ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added notes on similarity between these computes

Browse Source
This commit is contained in:
Aidan Thompson
2022-03-07 09:09:29 -07:00
parent 8f10953e92
commit c2b0347b30
2 changed files with 28 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
doc/src/compute_pressure_cartesian.rst
View File

@ -116,6 +116,18 @@ The values calculated by this compute are "intensive". The pressure
values will be in pressure :doc:`units <units>`. The number density
values are in inverse volume :doc:`units <units>`.
NOTE 1: The local stress does not include any Lennard-Jones tail
corrections to the pressure added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the global system pressure.
NOTE 2: The local stress profiles generated by these computes are
similar to those obtained by the
:doc:`method-of-planes (MOP) <compute_stress_mop>`.
A key difference
is that compute `stress/mop/profile <compute_stress_mop>`
considers particles crossing a set of planes, while
*pressure/cartesian* computes averages for a set of small volumes.
More information on the similarities and differences can be found in
:ref:`(Ikeshoji)<Ikeshoji2>`.
Restrictions
""""""""""""
@ -134,7 +146,7 @@ package <Build_package>` doc page for more info.
Related commands
""""""""""""""""
:doc:`compute stress/atom <compute_stress_atom>`, :doc:`compute pressure <compute_pressure>`, :doc:`compute stress/mop <compute_stress_mop>`
:doc:`compute stress/atom <compute_stress_atom>`, :doc:`compute pressure <compute_pressure>`, :doc:`compute stress/mop/profile <compute_stress_mop>`
Default
"""""""

15
doc/src/compute_stress_mop.rst
View File

@ -70,6 +70,17 @@ NOTE 1: The configurational stress is computed considering all pairs of atoms wh
NOTE 2: The local stress does not include any Lennard-Jones tail
corrections to the pressure added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the global system pressure.
NOTE 3: The local stress profile generated by compute *stress/mop/profile*
is similar to that obtained by compute
:doc:`pressure/cartesian <compute_pressure_cartesian>`.
A key difference
is that compute *stress/mop/profile* considers particles
crossing a set of planes,
while compute *pressure/cartesian* computes averages for a set of
small volumes. More information
on the similarities and differences can be found in
:ref:`(Ikeshoji)<Ikeshoji2>`.
Output info
"""""""""""
@ -120,3 +131,7 @@ none
**(Todd)** B. D. Todd, Denis J. Evans, and Peter J. Daivis: "Pressure tensor for inhomogeneous fluids",
Phys. Rev. E 52, 1627 (1995).
.. _Ikeshoji3:
**(Ikeshoji)** Ikeshoji, Hafskjold, Furuholt, Mol Sim, 29, 101-109, (2003).