pair_style hybrid command

pair_style hybrid/overlay command

Syntax

pair_style hybrid style1 args style2 args ...
pair_style hybrid/overlay style1 args style2 args ...
  • style1,style2 = list of one or more pair styles and their arguments

Examples

none

Description

The hybrid and hybrid/overlay styles enable the use of multiple pair styles in one simulation. With the hybrid style, exactly one pair style is assigned to each pair of atom types. With the hybrid/overlay style, one or more pair styles can be assigned to each pair of atom types. The assignment of pair styles to type pairs is made via the pair_coeff command.

All pair styles that will be used are listed as “sub-styles” following the hybrid or hybrid/overlay keyword, in any order. Each sub-style’s name is followed by its usual arguments, as illustrated in the example above. See the doc pages of individual pair styles for a listing and explanation of the appropriate arguments.

Note that an individual pair style can be used multiple times as a sub-style. For efficiency this should only be done if your model requires it.

In the pair_coeff commands, the name of a pair style must be added after the I,J type specification, with the remaining coefficients being those appropriate to that style. If the pair style is used multiple times in the pair_style command with, then an additional numeric argument must also be included which is the number from 1 to M where M is the number of times the sub-style was listed in the pair style command. The extra number indicates which instance of the sub-style these coefficients apply to.

If pair coefficients are specified in the data file read via the read_data command, then the same rule applies.

For the hybrid style, each atom type pair I,J is assigned to exactly one sub-style. Just as with a simulation using a single pair style, if you specify the same atom type pair in a second pair_coeff command, the previous assignment will be overwritten.

For the hybrid/overlay style, each atom type pair I,J can be assigned to one or more sub-styles. If you specify the same atom type pair in a second pair_coeff command with a new sub-style, then the second sub-style is added to the list of potentials that will be calculated for two interacting atoms of those types. If you specify the same atom type pair in a second pair_coeff command with a sub-style that has already been defined for that pair of atoms, then the new pair coefficients simply override the previous ones, as in the normal usage of the pair_coeff command.

Coefficients must be defined for each pair of atoms types via the pair_coeff command as described above, or in the data file or restart files read by the read_data or read_restart commands, or by mixing as described below.

For both the hybrid and hybrid/overlay styles, every atom type pair I,J (where I <= J) must be assigned to at least one sub-style via the pair_coeff command as in the examples above, or in the data file read by the read_data, or by mixing as described below.

If you want there to be no interactions between a particular pair of atom types, you have 3 choices. You can assign the type pair to some sub-style and use the neigh_modify exclude type command. You can assign it to some sub-style and set the coefficients so that there is effectively no interaction. Or, for hybrid and hybrid/overlay simulations, you can use this form of the pair_coeff command in your input script:

pair_coeff   2 3 none

or this form in the “Pair Coeffs” section of the data file:

3 none

If an assignment to none is made in a simulation with the hybrid/overlay pair style, it wipes out all previous assignments of that atom type pair to sub-styles.

Note that you may need to use an atom_style hybrid command in your input script, if atoms in the simulation will need attributes from several atom styles, due to using multiple pair potentials.

You can use the pair_coeff none setting or the neigh_modify exclude command to exclude certain type pairs from the neighbor list

Since the hybrid and hybrid/overlay styles delegate computation to the individual sub-styles, the suffix versions of the hybrid and hybrid/overlay styles are used to propagate the corresponding suffix to all sub-styles, if those versions exist. Otherwise the non-accelerated version will be used.

Mixing, shift, table, tail correction, restart, rRESPA info:

Any pair potential settings made via the pair_modify command are passed along to all sub-styles of the hybrid potential.

For atom type pairs I,J and I != J, if the sub-style assigned to I,I and J,J is the same, and if the sub-style allows for mixing, then the coefficients for I,J can be mixed. This means you do not have to specify a pair_coeff command for I,J since the I,J type pair will be assigned automatically to the I,I sub-style and its coefficients generated by the mixing rule used by that sub-style. For the hybrid/overlay style, there is an additional requirement that both the I,I and J,J pairs are assigned to a single sub-style. See the “pair_modify” command for details of mixing rules. See the See the doc page for the sub-style to see if allows for mixing.

The hybrid pair styles supports the pair_modify shift, table, and tail options for an I,J pair interaction, if the associated sub-style supports it.

For the hybrid pair styles, the list of sub-styles and their respective settings are written to binary restart files, so a pair_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file. Thus, pair_coeff commands need to be re-specified in the restart input script.

These pair styles support the use of the inner, middle, and outer keywords of the run_style respa command, if their sub-styles do.

Restrictions

none