mirror of https://github.com/lammps/lammps.git
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This commit is contained in:
sjplimp
parent
12371d39bd
commit
0e0c16c301
|
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@ -805,7 +805,7 @@ at a specified frequency. A simulation prints one set of
|
|||
thermodynamic output; it may generate zero, or one, or multiple dump
|
||||
files. LAMMPS gives you a variety of ways to determine what
|
||||
quantities are computed and printed when thermodynamic info or dump
|
||||
files are output. There are also three fixes which do their own
|
||||
files are output. There are also three fixes which can do their own
|
||||
output of user-defined quantities: <A HREF = "fix_ave_time.html">fix ave/time</A>
|
||||
for time averaging, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> for spatial
|
||||
averaging, and <A HREF = "fix_print.html">fix print</A>. These are described below.
|
||||
|
|
@ -895,7 +895,8 @@ global quantities like temperature or pressure. The global quantities
|
|||
are calculated by a <A HREF = "compute.html">compute</A> or a <A HREF = "fix.html">fix</A>. The
|
||||
compute or fix must generate global scalar or vector quantities. The
|
||||
time-averaged values generated by <A HREF = "fix_ave_time.html">fix ave/time</A> can
|
||||
be written directly to a file and/or accessed by the <A HREF = "thermo_style.html">thermo_style
|
||||
be written directly to a file and/or accessed by any output command
|
||||
that uses fixes as a source of input, e.g. the <A HREF = "thermo_style.html">thermo_style
|
||||
custom</A> command.
|
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</P>
|
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<P>The <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command enables
|
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|
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@ -907,7 +908,9 @@ Note that if you use the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command
|
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fix ave/spatial, it means you are effectively calculating a time
|
||||
average of a spatial average of a time-averaged per-atom quantity.
|
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The time-averaged values generated by <A HREF = "fix_ave_spatial.html">fix
|
||||
ave/spatial</A> are written directly to a file.
|
||||
ave/spatial</A> can be written directly to a file
|
||||
and/or accessed by any output command that uses fixes as a source of
|
||||
input, e.g. the <A HREF = "thermo_style.html">thermo_style custom</A> command.
|
||||
</P>
|
||||
<P>The <A HREF = "fix_print.html">fix print</A> command can generate a line of output
|
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written to the screen and log file periodically during a running
|
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|
|
|
|||
|
|
@ -798,7 +798,7 @@ at a specified frequency. A simulation prints one set of
|
|||
thermodynamic output; it may generate zero, or one, or multiple dump
|
||||
files. LAMMPS gives you a variety of ways to determine what
|
||||
quantities are computed and printed when thermodynamic info or dump
|
||||
files are output. There are also three fixes which do their own
|
||||
files are output. There are also three fixes which can do their own
|
||||
output of user-defined quantities: "fix ave/time"_fix_ave_time.html
|
||||
for time averaging, "fix ave/spatial"_fix_ave_spatial.html for spatial
|
||||
averaging, and "fix print"_fix_print.html. These are described below.
|
||||
|
|
@ -888,7 +888,8 @@ global quantities like temperature or pressure. The global quantities
|
|||
are calculated by a "compute"_compute.html or a "fix"_fix.html. The
|
||||
compute or fix must generate global scalar or vector quantities. The
|
||||
time-averaged values generated by "fix ave/time"_fix_ave_time.html can
|
||||
be written directly to a file and/or accessed by the "thermo_style
|
||||
be written directly to a file and/or accessed by any output command
|
||||
that uses fixes as a source of input, e.g. the "thermo_style
|
||||
custom"_thermo_style.html command.
|
||||
|
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The "fix ave/spatial"_fix_ave_spatial.html command enables
|
||||
|
|
@ -900,7 +901,9 @@ Note that if you use the "fix ave/atom"_fix_ave_atom.html command with
|
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fix ave/spatial, it means you are effectively calculating a time
|
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average of a spatial average of a time-averaged per-atom quantity.
|
||||
The time-averaged values generated by "fix
|
||||
ave/spatial"_fix_ave_spatial.html are written directly to a file.
