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Steve Plimpton
2022-08-26 17:05:01 -06:00
parent 5c5441c8cc
commit 2f8075ae77
1 changed files with 6 additions and 5 deletions
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11
doc/src/fix_ave_grid.rst
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@ -77,7 +77,8 @@ grid and use it to either (a) time-average per-atom quantities for the
atoms in each grid cell, or to (b) time-average per-grid quantities
produced by other computes or fixes. This fix operates in either
"per-atom mode" (all input values are per-atom) or in "per-grid mode"
(all input values are per-grid).
(all input values are per-grid). You cannot use both per-atom and
per-grid inputs in the same command.
The grid created by this command is distributed; each processor owns
the grid points that are within its sub-domain. This is in contrast to
@ -295,6 +296,10 @@ every *Nfreq* timesteps when *Nrepeat* samples contribute to the
output. It has 3 possible settings: *all* or *sample* or *none*.
*All* is the default.
In per-grid mode, all the *norm* keyword options are the same. The
output grid value is summed over the grid value in each of the
*Nrepeat* samples and then divided by *Nrepeat*.
In per-atom mode, *norm all* means the output grid value is summed
over all atoms in all *Nrepeat* samples, as is the count of atoms in
each grid cell. The averaged output value for a grid cell on the
@ -327,10 +332,6 @@ and *density/mass* values, the grid cell volume used in the per-sample
sum normalization will be the current grid cell volume at each sampling
step.
In per-grid mode, all the *norm* keyword options operate the same.
The output grid value is summed over the grid value in each of the
*Nrepeat* samples and then divided by *Nrepeat*.
The *ave* keyword is applied to both per-atom and per-grid mode. It
determines how the per-grid values produced once every *Nfreq* steps are
averaged with values produced on previous steps that were multiples of