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Commit f81836d6 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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reformat compute pressure/cylinder docs and integrate it into the manual

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...@@ -25,18 +25,19 @@ compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 :pre ...@@ -25,18 +25,19 @@ compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 :pre
[Description:] [Description:]
Define a computation that calculates the pressure tensor of a Define a computation that calculates the pressure tensor of a system in
system in cylindrical coordinates, as discussed in "(Addington)"_#Addington1. cylindrical coordinates, as discussed in "(Addington)"_#Addington1.
This is useful for systems with a single axis of rotational symmetry, This is useful for systems with a single axis of rotational symmetry,
such as cylindrical micelles or carbon nanotubes. The compute splits such as cylindrical micelles or carbon nanotubes. The compute splits the
the system into radial, cylindrical-shell-type bins of width bin_width, centered at x=0,y=0, system into radial, cylindrical-shell-type bins of width bin_width,
and calculates the radial (P_rhorho), azimuthal (P_phiphi), and axial (P_zz) components of the configurational pressure centered at x=0,y=0, and calculates the radial (P_rhorho), azimuthal
tensor. The local density is also calculated for each bin, so that (P_phiphi), and axial (P_zz) components of the configurational pressure
the true pressure can be recovered as P_kin+P_conf=density*k*T+P_conf. tensor. The local density is also calculated for each bin, so that the
The output is a global array with 5 columns; one each for bin radius, true pressure can be recovered as P_kin+P_conf=density*k*T+P_conf. The
local number density, P_rhorho, P_phiphi, and P_zz. The number of output is a global array with 5 columns; one each for bin radius, local
rows is governed by the values of Rmax and bin_width. Pressure number density, P_rhorho, P_phiphi, and P_zz. The number of rows is
tensor values are output in pressure units. governed by the values of Rmax and bin_width. Pressure tensor values are
output in pressure units.
[Output info:] [Output info:]
...@@ -51,13 +52,20 @@ The values calculated by this compute are ...@@ -51,13 +52,20 @@ The values calculated by this compute are
"units"_units.html. The number density values will be in "units"_units.html. The number density values will be in
inverse volume "units"_units.html. inverse volume "units"_units.html.
[Restrictions:] This compute currently calculates the pressure [Restrictions:]
tensor contributions for pair styles only (i.e. no bond, dihedral, etc.)
and requires pair force This compute currently calculates the pressure tensor contributions
calculations not available for many manybody pair styles. K-space for pair styles only (i.e. no bond, angle, dihedral, etc. contributions
calculations are also excluded. Note that the pressure outputs and in the presence of bonded interactions, the result will be incorrect
are the configurational terms only; the kinetic contribution may due to exclusions for special bonds) and requires pair-wise force
be calculated from the number density output by P_kin=density*k*T. calculations not available for most manybody pair styles. K-space
calculations are also excluded. Note that this pressure compute outputs
the configurational terms only; the kinetic contribution is not included
and may be calculated from the number density output by P_kin=density*k*T.
This compute is part of the USER-MISC package. It is only enabled
if LAMMPS was built with that package. See the "Build
package"_Build_package.html doc page for more info.
[Related commands:] [Related commands:]
......
...@@ -67,6 +67,7 @@ Computes :h1 ...@@ -67,6 +67,7 @@ Computes :h1
compute_pe_atom compute_pe_atom
compute_plasticity_atom compute_plasticity_atom
compute_pressure compute_pressure
compute_pressure_cylinder
compute_pressure_uef compute_pressure_uef
compute_property_atom compute_property_atom
compute_property_chunk compute_property_chunk
......
...@@ -464,6 +464,7 @@ compute_pe.html ...@@ -464,6 +464,7 @@ compute_pe.html
compute_pe_atom.html compute_pe_atom.html
compute_plasticity_atom.html compute_plasticity_atom.html
compute_pressure.html compute_pressure.html
compute_pressure_cylinder.html
compute_pressure_uef.html compute_pressure_uef.html
compute_property_atom.html compute_property_atom.html
compute_property_chunk.html compute_property_chunk.html
......
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