lammps/doc/fix_box_relax.txt

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fix box/relax command :h3

[Syntax:]

fix ID group-ID box/relax style args keyword value ... :pre

ID, group-ID are documented in "fix"_fix.html command :ulb,l
box/relax = style name of this fix command :l
style = {xyz} or {xy} or {yz} or {xz} or {aniso} :l
  {xyz} arg = P = desired pressure (pressure units)
  {xy} or {yz} or {xz} or {aniso} args = Px Py Pz
    Px,Py,Pz = desired pressure in x,y,z (pressure units) :pre

zero or more keyword/value pairs may be appended to the args :l
keyword = {dilate} or {vmax} :l
  {dilate} value = {all} or {partial}
  {vmax} value = fraction = max allowed volume change in one iteration :pre
:ule

[Examples:]

fix 1 all box/relax xyz 0.0 vmax 0.001
fix 2 water box/relax aniso 0.0 0.0 1000.0 dilate partial :pre

[Description:]

Apply an external pressure to the simulation box during an "energy
minimization"_minimize.html.  This allows the box dimensions to vary
during the iterations of the minimizer so that the final configuration
will be both an energy minimum for the potential energy of the atoms
and the system pressure will be close to the desired pressure.
Conceptually, specifying a positive pressure is like squeezing on the
simulation box; a negative pressure typically allows the box to
expand.

The pressure can be specified in one of several styles, as determined
by the {style} argument.

Style {xyz} means couple all 3 dimensions together when pressure is
computed (isotropic pressure), and dilate/contract the 3 dimensions
together.  Styles {xy} or {yz} or {xz} means that the 2 specified
dimensions are coupled together, both for pressure computation and for
dilation/contraction.  The 3rd dimension dilates/contracts
independently according to its specified pressure.  For style {aniso},
all 3 dimensions dilate/contract independently according to the 3
specified pressure values.

For any of the styles except {xyz}, the target pressure for any
independent components (e.g. z in {xy}, or any dimension in {aniso})
can be specified as NULL.  This means that no pressure is applied to
that dimension so that the box dimension remains unchanged during the
minimization.

For styles {xy} and {yz} and {xz}, the target pressures must be the
same for the two coupled dimensions and cannot be specified as NULL.

For all pressure styles, the simulation box stays rectangular in
shape.  Tilted boxes (triclinic symmetry) are supported by other
LAMMPS commands (see "this section"_Section_howto.html#4_12 of the
manual), but not yet by this command.

When the size of the simulation box changes, 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.  This can be useful for leaving the coordinates of atoms in
a solid substrate unchanged and controlling the pressure of a
surrounding fluid.

The {vmax} keyword can be used to limit the fractional change in the
volume of the simulation box that can occur in one iteration of the
minimizer.  If the pressure is not settling down during the
minimization this can be because the volume is fluctuating too much.
The specfied fraction must be greater than 0.0 and should be << 1.0.
A value of 0.001 means the volume cannot change by more than 1/10 of a
percent in one iteration for style {xyz}.  For the other styles it
means no linear dimension of the simulation box can change by more
than 1/10 of a percent.

IMPORTANT NOTE: As normally computed, pressure includes a kinetic-
energy or temperature-dependent component; see the "compute
pressure"_compute_pressure.html command.  However, atom velocities are
ignored during a minimization, and the applied pressure(s) specified
with this command are assumed to only be the virial component of the
pressure (the non-kinetic portion).  Thus if atoms have a non-zero
temperature and you print the usual thermodynamic pressure, it may not
appear the system is converging to your specified pressure.  The
solution for this is to either (a) zero the velocities of all atoms
before performing the minimization, or (b) make sure you are
monitoring the pressure without its kinetic component.  The latter
can be done by outputting the pressure from the fix this command
creates (see below) or a pressure fix you define yourself.

IMPORTANT NOTE: Because pressure is often a very sensitive function of
volume, it can be difficult for the minimizer to equilibrate the
system the desired pressure with high precision.  Some techiniques
that seem to help are (a) use the "min_modify line quadratic" option
when minimizing with box relaxtions, and (b) minimize several times in
succession if need be, to drive the pressure closer to the target
pressure.  Also note that some systems (e.g. liquids) will not sustain
an anisotropic applied pressure, which means the minimizer will not
converge.

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This fix computes a temperature and pressure each timestep.  The
temperature is used to compute the kinetic contribution to the
pressure, even though this is subsequently ignored by default.  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 virial :pre

See the "compute temp"_compute_temp.html and "compute
pressure"_compute_pressure.html commands for details.  Note that the
IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
+ underscore + "press", and the group for the new computes is the same
as the fix group.  Also note that the pressure compute does not
include a kinetic component.

Note that these are NOT the computes used by thermodynamic output (see
the "thermo_style"_thermo_style.html command) with ID = {thermo_temp}
and {thermo_press}.  This means you can change the attributes of this
fix's temperature or pressure via the
"compute_modify"_compute_modify.html command or print this temperature
or pressure during thermodynamic output via the "thermo_style
custom"_thermo_style.html 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.

:line

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

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

The "fix_modify"_fix_modify.html {temp} and {press} options are
supported by this fix.  You can use them to assign a
"compute"_compute.html you have defined to this fix which will be used
in its temperature and pressure calculation, as described above.  Note
that as described above, if you assign a pressure compute to this fix
that includes a kinetic energy component it will affect the
minimization, most likely in an undesirable way.

IMPORTANT NOTE: If both the {temp} and {press} keywords are used in a
single thermo_modify command (or in two separate commands), then the
order in which the keywords are specified is important.  Note that a
"pressure compute"_compute_pressure.html defines its own temperature
compute as an argument when it is specified.  The {temp} keyword will
override this (for the pressure compute being used by fix npt), but
only if the {temp} keyword comes after the {press} keyword.  If the
{temp} keyword comes before the {press} keyword, then the new pressure
compute specified by the {press} keyword will be unaffected by the
{temp} setting.

No global scalar or vector or per-atom quantities are stored by this
fix for access by various "output commands"_Section_howto.html#4_15.
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command.

This fix is invoked during "energy minimization"_minimize.html, but
not for the purpose of adding a contribution to the energy or forces
being minimized.  Instead it alters the simulation box geometry as
described above.

[Restrictions:]

Any box dimension adjusted by this fix must be periodic.  A dimension
whose target pressure is specified as NULL can be non-periodic or
periodic.

[Related commands:]

"fix npt"_fix_nph.html, "minimize"_minimize.html

[Default:]

The keyword defaults are dilate = all and vmax = 0.0001.