|
||||
ave/spatial"_fix_ave_spatial.html can be written directly to a file
|
||||
and/or accessed by any output command that uses fixes as a source of
|
||||
input, e.g. the "thermo_style custom"_thermo_style.html command.
|
||||
|
||||
The "fix print"_fix_print.html command can generate a line of output
|
||||
written to the screen and log file periodically during a running
|
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|
|
|
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@ -23,7 +23,7 @@
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<LI>Nrepeat = # of times to repeat the Nevery calculation before averaging
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<LI>Nfreq = timestep frequency at which the average value is written to file
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<LI>Nfreq = timestep frequency at which the average value is computed
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<LI>dim = <I>x</I> or <I>y</I> or <I>z</I>
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@ -31,7 +31,7 @@
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<LI>delta = thickness of spatial layers in dim (distance units)
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<LI>file = filename to write results to
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<LI>file = filename to write results to (NULL = no file)
|
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|
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<LI>style = <I>density</I> or <I>compute</I> or <I>fix</I>
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|
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@ -41,8 +41,6 @@
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<I>compute</I> arg = compute-ID that stores or calculates per-atom quantities
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<I>fix</I> arg = fix-ID that stores or calculates per-atom quantities
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</PRE>
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<PRE>
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</PRE>
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<LI>zero or more keyword/value pairs may be appended
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|
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<PRE>keyword = <I>norm</I> or <I>units</I>
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|
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@ -61,11 +59,15 @@ fix 1 flow ave/spatial 100 5 1000 y 0.0 2.5 dens.profile density mass
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</P>
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<P>Calculate one or more instantaneous per-atom quantities every few
|
||||
timesteps, average them by layer in a chosen dimension and over a
|
||||
longer timescale, and print the results to a file. This can be used
|
||||
to spatially average per-atom properties (velocity, force) or per-atom
|
||||
quantities calculated by a <A HREF = "compute.html">compute</A> (energy, stress) or
|
||||
by another fix (see the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command) or
|
||||
by a variable via an equation you define (see the <A HREF = "compute_variable_atom.html">compute
|
||||
longer timescale. The resulting averages can be written to a file
|
||||
and/or used by other <A HREF = "Section_howto.html#4_15">output commands</A> such as
|
||||
<A HREF = "thermo_style.html">thermo_style custom</A>.
|
||||
</P>
|
||||
<P>This fix can be used to spatially average per-atom properties
|
||||
(velocity, force) or per-atom quantities calculated by a
|
||||
<A HREF = "compute.html">compute</A> (energy, stress) or by another fix (see the
|
||||
<A HREF = "fix_ave_atom.html">fix ave/atom</A> command) or by a variable via an
|
||||
equation you define (see the <A HREF = "compute_variable_atom.html">compute
|
||||
variable/atom</A> command).
|
||||
</P>
|
||||
<P>The <I>density</I> styles means to simply count the number of atoms in each
|
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|
|
@ -153,8 +155,8 @@ computed every <I>Nfreq</I> timesteps. The average is over <I>Nrepeat</I>
|
|||
values, computed in the preceeding portion of the simulation every
|
||||
<I>Nevery</I> timesteps. Thus if Nevery=2, Nrepeat=6, and Nfreq=100, then
|
||||
values on timesteps 90,92,94,96,98,100 will be used to compute the
|
||||
final average written to the file on timestep 100. Similary for
|
||||
timesteps 190,192,194,196,198,200 on timestep 200, etc.
|
||||
final average on timestep 100. Similary for timesteps
|
||||
190,192,194,196,198,200 on timestep 200, etc.
|
||||
</P>
|
||||
<P>The <I>norm</I> keyword also affects how time-averaging is done. For an
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<I>all</I> setting, a layer quantity is summed over all atoms in all
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|
|
@ -168,15 +170,15 @@ computed, i.e. Sample-quantity / Sample-count. The printed value for
|
|||
the layer is the average of the M "average sample values", where M =
|
||||
Nfreq/Nevery. In other words it is an average of an average.
