compute torque/chunk command — LAMMPS documentation

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# compute torque/chunk command

## Syntax

    compute ID group-ID torque/chunk chunkID

- ID, group-ID are documented in compute command

- torque/chunk = style name of this compute command

- chunkID = ID of compute chunk/atom command

## Examples

    compute 1 fluid torque/chunk molchunk

## Description

Define a computation that calculates the torque on multiple chunks of atoms.

In LAMMPS, chunks are collections of atoms defined by a compute chunk/atom command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a molecule or atoms in a spatial bin. See the compute chunk/atom and Howto chunk doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system.

This compute calculates the three components of the torque vector for eqch chunk, due to the forces on the individual atoms in the chunk around the center-of-mass of the chunk. The calculation includes all effects due to atoms passing through periodic boundaries.

Note that only atoms in the specified group contribute to the calculation. The compute chunk/atom command defines its own group; atoms will have a chunk ID = 0 if they are not in that group, signifying they are not assigned to a chunk, and will thus also not contribute to this calculation. You can specify the “all” group for this command if you simply want to include atoms with non-zero chunk IDs.

Note

The coordinates of an atom contribute to the chunk’s torque in “unwrapped” form, by using the image flags associated with each atom. See the dump custom command for a discussion of “unwrapped” coordinates. See the Atoms section of the read_data command for a discussion of image flags and how they are set for each atom. You can reset the image flags (e.g., to 0) before invoking this compute by using the set image command.

The simplest way to output the results of the compute torque/chunk calculation to a file is to use the fix ave/time command, for example:

    compute cc1 all chunk/atom molecule
    compute myChunk all torque/chunk cc1
    fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector

## Output info

This compute calculates a global array where the number of rows is equal to the number of chunks Nchunk as calculated by the specified compute chunk/atom command. The number of columns is three for the \(x\), \(y\), and \(z\) components of the torque for each chunk. These values can be accessed by any command that uses global array values from a compute as input. See the Howto output doc page for an overview of LAMMPS output options.

The array values are “intensive”. The array values will be in force-distance units.

## Restrictions

> none

## Related commands

variable torque() function

## Default

none