4.23. Internal Styles

LAMMPS has a number of styles that are not meant to be used in an input file and thus are not documented in the LAMMPS command documentation. The differentiation between user commands and internal commands is through the case of the command name: user commands and styles are all lower case, internal styles are all upper case. Internal styles are not called from the input file, but their classes are instantiated by other styles. Often they are created by other styles to store internal data or to perform actions regularly at specific steps of the simulation.

The paragraphs below document some of those styles that have general utility and may be used to avoid redundant implementation.

4.23.1. DEPRECATED Styles

The styles called DEPRECATED (e.g. pair, bond, fix, compute, region, etc.) have the purpose to inform users that a specific style has been removed or renamed. This is achieved by creating an alias for the deprecated style to the corresponding class. For example, the fix style DEPRECATED is aliased to fix style ave/spatial and fix style ave/spatial/sphere with the following code:

FixStyle(DEPRECATED,FixDeprecated);
FixStyle(ave/spatial,FixDeprecated);
FixStyle(ave/spatial/sphere,FixDeprecated);

The individual class will then determine based on the style name what action to perform:

  • inform that the style has been removed and what style replaces it, if any, and then error out

  • inform that the style has been renamed and then either execute the replacement or error out

  • inform that the style is no longer required, and it is thus ignored and continue

There is also a section in the user’s guide for removed commands and packages with additional explanations.

4.23.2. Internal fix styles

fix DUMMY

Most fix classes cannot be instantiated before the simulation box has been created since they access data that is only available then. However, in some cases it is required that a fix must be at or close to the top of the list of all fixes. In those cases an instance of the DUMMY fix style may be created by calling Modify::add_fix() and then later replaced by calling Modify::replace_fix().

fix STORE/ATOM

Fix STORE/ATOM can be used as persistent storage of per-atom data.

Syntax

fix ID group-ID STORE/ATOM N1 N2 gflag rflag

  • ID, group-ID are documented in fix command

  • STORE/ATOM = style name of this fix command

  • N1 = 1, N2 = 0 : data is per-atom vector = single value per atom

  • N1 > 1, N2 = 0 : data is per-atom array = N1 values per atom

  • N1 > 0, N2 > 0 : data is per-atom tensor = N1xN2 values per atom

  • gflag = 1 communicate per-atom values with ghost atoms, 0 do not update ghost atom data

  • rflag = 1 store per-atom value in restart file, 0 do not store data in restart

Similar functionality is also available through using custom per-atom properties with fix property/atom. The choice between the two fixes should be based on whether the user should be able to access this per-atom data: if yes, then fix property/atom is preferred, otherwise fix STORE/ATOM.

fix STORE/GLOBAL

Fix STORE/GLOBAL can be used as persistent storage of global data with support for restarts

Syntax

fix ID group-ID STORE/GLOBAL N1 N2

  • ID, group-ID are documented in fix command

  • STORE/GLOBAL = style name of this fix command

  • N1 >=1 : number of global items to store

  • N2 = 1 : data is global vector of length N1

  • N2 > 1 : data is global N1xN2 array

fix STORE/LOCAL

Fix STORE/LOCAL can be used as persistent storage for local data

Syntax

fix ID group-ID STORE/LOCAL Nreset Nvalues

  • ID, group-ID are documented in fix command

  • STORE/LOCAL = style name of this fix command

  • Nreset = frequency at which local data is available

  • Nvalues = number of values per local item, that is the number of columns