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compute sum/atom command

Syntax:

compute ID group-ID sum/atom compute-ID1 compute-ID2 ... 

Examples:

compute 1 all sum/atom atomKE atomEpair atomEbond 

Description:

Define a computation that sums the results of two or more other computes for each atom in a group. This is useful for summing atom properties such as pairwise energy, bond energy, kinetic energy, etc. The resulting values can be accessed by any command that uses per-atom computes, e.g. the dump custom command or fix ave/spatial command or fix ave/atom command.

The result of this compute depends on the results generated by the other computes that it invokes. E.g. if the other computes each generate a scalar value per atom, so will this compute. If the other computes each generate a vector of values per atom, so will this compute. In the latter case, all the other computes must generate vectors of the same size.

Restrictions: none

Related commands: none

Default: none