forked from lijiext/lammps
172 lines
7.3 KiB
Plaintext
172 lines
7.3 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix ave/time command :h3
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[Syntax:]
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fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID keyword args ... :pre
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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ave/time = style name of this fix command :l
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Nevery = calculate property every this many timesteps :l
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Nrepeat = # of times to repeat the Nevery calculation before averaging :l
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Nfreq = timestep frequency at which the average value is computed :l
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style = {compute} or {fix} :l
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ID = ID of compute or fix that performs the calculation :l
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zero or more keyword/arg pairs may be appended :l
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keyword = {type} or {file} or {ave} :l
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{type} arg = {scalar} or {vector} or {both}
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scalar = single scalar value from fix or compute
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vector = vector of values from fix or compute
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both = both a single value and vector of values from fix or compute
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{file} arg = filename
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filename = name of file to output time averages to
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{ave} args = {one} or {running} or {window M}
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one = output new average value every Nfreq steps
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running = output cummulative average of all previous Nfreq steps
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window M = output average of M most recent Nfreq steps :pre
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:ule
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[Examples:]
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fix 1 all ave/time 100 5 1000 compute myTemp
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fix 1 all ave/time 100 5 1000 compute myTemp ave window 20
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fix 1 all ave/time 1 100 1000 fix indenter value both file temp.indent :pre
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[Description:]
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Calculate one or more instantaneous quantities every few timesteps,
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and average them over a longer timescale. The resulting averages can
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be used by other "output commands"_Section_howto.html#4_15 such as
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"thermo_style custom"_thermo_style.html, and also written to a file.
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This fix can be used to time-average a "compute"_compute.html which
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calculates a global quantity such as a temperature or pressure or a
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"fix"_fix.html which calculates a global quantity. Note that per-atom
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quantities cannot be averaged with this fix; their values can be
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averaged by the "fix ave/spatial"_fix_ave_spatial.html or "fix
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ave/atom"_fix_ave_atom.html commands.
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Since the calculation is performed by the compute or fix which stores
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its own "group" definition, the group specified as part of the fix
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ave/time command is ignored.
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For style {compute} the {ID} specifies a "compute"_compute.html which
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calculates the desired property. The compute must be a "global"
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compute that calculates one or more global properties rather than a
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"per-atom" compute. However, there is a "compute
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sum"_compute_sum.html command which sums per-atom quantities into a
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global scalar or vector which can be accessed by fix ave/time.
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The compute must be previously defined in the input script. Or it can
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be a compute defined by "thermodynamic output"_thermo_style.html or
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other fixes such as "fix nvt"_fix_nvt.html or "fix
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temp/rescale"_fix_temp_rescale.html. Users can write code for their
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own compute styles and "add them to LAMMPS"_Section_modify.html.
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For style {fix} the {ID} specifies a "fix"_fix.html which calculates
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the desired property. The fix must calculate a global scalar or
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vector quantity, which only a few fixes do. See the doc page for
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individual fix commands for details. The fix must be previously
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defined in the input script. Users can write code for their own fix
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styles and "add them to LAMMPS"_Section_modify.html.
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The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
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timesteps the property will be evaluated in order to contribute to the
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average. The final averaged value(s) are computed every {Nfreq}
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timesteps. The average is over {Nrepeat} values, computed in the
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preceeding portion of the simulation every {Nevery} timesteps.
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{Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero
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even if {Nrepeat} is 1.
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For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
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timesteps 90,92,94,96,98,100 will be used to compute the final average
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on timestep 100. Similary for timesteps 190,192,194,196,198,200 on
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timestep 200, etc.
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:line
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Additional optional keywords also affect the operation of this fix.
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The {type} keyword chooses whether the scalar and/or vector quantities
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produced by the compute or fix are used. For a setting of {scalar} a
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single global value is used. For a setting of {vector} N global
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values are used, where N is defined by the compute or fix, e.g. 6
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pressure tensor components. For a setting of {both}, both a scalar
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the vector values are used. When vectors are used, each of the N
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values is averaged independently.
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The {file} keyword allows a filename to be specified. The scalar
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and/or N vector quantities are written to the file in a
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self-explanatory text format.
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The {ave} keyword determines how the scalar and/or vector values
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produced every {Nfreq} steps are averaged with values produced on
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previous steps that were multiples of {Nfreq}, before they are
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accessed by another output command or written to a file.
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If the {ave} setting is {one}, then the values produced on timesteps
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that are multiples of {Nfreq} are independent of each other; they are
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output as-is without further averaging.
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If the {ave} setting is {running}, then the values produced on
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timesteps that are multiples of {Nfreq} are summed and averaged in a
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cummulative sense before being output. Each output value is thus the
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average of the value produced on that timestep with all preceeding
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values. This running average begins when the fix is defined; it can
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only be restarted by deleting the fix via the "unfix"_unfix.html
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command, or re-defining the fix by re-specifying it.
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If the {ave} setting is {window}, then the values produced on
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timesteps that are multiples of {Nfreq} are summed and averaged within
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a moving "window" of time, so that the last M values are used to
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produce the output. E.g. if M = 3 and Nfreq = 1000, then the output
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on step 10000 will be the average of the individual values on steps
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8000,9000,10000. Outputs on early steps will average over less than M
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values if they are not available.
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:line
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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files"_restart.html. None of the "fix_modify"_fix_modify.html options
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are relevant to this fix.
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Depending on the setting of the {type} parameter, this fix computes a
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scalar and/or a vector of quantities which can be accessed by various
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"output commands"_Section_howto.html#4_15. The values should only be
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accessed on timesteps that are multiples of {Nfreq} since that is when
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averaging is performed.
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No parameter of this fix can be used with the {start/stop} keywords of
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the "run"_run.html command. This fix is not invoked during "energy
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minimization"_minimize.html.
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[Restrictions:]
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If the style is {compute} and the specified compute calculates
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pressure, it will cause the force computations performed by LAMMPS
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(pair, bond, angle, etc) to calculate virial terms each Nevery
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timesteps. If this is more frequent than thermodynamic output, this
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adds extra cost to a simulation. However, if a constant pressure
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simulation is being run ("fix npt"_fix_npt.html or "fix
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nph"_fix_nph.html), LAMMPS is already calculating virial terms for the
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pressure every timestep.
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[Related commands:]
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"compute"_compute.html, "fix ave/atom"_fix_ave_atom.html, "fix
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ave/spatial"_fix_ave_spatial.html
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[Default:] none
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The option defaults are type = scalar, no file output, and ave = one.
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