Syntax:
communicate style keyword value ...
group value = group-ID = only communicate atoms in the group cutoff value = Rcut (distance units) = communicate atoms from this far away
Examples:
communicate multi communicate multi group solvent communicate single cutoff 5.0
Description:
This command sets the style of inter-processor communication that occurs each timestep as atom coordinates and other properties are exchanged between neighboring processors and stored as properties of ghost atoms.
The default style is single which means each processor acquires information for ghost atoms that are within a single distance from its sub-domain. The distance is the maximum of the neighbor cutoff for all atom type pairs.
For many systems this is an efficient algorithm, but for systems with widely varying cutoffs for different type pairs, the multi style can be faster. In this case, each atom type is assigned its own distance cutoff for communication purposes, and fewer atoms will be communicated. See the neighbor multi command for a neighbor list construction option that may also be beneficial for simulations of this kind.
The group option will limit communication to atoms in the specified group. This can be useful for models where no ghost atoms are needed for some kinds of particles. All atoms (not just those in the specified group) will still migrate to new processors as they move. The group specified with this option must also be specified via the atom_modify first command.
The cutoff option allows you to set a ghost cutoff distance, which is the distance from the borders of a processor's sub-domain at which ghost atoms are acquired from other processors. By default the ghost cutoff = neighbor cutoff = pairwise force cutoff + neighbor skin. See the neighbor command for more information about the skin distance. If the specified Rcut is greater than the neighbor cutoff, then extra ghost atoms will be acquired. If it is smaller, the ghost cutoff is set to the neighbor cutoff.
These are simulation scenarios in which it may be useful to set a ghost cutoff > neighbor cutoff:
In the first scenario, a pairwise potential may not be defined. Thus the pairwise neighbor cutoff will be 0.0. But ghost atoms are still needed for computing bond, angle, etc interactions between atoms on different processors. The appropriate ghost cutoff depends on the newton bond setting. For newton bond off, the distance needs to be the furthest distance between any two atoms in the bond, angle, etc. E.g. the distance between 1-4 atoms in a dihedral. For newton bond on, the distance between the central atom in the bond, angle, etc and any other atom is sufficient. E.g. the distance between 2-4 atoms in a dihedral.
In the second scenario, a pairwise potential is defined, but its neighbor cutoff is not sufficiently long enough to enable bond, angle, etc terms to be computed. As in the previous scenario, an appropriate ghost cutoff should be set.
In the last scenario, a fix or compute or pairwise potential needs to calculate with ghost atoms beyond the normal pairwise cutoff for some computation it performs (e.g. locate neighbors of ghost atoms in a multibody pair potential). Setting the ghost cutoff appropriately can insure it will find the needed atoms.
Restrictions: none
Related commands:
Default:
The default settings are style = single, group = all, cutoff = 0.0. The cutoff default of 0.0 means that effectively ghost cutoff = neighbor cutoff = pairwise force cutoff + neighbor skin.