\(\renewcommand{\AA}{\text{Å}}\)

# compute reduce command

# compute reduce/region command

## Syntax

```
compute ID group-ID style arg mode input1 input2 ... keyword args ...
```

ID, group-ID are documented in compute command

style =

*reduce*or*reduce/region**reduce*arg = none*reduce/region*arg = region-ID region-ID = ID of region to use for choosing atomsmode =

*sum*or*min*or*minabs*or*max*or*maxabs*or*ave*or*sumsq*or*avesq*or*sumabs*or*aveabs*one or more inputs can be listed

input =

*x*or*y*or*z*or*vx*or*vy*or*vz*or*fx*or*fy*or*fz*or c_ID or c_ID[N] or f_ID or f_ID[N] or v_name*x*,*y*,*z*,*vx*,*vy*,*vz*,*fx*,*fy*,*fz*= atom attribute (position, velocity, force component) c_ID = per-atom or local vector calculated by a compute with ID c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID, I can include wildcard (see below) f_ID = per-atom or local vector calculated by a fix with ID f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID, I can include wildcard (see below) v_name = per-atom vector calculated by an atom-style variable with namezero or more keyword/args pairs may be appended

keyword =

*replace*or*inputs**replace*args = vec1 vec2 vec1 = reduced value from this input vector will be replaced vec2 = replace it with vec1[N] where N is index of max/min value from vec2*inputs*arg = peratom or local peratom = all inputs are per-atom quantities (default) local = all input are local quantities

## Examples

```
compute 1 all reduce sum c_force
compute 1 all reduce/region subbox sum c_force
compute 2 all reduce min c_press[2] f_ave v_myKE
compute 2 all reduce min c_press[*] f_ave v_myKE
compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3
```

## Description

Define a calculation that “reduces” one or more vector inputs into
scalar values, one per listed input. For the compute reduce command,
the inputs can be either per-atom or local quantities and must all be
of the same kind (per-atom or local); see discussion of the optional
*inputs* keyword below. The compute reduce/region command can only be
used with per-atom inputs.

Atom attributes are per-atom quantities, computes and fixes can generate either per-atom or local quantities, and atom-style variables generate per-atom quantities. See the variable command and its special functions which can perform the same reduction operations as the compute reduce command on global vectors.

The reduction operation is specified by the *mode* setting. The *sum*
option adds the values in the vector into a global total. The *min*
or *max* options find the minimum or maximum value across all vector
values. The *minabs* or *maxabs* options find the minimum or maximum
value across all absolute vector values. The *ave* setting adds the
vector values into a global total, then divides by the number of
values in the vector. The *sumsq* option sums the square of the
values in the vector into a global total. The *avesq* setting does
the same as *sumsq*, then divides the sum of squares by the number of
values. The last two options can be useful for calculating the
variance of some quantity (e.g., variance = sumsq \(-\) ave\(^2\)). The *sumabs* option sums the absolute values in the
vector into a global total. The *aveabs* setting does the same as
*sumabs*, then divides the sum of absolute values by the number of
values.

Each listed input is operated on independently. For per-atom inputs, the group specified with this command means only atoms within the group contribute to the result. Likewise for per-atom inputs, if the compute reduce/region command is used, the atoms must also currently be within the region. Note that an input that produces per-atom quantities may define its own group which affects the quantities it returns. For example, if a compute is used as an input which generates a per-atom vector, it will generate values of 0.0 for atoms that are not in the group specified for that compute.

Each listed input can be an atom attribute (position, velocity, force component) or can be the result of a compute or fix or the evaluation of an atom-style variable.

Note that for values from a compute or fix, the bracketed index \(I\) can
be specified using a wildcard asterisk with the index to effectively
specify multiple values. This takes the form “*” or “*n” or “m*” or
“m*n”. If \(N\) is the size of the vector (for *mode* = scalar) or the
number of columns in the array (for *mode* = vector), then an asterisk
with no numeric values means all indices from 1 to \(N\). A leading
asterisk means all indices from 1 to n (inclusive). A trailing
asterisk means all indices from m to \(N\) (inclusive). A middle asterisk
means all indices from m to n (inclusive).

