git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15450 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -38,9 +38,13 @@ subtracted to a group of atoms.
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The compute takes three arguments which are IDs of other
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"computes"_compute.html. One calculates per-atom kinetic energy
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({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
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third calcualtes per-atom stress ({stress-ID}). These should be
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defined for the same group used by compute heat/flux, though LAMMPS
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does not check for this.
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third calcualtes per-atom stress ({stress-ID}).
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NOTE: These other computes should provide values for all the atoms in
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the group this compute specifies. That means the other computes could
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use the same group as this compute, or they can just use group "all"
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(or any group whose atoms are superset of the atoms in this compute's
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group). LAMMPS does not check for this.
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The Green-Kubo formulas relate the ensemble average of the
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auto-correlation of the heat flux J to the thermal conductivity kappa:
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@ -197,7 +197,7 @@ three variables which will store the x, y, or z coordinates of an atom
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(one variable per coordinate). If used, these other variables must be
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"internal-style variables"_variable.html defined in the input script;
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their initial numeric value can be anything. They must be
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internal-style variables, because this command updates their values
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internal-style variables, because this command resets their values
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directly. The {set} keyword is used to identify the names of these
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other variables, one variable for the x-coordinate of a created atom,
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one for y, and one for z.
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@ -205,9 +205,7 @@ one for y, and one for z.
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When an atom is created, its x,y,z coordinates become the values for
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any {set} variable that is defined. The {var} variable is then
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evaluated. If the returned value is 0.0, the atom is not created. If
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it is non-zero, the atom is created. After all atoms are created, the
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formulas defined for all of the {set} variables are restored to their
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original strings.
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it is non-zero, the atom is created.
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As an example, these commands can be used in a 2d simulation, to
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create a sinusoidal surface. Note that the surface is "rough" due to
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@ -122,7 +122,7 @@ per-atom values from a file rather than from a formula. Variables of
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style {python} can be hooked to Python functions using code you
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provide, so that the variable gets its value from the evaluation of
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the Python code. Variables of style {internal} are used by a few
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commands in LAMMPS which set their value directly.
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commands which set their value directly.
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NOTE: As discussed in "Section 3.2"_Section_commands.html#cmd_2 of the
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manual, an input script can use "immediate" variables, specified as
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@ -143,27 +143,26 @@ evaluation of the string. Note that the same string can generate
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different values when it is evaluated at different times during a
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simulation.
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NOTE: When the input script line is encountered that defines a
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variable of style {equal} or {vector} or {atom} or {python} that
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contains a formula or Python code, the formula is NOT immediately
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evaluated. It will be evaluated every time when the variable is
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[used] instead. If you simply want to evaluate a formula in place you
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can use as so-called. See the section below about "Immediate
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Evaluation of Variables" for more details on the topic. This is also
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true of a {format} style variable since it evaluates another variable
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when it is invoked.
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NOTE: When an input script line is encountered that defines a variable
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of style {equal} or {vector} or {atom} or {python} that contains a
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formula or Python code, the formula is NOT immediately evaluated. It
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will be evaluated every time when the variable is [used] instead. If
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you simply want to evaluate a formula in place you can use as
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so-called. See the section below about "Immediate Evaluation of
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Variables" for more details on the topic. This is also true of a
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{format} style variable since it evaluates another variable when it is
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invoked.
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NOTE: Variables of style {equal} and {vector} and {atom} can be used
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as inputs to various other LAMMPS commands which evaluate their
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formulas as needed, e.g. at different timesteps during a
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"run"_run.html.
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Variables of style {equal} and {vector} and {atom} can be used as
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inputs to various other commands which evaluate their formulas as
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needed, e.g. at different timesteps during a "run"_run.html.
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Variables of style {internal} can be used in place of an equal-style
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variable, except by commands that set the value in the internal-style
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variable. Thus any command that states it can use an equal-style
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variable as an argument, can also use an internal-style variable.
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This means that when the LAMMPS command evaluates the variable, it
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will use the value set (internally) by another LAMMPS command.
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variable, except by commands that set the value stored by the
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internal-style variable. Thus any command that states it can use an
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equal-style variable as an argument, can also use an internal-style
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variable. This means that when the command evaluates the variable, it
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will use the value set (internally) by another command.
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Variables of style {python} can be used in place of an equal-style
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variable so long as the associated Python function, as defined by the
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@ -184,7 +183,7 @@ will override a corresponding index variable setting in the input
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script.
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There are two exceptions to this rule. First, variables of style
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{string}, {getenv}, {equal}, {vector}, {atom}, {internal}, and
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{string}, {getenv}, {internal}, {equal}, {vector}, {atom}, and
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{python} ARE redefined each time the command is encountered. This
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allows these style of variables to be redefined multiple times in an
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input script. In a loop, this means the formula associated with an
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