Commit f81836d6 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

reformat compute pressure/cylinder docs and integrate it into the manual

parent c7c0defa
Loading
Loading
Loading
Loading
+26 −18
Original line number Diff line number Diff line
@@ -25,18 +25,19 @@ compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 :pre

[Description:]

Define a computation that calculates the pressure tensor of a
system in cylindrical coordinates, as discussed in "(Addington)"_#Addington1.
Define a computation that calculates the pressure tensor of a system in
cylindrical coordinates, as discussed in "(Addington)"_#Addington1.
This is useful for systems with a single axis of rotational symmetry,
such as cylindrical micelles or carbon nanotubes. The compute splits 
the system into radial, cylindrical-shell-type bins of width bin_width, centered at x=0,y=0,
and calculates the radial (P_rhorho), azimuthal (P_phiphi), and axial (P_zz) components of the configurational pressure
tensor. The local density is also calculated for each bin, so that
the true pressure can be recovered as P_kin+P_conf=density*k*T+P_conf.
The output is a global array with 5 columns; one each for bin radius,
local number density, P_rhorho, P_phiphi, and P_zz. The number of 
rows is governed by the values of Rmax and bin_width. Pressure
tensor values are output in pressure units.
such as cylindrical micelles or carbon nanotubes. The compute splits the
system into radial, cylindrical-shell-type bins of width bin_width,
centered at x=0,y=0, and calculates the radial (P_rhorho), azimuthal
(P_phiphi), and axial (P_zz) components of the configurational pressure
tensor. The local density is also calculated for each bin, so that the
true pressure can be recovered as P_kin+P_conf=density*k*T+P_conf.  The
output is a global array with 5 columns; one each for bin radius, local
number density, P_rhorho, P_phiphi, and P_zz. The number of rows is
governed by the values of Rmax and bin_width. Pressure tensor values are
output in pressure units.

[Output info:]

@@ -51,13 +52,20 @@ The values calculated by this compute are
"units"_units.html. The number density values will be in 
inverse volume "units"_units.html.

[Restrictions:] This compute currently calculates the pressure 
tensor contributions for pair styles only (i.e. no bond, dihedral, etc.)
and requires pair force 
calculations not available for many manybody pair styles. K-space 
calculations are also excluded. Note that the pressure outputs 
are the configurational terms only; the kinetic contribution may
be calculated from the number density output by P_kin=density*k*T.
[Restrictions:]

This compute currently calculates the pressure tensor contributions
for pair styles only (i.e. no bond, angle, dihedral, etc. contributions
and in the presence of bonded interactions, the result will be incorrect
due to exclusions for special bonds)  and requires pair-wise force
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:]

+1 −0
Original line number Diff line number Diff line
@@ -67,6 +67,7 @@ Computes :h1
   compute_pe_atom
   compute_plasticity_atom
   compute_pressure
   compute_pressure_cylinder
   compute_pressure_uef
   compute_property_atom
   compute_property_chunk
+1 −0
Original line number Diff line number Diff line
@@ -464,6 +464,7 @@ compute_pe.html
compute_pe_atom.html
compute_plasticity_atom.html
compute_pressure.html
compute_pressure_cylinder.html
compute_pressure_uef.html
compute_property_atom.html
compute_property_chunk.html