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@ -579,12 +579,13 @@ the input script is read. "Name" is the variable name which can be a
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single character (referenced as $x in the input script) or a full
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string (referenced as ${abc}). The value can be any string. Using
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this command-line option is equivalent to putting the line "variable
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name index value" at the beginning of the input script. Defining a
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variable as a command-line argument overrides any setting for the same
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variable in the input script, since variables cannot be re-defined.
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See the <A HREF = "variable.html">variable</A> command for more info on defining
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variables and <A HREF = "Section_commands.html#3_2">this section</A> for more info
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on using variables in input scripts.
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name index value" at the beginning of the input script. Defining an
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index variable as a command-line argument overrides any setting for
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the same index variable in the input script, since index variables
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cannot be re-defined. See the <A HREF = "variable.html">variable</A> command for
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more info on defining index and other kinds of variables and <A HREF = "Section_commands.html#3_2">this
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section</A> for more info on using variables in
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input scripts.
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</P>
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<HR>
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@ -572,12 +572,13 @@ the input script is read. "Name" is the variable name which can be a
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single character (referenced as $x in the input script) or a full
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string (referenced as $\{abc\}). The value can be any string. Using
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this command-line option is equivalent to putting the line "variable
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name index value" at the beginning of the input script. Defining a
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variable as a command-line argument overrides any setting for the same
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variable in the input script, since variables cannot be re-defined.
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See the "variable"_variable.html command for more info on defining
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variables and "this section"_Section_commands.html#3_2 for more info
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on using variables in input scripts.
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name index value" at the beginning of the input script. Defining an
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index variable as a command-line argument overrides any setting for
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the same index variable in the input script, since index variables
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cannot be re-defined. See the "variable"_variable.html command for
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more info on defining index and other kinds of variables and "this
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section"_Section_commands.html#3_2 for more info on using variables in
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input scripts.
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:line
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@ -40,7 +40,7 @@
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vx[], vy[], vz[], fx[], fy[], fz[]
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compute references = c_ID, c_ID[2], c_ID[N], c_ID[N][2], c_ID[], c_ID[][2]
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fix references = f_ID, f_ID[2], f_ID[N], f_ID[N][2], f_ID[], f_ID[][2]
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other variables = v_abc, v_abc[N], v_abc[]
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variable references = v_abc, v_abc[N], v_abc[]
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</PRE>
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</UL>
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@ -97,15 +97,14 @@ script (with 2 exceptions, read further). This is to allow an input
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script to be processed multiple times without resetting the variables;
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see the <A HREF = "jump.html">jump</A> or <A HREF = "include.html">include</A> commands. It also
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means that using the <A HREF = "Section_start.html#2_6">command-line switch</A> -var
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will override a corresponding variable setting in the input script.
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will override a corresponding index variable setting in the input
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script.
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</P>
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<P>There are two exceptions to this rule. First, variables of style
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<I>equal</I> and <I>atom</I> ARE redefined each time the command is encountered.
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This allows them to be reset, when their formulas contain a
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substitution for another variable, e.g. $x. This can be useful in a
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loop. This also means an <I>equal</I>-style variable will re-define a
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command-line switch -var setting, so an <I>index</I>-style variable should
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be used for such settings instead, as in bench/in.lj.
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loop.
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</P>
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<P>Second, as described below, if a variable is iterated on to the end of
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its list of strings via the <A HREF = "next.html">next</A> command, it is removed
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@ -298,13 +297,13 @@ compute. N is a global atom ID (positive integer).
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</TD></TR></TABLE></DIV>
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<P>Fix references access one or more quantities calculated by a
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<A HREF = "fix.html">fix</A>. The ID in the reference should be replaced by
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the actual ID of the fix defined elsewhere in the input script.
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See the doc pages for individual computes to see which ones calculate
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global versus per-atom quantities. If the compute reference contains
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empty brackets, then per-atom values calculated by the compute are
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accessed. Otherwise a single value (global or per-atom) calculated by
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the compute is accessed.
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<A HREF = "fix.html">fix</A>. The ID in the reference should be replaced by the
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actual ID of the fix defined elsewhere in the input script. See the
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doc pages for individual computes to see which ones calculate global
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versus per-atom quantities. If the fix reference contains empty
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brackets, then per-atom values calculated by the fix are accessed.
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Otherwise a single value (global or per-atom) calculated by the
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fix is accessed.
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</P>
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<P>Note that some fixes only generate quantities on certain timesteps.
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If a variable attempts to access the fix on non-allowed timesteps, an
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@ -338,27 +337,30 @@ print $a
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</PRE>
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<P>then LAMMPS will run for a while when the print statement is invoked!
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</P>
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<P>Another way to reference a variable in a formula is using the $x form
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instead of v_x. There is a subtle difference between the two
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references that has to do with when the evaluation of the included
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variable is done.
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<HR>
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<P>It is useful to understand the distinction between referencing a
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variable in a formula using the $x form instead of v_x. There is a
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subtle difference between the two references that has to do with when
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the evaluation of the included variable is done.
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</P>
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<P>Using a $x, the value of the include variable is substituted for
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immediately when the line is read from the input script, just as it
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would be in other input script command. This could be the desired
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behavior if a static value is desired. Or it could be the desired
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behavior for an equal-style variable if the variable command appears
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in a loop (see the <A HREF = "jump.html">jump</A> and <A HREF = "next.html">next</A> commands),
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since the substitution will be performed anew each time thru the loop
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as the command is re-read. Note that if the variable formula is
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enclosed in double quotes, this prevents variable substitution and
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thus an error will be generated when the variable formula is
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evaluated.
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<P>Referencing the variable as $x, the value of the include variable is
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substituted for immediately when the line is read from the input
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script, just as it would be in other input script command.
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</P>
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<P>Using a v_x, the value of the included variable will not be accessed
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until the variable formula is evaluated. Thus the value may change
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each time the evaluation is performed. This may also be desired
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behavior.
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<P>This could be the desired behavior if a static value is desired. Or
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it could be the desired behavior for an equal-style variable if the
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variable command appears in a loop (see the <A HREF = "jump.html">jump</A> and
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<A HREF = "next.html">next</A> commands), since the substitution will be performed
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anew each time thru the loop as the command is re-read. Note that if
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the variable formula is enclosed in double quotes, this prevents
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variable substitution and thus an error will be generated when the
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variable formula is evaluated.
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</P>
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<P>Referencing the variable as v_x, the value of the included variable
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will not be accessed until the variable formula is evaluated. Thus
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the value may change each time the evaluation is performed. This may
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also be desired behavior.
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</P>
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<P>As an example, if the current simulation box volume is 1000.0, then
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these lines:
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@ -35,7 +35,7 @@ style = {index} or {loop} or {world} or {universe} or {uloop} or {equal} or {ato
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vx\[\], vy\[\], vz\[\], fx\[\], fy\[\], fz\[\]
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compute references = c_ID, c_ID\[2\], c_ID\[N\], c_ID\[N\]\[2\], c_ID\[\], c_ID\[\]\[2\]
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fix references = f_ID, f_ID\[2\], f_ID\[N\], f_ID\[N\]\[2\], f_ID\[\], f_ID\[\]\[2\]
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other variables = v_abc, v_abc\[N\], v_abc\[\] :pre
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variable references = v_abc, v_abc\[N\], v_abc\[\] :pre
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:ule
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[Examples:]
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@ -91,15 +91,14 @@ script (with 2 exceptions, read further). This is to allow an input
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script to be processed multiple times without resetting the variables;
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see the "jump"_jump.html or "include"_include.html commands. It also
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means that using the "command-line switch"_Section_start.html#2_6 -var
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will override a corresponding variable setting in the input script.
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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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{equal} and {atom} ARE redefined each time the command is encountered.
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This allows them to be reset, when their formulas contain a
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substitution for another variable, e.g. $x. This can be useful in a
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loop. This also means an {equal}-style variable will re-define a
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command-line switch -var setting, so an {index}-style variable should
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be used for such settings instead, as in bench/in.lj.
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loop.
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Second, as described below, if a variable is iterated on to the end of
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its list of strings via the "next"_next.html command, it is removed
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@ -291,13 +290,13 @@ c_ID\[\]: per-atom scalar from a per-atom compute
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c_ID\[\]\[M\]: per-atom vector component from a per-atom compute :tb(s=:)
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Fix references access one or more quantities calculated by a
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"fix"_fix.html. The ID in the reference should be replaced by
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the actual ID of the fix defined elsewhere in the input script.
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See the doc pages for individual computes to see which ones calculate
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global versus per-atom quantities. If the compute reference contains
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empty brackets, then per-atom values calculated by the compute are
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accessed. Otherwise a single value (global or per-atom) calculated by
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the compute is accessed.
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"fix"_fix.html. The ID in the reference should be replaced by the
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actual ID of the fix defined elsewhere in the input script. See the
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doc pages for individual computes to see which ones calculate global
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versus per-atom quantities. If the fix reference contains empty
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brackets, then per-atom values calculated by the fix are accessed.
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Otherwise a single value (global or per-atom) calculated by the
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fix is accessed.
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Note that some fixes only generate quantities on certain timesteps.
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If a variable attempts to access the fix on non-allowed timesteps, an
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@ -329,27 +328,30 @@ print $a :pre
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then LAMMPS will run for a while when the print statement is invoked!
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Another way to reference a variable in a formula is using the $x form
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instead of v_x. There is a subtle difference between the two
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references that has to do with when the evaluation of the included
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variable is done.
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:line
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Using a $x, the value of the include variable is substituted for
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immediately when the line is read from the input script, just as it
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would be in other input script command. This could be the desired
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behavior if a static value is desired. Or it could be the desired
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behavior for an equal-style variable if the variable command appears
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in a loop (see the "jump"_jump.html and "next"_next.html commands),
|
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since the substitution will be performed anew each time thru the loop
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as the command is re-read. Note that if the variable formula is
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enclosed in double quotes, this prevents variable substitution and
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thus an error will be generated when the variable formula is
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evaluated.
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It is useful to understand the distinction between referencing a
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variable in a formula using the $x form instead of v_x. There is a
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subtle difference between the two references that has to do with when
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the evaluation of the included variable is done.
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Using a v_x, the value of the included variable will not be accessed
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until the variable formula is evaluated. Thus the value may change
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each time the evaluation is performed. This may also be desired
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behavior.
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Referencing the variable as $x, the value of the include variable is
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substituted for immediately when the line is read from the input
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script, just as it would be in other input script command.
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|
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This could be the desired behavior if a static value is desired. Or
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it could be the desired behavior for an equal-style variable if the
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variable command appears in a loop (see the "jump"_jump.html and
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"next"_next.html commands), since the substitution will be performed
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anew each time thru the loop as the command is re-read. Note that if
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the variable formula is enclosed in double quotes, this prevents
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variable substitution and thus an error will be generated when the
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variable formula is evaluated.
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Referencing the variable as v_x, the value of the included variable
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will not be accessed until the variable formula is evaluated. Thus
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the value may change each time the evaluation is performed. This may
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also be desired behavior.
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As an example, if the current simulation box volume is 1000.0, then
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these lines:
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