|
||||
</P>
|
||||
<P>Each time info is written to the file, it is in the following format.
|
||||
A line with the timestep and number of layers is written. Then one
|
||||
line per layer is written, containing the layer ID (1-N), the
|
||||
coordinate of the center of the layer, the number of atoms in the
|
||||
layer, and one or more calculated values. The number of atoms and the
|
||||
value(s) are average quantities. If the value of the <I>units</I> keyword
|
||||
is <I>box</I> or <I>lattice</I>, the "coord" is printed in box units. If the
|
||||
value of the <I>units</I> keyword is <I>reduced</I>, the "coord" is printed in
|
||||
reduced units (0-1).
|
||||
<P>If file output is specified, each time info is written to the file, it
|
||||
is in the following format. A line with the timestep and number of
|
||||
layers is written. Then one line per layer is written, containing the
|
||||
layer ID (1-N), the coordinate of the center of the layer, the number
|
||||
of atoms in the layer, and one or more calculated values. The number
|
||||
of atoms and the value(s) are average quantities. If the value of the
|
||||
<I>units</I> keyword is <I>box</I> or <I>lattice</I>, the "coord" is printed in box
|
||||
units. If the value of the <I>units</I> keyword is <I>reduced</I>, the "coord"
|
||||
is printed in reduced units (0-1).
|
||||
</P>
|
||||
<P>If the <I>density</I> keyword is used, or the <I>compute</I> or <I>fix</I> keyword
|
||||
with a compute/fix that calculates a single quantity per atom, then a
|
||||
|
|
@ -197,11 +199,22 @@ fix ave/spatial, it can slow down a simulation.
|
|||
</P>
|
||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
||||
are relevant to this fix. No global scalar or vector or per-atom
|
||||
quantities are stored by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. No parameter of this fix can be
|
||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||
are relevant to this fix.
|
||||
</P>
|
||||
<P>This fix computes a vector of quantities which can be accessed by
|
||||
various <A HREF = "Section_howto.html#4_15">output commands</A>. The values should
|
||||
only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
|
||||
is when averaging is complete. The vector is of length N =
|
||||
nlayers*nvalues where nvalues is the number of per-atom quantities
|
||||
produced by the compute or fix that fix ave/spatial accesses. Nvalues
|
||||
= 1 if the style is <I>density</I>. If nvalues > 1 and vector value N is
|
||||
accessed by another output command, then the average quantity for the
|
||||
Ith layer and Jth value in that layer is accessed, where I = N /
|
||||
nvalues + 1 and J = N % nvalues + 1.
|
||||
</P>
|
||||
<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
|
||||
the <A HREF = "run.html">run</A> command. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
minimization</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -16,25 +16,21 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l
|
|||
ave/spatial = style name of this fix command :l
|
||||
Nevery = calculate property every this many timesteps :l
|
||||
Nrepeat = # of times to repeat the Nevery calculation before averaging :l
|
||||
Nfreq = timestep frequency at which the average value is written to file :l
|
||||
Nfreq = timestep frequency at which the average value is computed :l
|
||||
dim = {x} or {y} or {z} :l
|
||||
origin = {lower} or {center} or {upper} or coordinate value (distance units) :l
|
||||
delta = thickness of spatial layers in dim (distance units) :l
|
||||
file = filename to write results to :l
|
||||
file = filename to write results to (NULL = no file) :l
|
||||
style = {density} or {compute} or {fix} :l
|
||||
{density} arg = {mass} or {number}
|
||||
{mass} = compute mass density
|
||||
{number} = compute number density
|
||||
{compute} arg = compute-ID that stores or calculates per-atom quantities
|
||||
{fix} arg = fix-ID that stores or calculates per-atom quantities :pre
|
||||
|
||||
:pre
|
||||
|
||||
zero or more keyword/value pairs may be appended :l
|
||||
keyword = {norm} or {units}
|
||||
{norm} value = {all} or {sample}
|
||||
{units} value = {box} or {lattice} or {reduced} :pre
|
||||
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
|
@ -47,11 +43,15 @@ fix 1 flow ave/spatial 100 5 1000 y 0.0 2.5 dens.profile density mass :pre
|
|||
|
||||
Calculate one or more instantaneous per-atom quantities every few
|
||||
timesteps, average them by layer in a chosen dimension and over a
|
||||
longer timescale, and print the results to a file. This can be used
|
||||
to spatially average per-atom properties (velocity, force) or per-atom
|
||||
quantities calculated by a "compute"_compute.html (energy, stress) or
|
||||
by another fix (see the "fix ave/atom"_fix_ave_atom.html command) or
|
||||
by a variable via an equation you define (see the "compute
|
||||
longer timescale. The resulting averages can be written to a file
|
||||
and/or used by other "output commands"_Section_howto.html#4_15 such as
|
||||
"thermo_style custom"_thermo_style.html.
