diff --git a/doc/Section_commands.html b/doc/Section_commands.html index dfb7ef7034..e70932d938 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -334,10 +334,10 @@ descriptions of each style or click on the style itself for a full description:

- - - - + + +
centro/atomcoord/atomdisplace/atomerotate/spheregroup/groupke/atom
pepe/atompressurereducestress/atomtemp
temp/aspheretemp/comtemp/deformtemp/partialtemp/ramptemp/region
temp/sphere +
centro/atomcoord/atomdisplace/atomerotate/spheregroup/groupke
ke/atompepe/atompressurereducestress/atom
temptemp/aspheretemp/comtemp/deformtemp/partialtemp/ramp
temp/regiontemp/sphere

These are compute styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index f600d625c2..353f28cf0a 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -444,6 +444,7 @@ description: "displace/atom"_compute_displace_atom.html, "erotate/sphere"_compute_erotate_sphere.html, "group/group"_compute_group_group.html, +"ke"_compute_ke.html, "ke/atom"_compute_ke_atom.html, "pe"_compute_pe.html, "pe/atom"_compute_pe_atom.html, diff --git a/doc/compute.html b/doc/compute.html index 5679fffb21..f1fb886ee2 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -114,6 +114,7 @@ available in LAMMPS:

  • displace/atom - displacement of each atom
  • erotate/sphere - rotational energy of spherical particles
  • group/group - energy/force between two groups of atoms +
  • ke - translational kinetic energy
  • ke/atom - kinetic energy for each atom
  • pe - potential energy
  • pe/atom - potential energy for each atom diff --git a/doc/compute.txt b/doc/compute.txt index aee0dbef78..ba4f14804c 100644 --- a/doc/compute.txt +++ b/doc/compute.txt @@ -111,6 +111,7 @@ available in LAMMPS: "displace/atom"_compute_displace_atom.html - displacement of each atom "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles "group/group"_compute_group_group.html - energy/force between two groups of atoms +"ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom "pe"_compute_pe.html - potential energy "pe/atom"_compute_pe_atom.html - potential energy for each atom diff --git a/doc/compute_ke.html b/doc/compute_ke.html new file mode 100644 index 0000000000..d095a9d269 --- /dev/null +++ b/doc/compute_ke.html @@ -0,0 +1,54 @@ + +
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
    + + + + + + +
    + +

    compute erotate/sphere command +

    +

    Syntax: +

    +
    compute ID group-ID erotate/sphere 
    +
    + +

    Examples: +

    +
    compute 1 all erotate/sphere 
    +
    +

    Description: +

    +

    Define a computation that calculates the rotational kinetic energy of +a group of spherical particles. +

    +

    The rotational energy is computed as 1/2 I w^2, where I is the moment +of inertia for a sphere and w is the particle's angular velocity. +

    +

    IMPORTANT NOTE: For 2d models, particles are treated +as spheres, not disks, meaning their moment of inertia will be the +same as in 3d. +

    +

    Output info: +

    +

    The scalar value calculated by this compute is "extensive", meaning it +it scales with the number of atoms in the simulation. +

    +

    Restrictions: +

    +

    This compute requires that particles be represented as extended +spheres and not point particles. This means they will have an angular +velocity and a diameter which is determined either by the +shape command or by each particle being assigned an +individual radius, e.g. for atom_style granular. +

    +

    Related commands: none +

    +

    Default: none +

    + diff --git a/doc/compute_ke.txt b/doc/compute_ke.txt new file mode 100644 index 0000000000..1ee0bbce80 --- /dev/null +++ b/doc/compute_ke.txt @@ -0,0 +1,49 @@ +"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 erotate/sphere command :h3 + +[Syntax:] + +compute ID group-ID erotate/sphere :pre + +ID, group-ID are documented in "compute"_compute.html command +erotate/sphere = style name of this compute command :ul + +[Examples:] + +compute 1 all erotate/sphere :pre + +[Description:] + +Define a computation that calculates the rotational kinetic energy of +a group of spherical particles. + +The rotational energy is computed as 1/2 I w^2, where I is the moment +of inertia for a sphere and w is the particle's angular velocity. + +IMPORTANT NOTE: For "2d models"_dimension.html, particles are treated +as spheres, not disks, meaning their moment of inertia will be the +same as in 3d. + +[Output info:] + +The scalar value calculated by this compute is "extensive", meaning it +it scales with the number of atoms in the simulation. + +[Restrictions:] + +This compute requires that particles be represented as extended +spheres and not point particles. This means they will have an angular +velocity and a diameter which is determined either by the +"shape"_shape.html command or by each particle being assigned an +individual radius, e.g. for "atom_style granular"_atom_style.html. + +[Related commands:] none + +[Default:] none