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.. index:: compute pressure
compute pressure command
========================
compute pressure/cuda command
=============================
Syntax
""""""
.. parsed-literal::
compute ID group-ID pressure temp-ID keyword ...
* ID, group-ID are documented in :doc:`compute <compute>` command
* pressure = style name of this compute command
* temp-ID = ID of compute that calculates temperature, can be NULL if not needed
* zero or more keywords may be appended
* keyword = *ke* or *pair* or *bond* or *angle* or *dihedral* or *improper* or *kspace* or *fix* or *virial*
Examples
""""""""
.. parsed-literal::
compute 1 all pressure thermo_temp
compute 1 all pressure NULL pair bond
Description
"""""""""""
Define a computation that calculates the pressure of the entire system
of atoms. The specified group must be "all". See the :doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
pressure (stress). These per-atom values could be summed for a group
of atoms via the :doc:`compute reduce <compute_reduce>` command.
The pressure is computed by the formula
.. image:: Eqs/pressure.jpg
:align: center
where N is the number of atoms in the system (see discussion of DOF
below), Kb is the Boltzmann constant, T is the temperature, d is the
dimensionality of the system (2 or 3 for 2d/3d), V is the system
volume (or area in 2d), and the second term is the virial, computed
within LAMMPS for all pairwise as well as 2-body, 3-body, and 4-body,
and long-range interactions. :doc:`Fixes <fix>` that impose constraints
(e.g. the :doc:`fix shake <fix_shake>` command) also contribute to the
virial term.
A symmetric pressure tensor, stored as a 6-element vector, is also
calculated by this compute. The 6 components of the vector are
ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components
(where I and J = x,y,z) is similar to the above formula, except that
the first term uses components of the kinetic energy tensor and the
second term uses components of the virial tensor:
.. image:: Eqs/pressure_tensor.jpg
:align: center
If no extra keywords are listed, the entire equations above are
calculated. This includes a kinetic energy (temperature) term and the
virial as the sum of pair, bond, angle, dihedral, improper, kspace
(long-range), and fix contributions to the force on each atom. If any
extra keywords are listed, then only those components are summed to
compute temperature or ke and/or the virial. The *virial* keyword
means include all terms except the kinetic energy *ke*.
Details of how LAMMPS computes the virial efficiently for the entire
system, including the effects of periodic boundary conditions is
discussed in :ref:`(Thompson) <Thompson>`.
The temperature and kinetic energy tensor is not calculated by this
compute, but rather by the temperature compute specified with the
command. If the kinetic energy is not included in the pressure, than
the temperature compute is not used and can be specified as NULL.
Normally the temperature compute used by compute pressure should
calculate the temperature of all atoms for consistency with the virial
term, but any compute style that calculates temperature can be used,
e.g. one that excludes frozen atoms or other degrees of freedom.
Note that if desired the specified temperature compute can be one that
subtracts off a bias to calculate a temperature using only the thermal
velocity of the atoms, e.g. by subtracting a background streaming
velocity. See the doc pages for individual :doc:`compute commands <compute>` to determine which ones include a bias.
Also note that the N in the first formula above is really
degrees-of-freedom divided by d = dimensionality, where the DOF value
is calcluated by the temperature compute. See the various :doc:`compute temperature <compute>` styles for details.
A compute of this style with the ID of "thermo_press" is created when
LAMMPS starts up, as if this command were in the input script:
.. parsed-literal::
compute thermo_press all pressure thermo_temp
where "thermo_temp" is the ID of a similarly defined compute of style
"temp". See the "thermo_style" command for more details.
----------
Styles with a *cuda*, *gpu*, *intel*, *kk*, *omp*, or *opt* suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
use the :doc:`suffix <suffix>` command in your input script.
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
more instructions on how to use the accelerated styles effectively.
----------
**Output info:**
This compute calculates a global scalar (the pressure) and a global
vector of length 6 (pressure tensor), which can be accessed by indices
1-6. These values can be used by any command that uses global scalar
or vector values from a compute as input. See :ref:`this section <howto_15>` for an overview of LAMMPS output
options.
The scalar and vector values calculated by this compute are
"intensive". The scalar and vector values will be in pressure
:doc:`units <units>`.
Restrictions
""""""""""""
none
Related commands
""""""""""""""""
:doc:`compute temp <compute_temp>`, :doc:`compute stress/atom <compute_stress_atom>`,
:doc:`thermo_style <thermo_style>`,
**Default:** none
----------
.. _Thompson:
**(Thompson)** Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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