These are accelerated compute styles, which can be used if LAMMPS is diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 03f32f145b..2ae98849c3 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -668,6 +668,7 @@ These are compute styles contributed by users, which can be used if package"_Section_start.html#start_3. "ackland/atom"_compute_ackland_atom.html, +"basal/atom"_compute_basal_atom.html, "ke/eff"_compute_ke_eff.html, "ke/atom/eff"_compute_ke_atom_eff.html, "meso_e/atom"_compute_meso_e_atom.html, diff --git a/doc/compute_basal_atom.html b/doc/compute_basal_atom.html new file mode 100644 index 0000000000..22bf3021de --- /dev/null +++ b/doc/compute_basal_atom.html @@ -0,0 +1,78 @@ + +
Syntax: +
+compute ID group-ID basal/atom ++
Examples: +
+compute 1 all basal/atom ++
Description: +
+Defines a computation that calculates the hexagonal close-packed "c" +lattice vector for each atom in the group. It does this by +calculating the normal unit vector to the basal plane for each atom. +The results enable efficient identification and characterization of +twins and grains in hexagonal close-packed structures. +
+Details of the calculation are given in (Barrett). +
+The neighbor list needed to compute this quantity is constructed each +time the calculation is performed (i.e. each time a snapshot of atoms +is dumped). Thus it can be inefficient to compute/dump this quantity +too frequently or to have multiple compute/dump commands, each of +which computes this quantity. +
+An example input script that uses this compute is provided +in examples/USER/misc/basal. +
+Output info: +
+This compute calculates a per-atom array with 3 columns, which can be +accessed by indices 1-3 by any command that uses per-atom values from +a compute as input. See Section_howto +15 for an overview of LAMMPS output +options. +
+The per-atom vector values are unitless since the 3 columns represent +components of a unit vector. +
+Restrictions: +
+This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the Making +LAMMPS section for more info. +
+The output of this compute will be meaningless unless the atoms are on +(or near) hcp lattice sites, since the calculation assumes a +well-defined basal plane. +
+Related commands: +
+compute centro/atom, compute +ackland/atom +
+Default: none +
+(Barrett) Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012). +
+ diff --git a/doc/compute_basal_atom.txt b/doc/compute_basal_atom.txt new file mode 100644 index 0000000000..b93d3af1b6 --- /dev/null +++ b/doc/compute_basal_atom.txt @@ -0,0 +1,72 @@ +"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 basal/atom command :h3 + +[Syntax:] + +compute ID group-ID basal/atom :pre + +ID, group-ID are documented in "compute"_compute.html command +basal/atom = style name of this compute command :ul + +[Examples:] + +compute 1 all basal/atom :pre + +[Description:] + +Defines a computation that calculates the hexagonal close-packed "c" +lattice vector for each atom in the group. It does this by +calculating the normal unit vector to the basal plane for each atom. +The results enable efficient identification and characterization of +twins and grains in hexagonal close-packed structures. + +Details of the calculation are given in "(Barrett)"_#Barrett. + +The neighbor list needed to compute this quantity is constructed each +time the calculation is performed (i.e. each time a snapshot of atoms +is dumped). Thus it can be inefficient to compute/dump this quantity +too frequently or to have multiple compute/dump commands, each of +which computes this quantity. + +An example input script that uses this compute is provided +in examples/USER/misc/basal. + +[Output info:] + +This compute calculates a per-atom array with 3 columns, which can be +accessed by indices 1-3 by any command that uses per-atom values from +a compute as input. See "Section_howto +15"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The per-atom vector values are unitless since the 3 columns represent +components of a unit vector. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +The output of this compute will be meaningless unless the atoms are on +(or near) hcp lattice sites, since the calculation assumes a +well-defined basal plane. + +[Related commands:] + +"compute centro/atom"_compute_centro_atom.html, "compute +ackland/atom"_compute_ackland_atom.html + +[Default:] none + +:line + +:link(Barrett) +[(Barrett)] Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).