamped oscillator while a short value will make it act as an overdamped oscillator. The ideal configuration would be to find the critical parameter of the barostat. Empirically this is observed to occur for \(\tau_{L}\approx{}P_{damp}\). For this reason, if the friction keyword is not used, the default value Pdamp is used for each barostat direction.

This fix computes pressure each timestep. To do this, the fix creates its own computes of style “pressure”, as if this command had been issued:

    compute fix-ID_press group-ID pressure NULL virial

The kinetic contribution to the pressure is taken as the ensemble value \(\frac{Nk_bT}{V}\) and computed by the fix itself.

See the compute pressure command for details. Note that the IDs of the new compute is the fix-ID + underscore + “press” and the group for the new computes is the same as the fix group.

Note that this is NOT the compute used by thermodynamic output (see the thermo_style command) with ID = thermo_press. This means you can change the attributes of this fix’s pressure via the compute_modify command or print this temperature or pressure during thermodynamic output via the thermo_style custom command using the appropriate compute-ID. It also means that changing attributes of thermo_temp or thermo_press will have no effect on this fix.

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

No information about this fix is written to binary restart files.

The fix_modify press option is supported by this fix. You can use it to assign a compute you have defined to this fix which will be used in its pressure calculations.

No global or per-atom quantities are stored by this fix for access by various output commands.

This fix can ramp its target pressure and temperature over multiple runs, using the start and stop keywords of the run command. See the run command for details of how to do this. It is recommended that the ramped temperature is the same as the effective temperature of the thermostatted system. That is, if the system’s temperature is ramped by other commands, it is recommended to do the same with this pressure control.

This fix is not invoked during energy minimization.

## Restrictions

Any dimension being adjusted by this fix must be periodic.

## Related commands

fix press/berendsen, fix nve, fix nph, fix npt, fix langevin, fix_modify

## Default

The keyword defaults are dilate = all, flip = yes, and friction = Pdamp.

(Gronbech) Gronbech-Jensen, Farago, J Chem Phys, 141, 194108 (2014).