compute angle/local command

Syntax

compute ID group-ID angle/local value1 value2 ...

  • ID, group-ID are documented in compute command

  • angle/local = style name of this compute command

  • one or more values may be appended

  • value = theta or eng

    theta = tabulate angles
eng = tabulate angle energies

Examples

compute 1 all angle/local theta
compute 1 all angle/local eng theta

Description

Define a computation that calculates properties of individual angle interactions. The number of datums generated, aggregated across all processors, equals the number of angles in the system, modified by the group parameter as explained below.

The value theta is the angle for the 3 atoms in the interaction.

The value eng is the interaction energy for the angle.

The local data stored by this command is generated by looping over all the atoms owned on a processor and their angles. An angle will only be included if all 3 atoms in the angle are in the specified compute group. Any angles that have been broken (see the angle_style command) by setting their angle type to 0 are not included. Angles that have been turned off (see the fix shake or delete_bonds commands) by setting their angle type negative are written into the file, but their energy will be 0.0.

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, angle 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.

Here is an example of how to do this:

compute 1 all property/local atype aatom1 aatom2 aatom3
compute 2 all angle/local theta eng
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4] c_2[1] c_2[2]

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 angles. 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 theta will be in degrees. The output for eng will be in energy units.

Restrictions

none