|
||||
|
||||
This fix can be used to spatially average per-atom properties
|
||||
(velocity, force) or per-atom quantities calculated by a
|
||||
"compute"_compute.html (energy, stress) or by another fix (see the
|
||||
"fix ave/atom"_fix_ave_atom.html command) or by a variable via an
|
||||
equation you define (see the "compute
|
||||
variable/atom"_compute_variable_atom.html command).
|
||||
|
||||
The {density} styles means to simply count the number of atoms in each
|
||||
|
|
@ -139,8 +139,8 @@ computed every {Nfreq} timesteps. The average is over {Nrepeat}
|
|||
values, computed in the preceeding portion of the simulation every
|
||||
{Nevery} timesteps. Thus if Nevery=2, Nrepeat=6, and Nfreq=100, then
|
||||
values on timesteps 90,92,94,96,98,100 will be used to compute the
|
||||
final average written to the file on timestep 100. Similary for
|
||||
timesteps 190,192,194,196,198,200 on timestep 200, etc.
|
||||
final average on timestep 100. Similary for timesteps
|
||||
190,192,194,196,198,200 on timestep 200, etc.
|
||||
|
||||
The {norm} keyword also affects how time-averaging is done. For an
|
||||
{all} setting, a layer quantity is summed over all atoms in all
|
||||
|
|
@ -154,15 +154,15 @@ computed, i.e. Sample-quantity / Sample-count. The printed value for
|
|||
the layer is the average of the M "average sample values", where M =
|
||||
Nfreq/Nevery. In other words it is an average of an average.
|
||||
|
||||
Each time info is written to the file, it is in the following format.
|
||||
A line with the timestep and number of layers is written. Then one
|
||||
line per layer is written, containing the layer ID (1-N), the
|
||||
coordinate of the center of the layer, the number of atoms in the
|
||||
layer, and one or more calculated values. The number of atoms and the
|
||||
value(s) are average quantities. If the value of the {units} keyword
|
||||
is {box} or {lattice}, the "coord" is printed in box units. If the
|
||||
value of the {units} keyword is {reduced}, the "coord" is printed in
|
||||
reduced units (0-1).
|
||||
If file output is specified, each time info is written to the file, it
|
||||
is in the following format. A line with the timestep and number of
|
||||
layers is written. Then one line per layer is written, containing the
|
||||
layer ID (1-N), the coordinate of the center of the layer, the number
|
||||
of atoms in the layer, and one or more calculated values. The number
|
||||
of atoms and the value(s) are average quantities. If the value of the
|
||||
{units} keyword is {box} or {lattice}, the "coord" is printed in box
|
||||
units. If the value of the {units} keyword is {reduced}, the "coord"
|
||||
is printed in reduced units (0-1).
|
||||
|
||||
If the {density} keyword is used, or the {compute} or {fix} keyword
|
||||
with a compute/fix that calculates a single quantity per atom, then a
|
||||
|
|
@ -183,11 +183,22 @@ fix ave/spatial, it can slow down a simulation.
|
|||
|
||||
No information about this fix is written to "binary restart
|
||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||
are relevant to this fix. No global scalar or vector or per-atom
|
||||
quantities are stored by this fix for access by various "output
|
||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
||||
used with the {start/stop} keywords of the "run"_run.html command.
