Loading doc/src/compute_pressure_cylinder.txt 0 → 100644 +64 −0 Original line number Diff line number Diff line "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). Loading
doc/src/compute_pressure_cylinder.txt 0 → 100644 +64 −0 Original line number Diff line number Diff line "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).
