lammps/doc/atom_style.txt

"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

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:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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atom_style command :h3

[Syntax:]

atom_style style args :pre

style = {angle} or {atomic} or {bond} or {charge} or {dipole} or \
        {dpd} or {ellipsoid} or {full} or {granular} or {molecular} or \
	{peri} or {hybrid} :ul
  args = none for any style except {hybrid}
  {hybrid} args = list of one or more sub-styles :pre

[Examples:]

atom_style atomic
atom_style bond
atom_style full
atom_style hybrid charge bond :pre

[Description:]

Define what style of atoms to use in a simulation.  This determines
what attributes are associated with the atoms.  This command must be
used before a simulation is setup via a "read_data"_read_data.html,
"read_restart"_read_restart.html, or "create_box"_create_box.html
command.

Once a style is assigned, it cannot be changed, so use a style general
enough to encompass all attributes.  E.g. with style {bond}, angular
terms cannot be used or added later to the model.  It is OK to use a
style more general than needed, though it may be slightly inefficient.

The choice of style affects what quantities are stored by each atom,
what quantities are communicated between processors to enable forces
to be computed, and what quantities are listed in the data file read
by the "read_data"_read_data.html command.

These are the additional attributes of each style and the typical
kinds of physical systems they are used to model.  All styles store
coordinates, velocities, atom IDs and types.  See the
"read_data"_read_data.html, "create_atoms"_create_atoms.html, and
"set"_set.html commands for info on how to set these various
quantities.

{angle} | bonds and angles | bead-spring polymers with stiffness |
{atomic} | only the default values | coarse-grain liquids, solids, metals |
{bond} | bonds | bead-spring polymers |
{charge} | charge | atomic system with charges |
{dipole} | charge and dipole moment | atomic system with dipoles |
{dpd} | default values, also communicates velocities | DPD models |
{ellipsoid} | quaternion for particle orientation, angular momentum | aspherical particles |
{full} | molecular + charge | bio-molecules |
{granular} | diameter, density, angular velocity | granular models |
{molecular} | bonds, angles, dihedrals, impropers | uncharged molecules |
{peri} | density, volume | mesocopic Peridynamic models :tb(c=3,s=|)

All of the styles define point particles, except the {ellipsoid} and
{granular} and {peri} styles.  These define finite-size particles.
For {ellipsoidal} systems, the "shape"_shape.html command is used to
specify the size and shape of particles, which can be spherical or
aspherical.  For {granular} systems, the particles are spherical and
each has a specified diameter.  For {peri} systems, the particles are
spherical and each has a specified volume.

All of the styles assign mass to particles on a per-type basis, using
the "mass"_mass.html command, except the {granular} and {peri} styles.
For {granular} systems, the specified diameter and density are used to
calculate each particle's mass.  For {peri} systems, the speficied
volume and density are used to calculate each particle's mass.

Only the {dpd} and {granular} styles communicate velocities with ghost
atoms; the others do not.  This is because the pairwise interactions
calculated by the "pair_style dpd"_pair_dpd.html and "pair_style
granular"_pair_gran.html commands require velocities.

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Typically, simulations require only a single (non-hybrid) atom style.
If some atoms in the simulation do not have all the properties defined
by a particular style, use the simplest style that defines all the
needed properties by any atom.  For example, if some atoms in a
simulation are charged, but others are not, use the {charge} style.
If some atoms have bonds, but others do not, use the {bond} style.

The only scenario where the {hybrid} style is needed is if there is no
single style which defines all needed properties of all atoms.  For
example, if you want charged DPD particles, you would need to use
"atom_style hybrid dpd charge".  When a hybrid style is used, atoms
store and communicate the union of all quantities implied by the
individual styles.

LAMMPS can be extended with new atom styles; see "this
section"_Section_modify.html.

[Restrictions:]

This command cannot be used after the simulation box is defined by a
"read_data"_read_data.html or "create_box"_create_box.html command.

The {angle}, {bond}, {full}, and {molecular} styles are part of the
"molecular" package.  The {granular} style is part of the "granular"
package.  The {dpd} style is part of the "dpd" package.  The {dipole}
style is part of the "dipole" package.  The {ellipsoid} style is part
of the "asphere" package.  The {peri} style is part of the "peri"
package for Peridynamics.  They are only enabled if LAMMPS was built
with that package.  See the "Making LAMMPS"_Section_start.html#2_3
section for more info.

[Related commands:]

"read_data"_read_data.html, "pair_style"_pair_style.html

[Default:]

atom_style atomic