|
||||
This fix is not invoked during "energy minimization"_minimize.html.
|
||||
are relevant to this fix.
|
||||
|
||||
This fix computes a vector of quantities which can be accessed by
|
||||
various "output commands"_Section_howto.html#4_15. The values should
|
||||
only be accessed on timesteps that are multiples of {Nfreq} since that
|
||||
is when averaging is complete. The vector is of length N =
|
||||
nlayers*nvalues where nvalues is the number of per-atom quantities
|
||||
produced by the compute or fix that fix ave/spatial accesses. Nvalues
|
||||
= 1 if the style is {density}. If nvalues > 1 and vector value N is
|
||||
accessed by another output command, then the average quantity for the
|
||||
Ith layer and Jth value in that layer is accessed, where I = N /
|
||||
nvalues + 1 and J = N % nvalues + 1.
|
||||
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command. This fix is not invoked during "energy
|
||||
minimization"_minimize.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
|
|
|
|||
|
|
@ -13,16 +13,16 @@
|
|||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID flag file
|
||||
<PRE>fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID type file
|
||||
</PRE>
|
||||
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
|
||||
<LI>ave/time = style name of this fix command
|
||||
<LI>Nevery = calculate property every this many timesteps
|
||||
<LI>Nrepeat = # of times to repeat the Nevery calculation before averaging
|
||||
<LI>Nfreq = timestep frequency at which the average value is written to file
|
||||
<LI>Nfreq = timestep frequency at which the average value is computed
|
||||
<LI>style = <I>compute</I> or <I>fix</I>
|
||||
<LI>ID = ID of compute or fix that performs the calculation
|
||||
<LI>flag = 0 for scalar quantity, 1 for vector quantity, 2 for both
|
||||
<LI>type = 0 for scalar quantity, 1 for vector quantity, 2 for both
|
||||
<LI>file = filename to write results to (NULL = no file)
|
||||
</UL>
|
||||
<P><B>Examples:</B>
|
||||
|
|
@ -68,15 +68,16 @@ computed every <I>Nfreq</I> timesteps. The average is over <I>Nrepeat</I>
|
|||
values, computed in the preceeding portion of the simulation every
|
||||
<I>Nevery</I> timesteps. Thus if Nevery=2, Nrepeat=6, and Nfreq=100, then
|
||||
values on timesteps 90,92,94,96,98,100 will be used to compute the
|
||||
final average written to the file on timestep 100. Similary for
|
||||
timesteps 190,192,194,196,198,200 on timestep 200, etc.
|
||||
final average on timestep 100. Similary for timesteps
|
||||
190,192,194,196,198,200 on timestep 200, etc.
|
||||
</P>
|
||||
<P>The <I>flag</I> argument chooses whether the scalar and/or vector
|
||||
<P>The <I>type</I> argument chooses whether the scalar and/or vector
|
||||
calculation of the compute or fix is invoked. The former computes a
|
||||
single global value. The latter computes N global values, where N is
|
||||
defined by the compute or fix, e.g. 6 pressure tensor components. In
|
||||
the vector case, each of the N values is averaged independently and N
|
||||
values are written to the file at each output.
|
||||
the vector case, each of the N values is averaged independently. If
|
||||
file output is specified, all N values are written to the file at each
|
||||
output.
|
||||
</P>
|
||||
<P>Since the calculation is performed by the compute or fix which stores
|
||||
its own "group" definition, the group specified for with the fix
|
||||
|
|
@ -94,11 +95,17 @@ calculating virial terms for the pressure every timestep.
|
|||
</P>
|
||||
<P>No information about this fix is written to <A HREF = "restart.html">binary restart
|
||||
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
|
||||
are relevant to this fix. No global scalar or vector or per-atom
|
||||
quantities are stored by this fix for access by various <A HREF = "Section_howto.html#4_15">output
|
||||
commands</A>. No parameter of this fix can be
|
||||
used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
|
||||
This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
|
||||
are relevant to this fix.
