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multiscale
lammps
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dd39bc44
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dd39bc44
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6 years ago
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ckadding
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6 years ago
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Add compute_pressure_cylinder documentation
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doc/src/compute_pressure_cylinder.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute pressure/cylinder command :h3
[Syntax:]
compute ID group-ID pressure/cylinder zlo zhi Rmax bin_width :pre
ID, group-ID are documented in "compute"_compute.html command
pressure/cylinder = style name of this compute command
zlo = minimum z-boundary for cylinder
zhi = maximum z-boundary for cylinder
Rmax = maximum radius to perform calculation to
bin_width = width of radial bins to use for calculation :ul
[Examples:]
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.
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.
[Output info:]
This compute calculates a global array with 5 columns and Rmax/bin_width
rows.
The values calculated by this compute are
"intensive". The pressure values will be in pressure
"units"_units.html. The number density values will be in
inverse volume "units"_units.html.
[Restrictions:] none
[Related commands:]
"compute temp"_compute_temp.html, "compute
stress/atom"_compute_stress_atom.html,
"thermo_style"_thermo_style.html,
[Default:] none
:line
:link(Addington1)
[(Addington)] Addington, Long, Gubbins, J Chem Phys, 149, 084109 (2018).
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