atom_style style args
args = none for any style except body and hybrid body args = bstyle bstyle-args bstyle = style of body particles bstyle-args = additional arguments specific to the bstyle see the body doc page for details hybrid args = list of one or more sub-styles, each with their args
atom_style atomic atom_style bond atom_style full atom_style body nparticle 2 10 atom_style hybrid charge bond atom_style hybrid charge body nparticle 2 5
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_restart, or create_box 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 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, create_atoms, and set 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|
|body||mass, inertia moments, quaternion, angular momentum||arbitrary bodies|
|charge||charge||atomic system with charges|
|dipole||charge and dipole moment||system with dipolar particles|
|electron||charge and spin and eradius||electronic force field|
|ellipsoid||shape, quaternion, angular momentum||aspherical particles|
|full||molecular + charge||bio-molecules|
|line||end points, angular velocity||rigid bodies|
|meso||rho, e, cv||SPH particles|
|molecular||bonds, angles, dihedrals, impropers||uncharged molecules|
|peri||mass, volume||mesocopic Peridynamic models|
|sphere||diameter, mass, angular velocity||granular models|
|tri||corner points, angular momentum||rigid bodies|
|wavepacket||charge, spin, eradius, etag, cs_re, cs_im||AWPMD|
All of the styles define point particles, except the sphere, ellipsoid, electron, peri, wavepacket, line, tri, and body styles, which define finite-size particles. See Section_howto 14 for an overview of using finite-size particle models with LAMMPS.
All of the styles assign mass to particles on a per-type basis, using the mass command, except for the finite-size particle styles. They assign mass to individual particles on a per-particle basis.
For the sphere style, the particles are spheres and each stores a per-particle diameter and mass. If the diameter > 0.0, the particle is a finite-size sphere. If the diameter = 0.0, it is a point particle.
For the ellipsoid style, the particles are ellipsoids and each stores a flag which indicates whether it is a finite-size ellipsoid or a point particle. If it is an ellipsoid, it also stores a shape vector with the 3 diamters of the ellipsoid and a quaternion 4-vector with its orientation.
For the electron style, the particles representing electrons are 3d Gaussians with a specified position and bandwidth or uncertainty in position, which is represented by the eradius = electron size.
For the peri style, the particles are spherical and each stores a per-particle mass and volume.
The meso style is for smoothed particle hydrodynamics (SPH) particles which store a density (rho), energy (e), and heat capacity (cv).
The wavepacket style is similar to electron, but the electrons may consist of several Gaussian wave packets, summed up with coefficients cs= (cs_re,cs_im). Each of the wave packets is treated as a separate particle in LAMMPS, wave packets belonging to the same electron must have identical etag values.
For the line style, the particles are idealized line segments and each stores a per-particle mass and length and orientation (i.e. the end points of the line segment).
For the tri style, the particles are planar triangles and each stores a per-particle mass and size and orientation (i.e. the corner points of the triangle).
For the body style, the particles are arbitrary bodies with internal attributes defined by the "style" of the bodies, which is specified by the bstyle argument. Body particles can represent complex entities, such as surface meshes of discrete points, collections of sub-particles, deformable objects, etc.
The body doc page descibes the body styles LAMMPS currently supports, and provides more details as to the kind of body particles they represent. For all styles, each body particle stores moments of inertia and a quaternion 4-vector, so that its orientation and position can be time integrated due to forces and torques.
Note that there may be additional arguments required along with the bstyle specification, in the atom_style body command. These arguments are described in the body doc page.
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 dipolar particles which will rotate due to torque, you would need to use "atom_style hybrid sphere dipole". 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 as well as new body styles; see this section.
This command cannot be used after the simulation box is defined by a read_data or create_box command.
The angle, bond, full, and molecular styles are part of the MOLECULAR package. The line and tri styles are part of the ASPHERE pacakge. The body style is part of the BODY package. The dipole style is part of the DIPOLE package. The peri style is part of the PERI package for Peridynamics. The electron style is part of the USER-EFF package for electronic force fields. The meso style is part of the USER-SPH package for smoothed particle hydrodyanmics (SPH). See this PDF guide to using SPH in LAMMPS. The wavepacket style is part of the USER-AWPMD package for the antisymmetrized wave packet MD method. They are only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.