|
||||
</P>
|
||||
<P>Depending on the setting of the <I>type</I> parameter, this fix computes a
|
||||
scalar and/or a vector of quantities which can be accessed by various
|
||||
<A HREF = "Section_howto.html#4_15">output commands</A>. The values should only be
|
||||
accessed on timesteps that are multiples of <I>Nfreq</I> since that is when
|
||||
averaging is complete.
|
||||
</P>
|
||||
<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
|
||||
the <A HREF = "run.html">run</A> command. This fix is not invoked during <A HREF = "minimize.html">energy
|
||||
minimization</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> none
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -10,16 +10,16 @@ fix ave/time command :h3
|
|||
|
||||
[Syntax:]
|
||||
|
||||
fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID flag file :pre
|
||||
fix ID group-ID ave/time Nevery Nrepeat Nfreq style ID type file :pre
|
||||
|
||||
ID, group-ID are documented in "fix"_fix.html command
|
||||
ave/time = style name of this fix command
|
||||
Nevery = calculate property every this many timesteps
|
||||
Nrepeat = # of times to repeat the Nevery calculation before averaging
|
||||
Nfreq = timestep frequency at which the average value is written to file
|
||||
Nfreq = timestep frequency at which the average value is computed
|
||||
style = {compute} or {fix}
|
||||
ID = ID of compute or fix that performs the calculation
|
||||
flag = 0 for scalar quantity, 1 for vector quantity, 2 for both
|
||||
type = 0 for scalar quantity, 1 for vector quantity, 2 for both
|
||||
file = filename to write results to (NULL = no file) :ul
|
||||
|
||||
[Examples:]
|
||||
|
|
@ -65,15 +65,16 @@ computed every {Nfreq} timesteps. The average is over {Nrepeat}
|
|||
values, computed in the preceeding portion of the simulation every
|
||||
{Nevery} timesteps. Thus if Nevery=2, Nrepeat=6, and Nfreq=100, then
|
||||
values on timesteps 90,92,94,96,98,100 will be used to compute the
|
||||
final average written to the file on timestep 100. Similary for
|
||||
timesteps 190,192,194,196,198,200 on timestep 200, etc.
|
||||
final average on timestep 100. Similary for timesteps
|
||||
190,192,194,196,198,200 on timestep 200, etc.
|
||||
|
||||
The {flag} argument chooses whether the scalar and/or vector
|
||||
The {type} argument chooses whether the scalar and/or vector
|
||||
calculation of the compute or fix is invoked. The former computes a
|
||||
single global value. The latter computes N global values, where N is
|
||||
defined by the compute or fix, e.g. 6 pressure tensor components. In
|
||||
the vector case, each of the N values is averaged independently and N
|
||||
values are written to the file at each output.
|
||||
the vector case, each of the N values is averaged independently. If
|
||||
file output is specified, all N values are written to the file at each
|
||||
output.
|
||||
|
||||
Since the calculation is performed by the compute or fix which stores
|
||||
its own "group" definition, the group specified for with the fix
|
||||
|
|
@ -91,11 +92,17 @@ calculating virial terms for the pressure every timestep.
|
|||
|
||||
No information about this fix is written to "binary restart
|
||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||
are relevant to this fix. No global scalar or vector or per-atom
|
||||
quantities are stored by this fix for access by various "output
|
||||
commands"_Section_howto.html#4_15. No parameter of this fix can be
|
||||
used with the {start/stop} keywords of the "run"_run.html command.
|
||||
This fix is not invoked during "energy minimization"_minimize.html.
|
||||
are relevant to this fix.
|
||||
|
||||
Depending on the setting of the {type} parameter, this fix computes a
|
||||
scalar and/or a vector of quantities which can be accessed by various
|
||||
"output commands"_Section_howto.html#4_15. The values should only be
|
||||
accessed on timesteps that are multiples of {Nfreq} since that is when
|
||||
averaging is complete.
|
||||
|
||||
No parameter of this fix can be used with the {start/stop} keywords of
|
||||
the "run"_run.html command. This fix is not invoked during "energy
|
||||
minimization"_minimize.html.
|
||||
|
||||
[Restrictions:] none
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue