Syntax:
compute ID group-ID pair/local input1 input2 ...
dist = pairwise distance eng = pairwise energy force = pairwise force fx,fy,fz = components of pairwise force pN = pair style specific quantities for allowed N values
Examples:
compute 1 all pair/local eng compute 1 all pair/local dist eng force compute 1 all pair/local dist eng fx fy fz compute 1 all pair/local dist fx fy fz p1 p2 p3
Description:
Define a computation that calculates properties of individual pairwise interactions. The number of datums generated, aggregated across all processors, equals the number of pairwise interactions in the system.
The local data stored by this command is generated by looping over the pairwise neighbor list. Info about an individual pairwise interaction will only be included if both atoms in the pair are in the specified compute group, and if the current pairwise distance is less than the force cutoff distance for that interaction, as defined by the pair_style and pair_coeff commands.
The output dist is the distance bewteen the pair of atoms.
The output eng is the interaction energy for the pair of atoms.
The output force is the force acting between the pair of atoms, which is positive for a repulsive force and negative for an attractive force. The outputs fx, fy, and fz are the xyz components of force on atom I.
A pair style may define additional pairwise quantities which can be accessed as p1 to pN, where N is defined by the pair style. Most pair styles do not define any additional quantities, so N = 0. An example of ones that do are the granular pair styles which calculate the tangential force between two particles and return its components and magnitude acting on atom I for N = 1,2,3,4. See individual pair styles for detils.
The output dist will be in distance units. The output eng will be in energy units. The outputs force, fx, fy, and fz will be in force units. The output pN will be in whatever units the pair style defines.
Note that as atoms migrate from processor to processor, there will be no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. For example, pair output from the compute property/local command can be combined with data from this command and output by the dump local command in a consistent way.
IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4 interactions within the molecular topology, their pairwise interaction may be turned off, and thus they may not appear in the neighbor list, and will not be part of the local data created by this command. More specifically, this may be true of I,J pairs with a weighting factor of 0.0; pairs with a non-zero weighting factor are included. The weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set by the special_bonds command.
Output info:
This compute calculates a local vector or local array depending on the number of keywords. The length of the vector or number of rows in the array is the number of pairs. If a single keyword is specified, a local vector is produced. If two or more keywords are specified, a local array is produced where the number of columns = the number of keywords. The vector or array can be accessed by any command that uses local values from a compute as input. See this section for an overview of LAMMPS output options.
The output for dist will be in distance units. The output for eng will be in energy units. The output for force will be in force units.
Restrictions: none
Related commands:
dump local, compute property/local
Default: none