Using a wildcard is the same as if the individual columns of the array had been listed one by one. For example, the following two compute reduce commands are equivalent, since the compute stress/atom command creates a per-atom array with six columns:

```
compute myPress all stress/atom NULL
compute 2 all reduce min c_myPress[*]
compute 2 all reduce min c_myPress[1] c_myPress[2] c_myPress[3] &
c_myPress[4] c_myPress[5] c_myPress[6]
```

The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*,
*fy*, and *fz*) are self-explanatory. Note that other atom attributes
can be used as inputs to this fix by using the compute
property/atom command and then specifying an
input value from that compute.

If a value begins with “c_”, a compute ID must follow which has been previously defined in the input script. Valid computes can generate per-atom or local quantities. See the individual compute page for details. If no bracketed integer is appended, the vector calculated by the compute is used. If a bracketed integer is appended, the Ith column of the array calculated by the compute is used. Users can also write code for their own compute styles and add them to LAMMPS. See the discussion above for how \(I\) can be specified with a wildcard asterisk to effectively specify multiple values.

If a value begins with “f_”, a fix ID must follow which has been previously defined in the input script. Valid fixes can generate per-atom or local quantities. See the individual fix page for details. Note that some fixes only produce their values on certain timesteps, which must be compatible with when compute reduce references the values, else an error results. If no bracketed integer is appended, the vector calculated by the fix is used. If a bracketed integer is appended, the Ith column of the array calculated by the fix is used. Users can also write code for their own fix style and add them to LAMMPS. See the discussion above for how \(I\) can be specified with a wildcard asterisk to effectively specify multiple values.

If a value begins with “v_”, a variable name must follow which has been previously defined in the input script. It must be an atom-style variable. Atom-style variables can reference thermodynamic keywords and various per-atom attributes, or invoke other computes, fixes, or variables when they are evaluated, so this is a very general means of generating per-atom quantities to reduce.

If the *replace* keyword is used, two indices *vec1* and *vec2* are
specified, where each index ranges from 1 to the number of input
values. The replace keyword can only be used if the *mode* is *min*
or *max*. It works as follows. A min/max is computed as usual on
the *vec2* input vector. The index \(N\) of that value within
*vec2* is also stored. Then, instead of performing a min/max on the
*vec1* input vector, the stored index is used to select the \(N\)th element of the *vec1* vector.

Thus, for example, if you wish to use this compute to find the bond with maximum stretch, you can do it as follows:

```
compute 1 all property/local batom1 batom2
compute 2 all bond/local dist
compute 3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3
thermo_style custom step temp c_3[1] c_3[2] c_3[3]
```

The first two input values in the compute reduce command are vectors
with the IDs of the 2 atoms in each bond, using the
compute property/local command. The last input
value is bond distance, using the
compute bond/local command. Instead of taking the
max of the two atom ID vectors, which does not yield useful
information in this context, the *replace* keywords will extract the
atom IDs for the two atoms in the bond of maximum stretch. These atom
IDs and the bond stretch will be printed with thermodynamic output.

New in version 21Nov2023.

The *inputs* keyword allows selection of whether all the inputs are
per-atom or local quantities. As noted above, all the inputs must be
the same kind (per-atom or local). Per-atom is the default setting.
If a compute or fix is specified as an input, it must produce per-atom
or local data to match this setting. If it produces both, e.g. for
the compute voronoi/atom command, then
this keyword selects between them.

If a single input is specified this compute produces a global scalar value. If multiple inputs are specified, this compute produces a global vector of values, the length of which is equal to the number of inputs specified.

As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the
value(s) produced by this compute are all “extensive”, meaning their
value scales linearly with the number of atoms involved. If
normalized values are desired, this compute can be accessed by the
thermo_style custom command with
thermo_modify norm yes set as an option. Or it
can be accessed by a variable that divides by the
appropriate atom count.

## Output info

This compute calculates a global scalar if a single input value is specified or a global vector of length \(N\), where \(N\) is the number of inputs, and which can be accessed by indices 1 to \(N\). These values can be used by any command that uses global scalar or vector values from a compute as input. See the Howto output doc page for an overview of LAMMPS output options.

All the scalar or vector values calculated by this compute are
“intensive”, except when the *sum*, *sumabs*, or *sumsq* modes are used on
per-atom or local vectors, in which case the calculated values are
“extensive”.

The scalar or vector values will be in whatever units the quantities being reduced are in.

## Restrictions

As noted above, the compute reduce/region command can only be used with per-atom inputs.

## Default

The default value for the *inputs* keyword is peratom.