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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11458 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-02-04 00:23:37 +00:00
parent 495c5a09b3
commit e3979f6143
4 changed files with 32 additions and 18 deletions
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8
doc/compute_vacf.html
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@ -39,8 +39,14 @@ is the total VACF, i.e. (vx*vx0 + vy*vy0 + vz*vz0), summed and
averaged over atoms in the group.
</P>
<P>The integral of the VACF versus time is proportional to the diffusion
coefficient of the diffusing atoms.
coefficient of the diffusing atoms. This can be computed in the
following manner, using the <A HREF = "variable.html">variable trap()</A> function:
</P>
<PRE>compute 2 all vacf
fix 5 all vector 1 c_2<B>4</B>
variable diff equal dt*trap(f_5)
thermo_style custom step v_diff
</PRE>
<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
then you should use the same ID for this compute, as in the original

8
doc/compute_vacf.txt
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@ -36,7 +36,13 @@ is the total VACF, i.e. (vx*vx0 + vy*vy0 + vz*vz0), summed and
averaged over atoms in the group.
The integral of the VACF versus time is proportional to the diffusion
coefficient of the diffusing atoms.
coefficient of the diffusing atoms. This can be computed in the
following manner, using the "variable trap()"_variable.html function:
compute 2 all vacf
fix 5 all vector 1 c_2[4]
variable diff equal dt*trap(f_5)
thermo_style custom step v_diff :pre
IMPORTANT NOTE: If you want the quantities calculated by this compute
to be continuous when running from a "restart file"_read_restart.html,

17
doc/fix_ave_time.html
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@ -304,13 +304,14 @@ of rows = length of the input vectors and # of columns = number of
inputs.
</P>
<P>If the fix prouduces a scalar or vector, then the scalar and each
element of the vector can be either "intensive" or "extensive". If
the fix produces an array, then all elements in the array must be the
same, either "intensive" or "extensive". If a compute or fix provides
the value being time averaged, then the compute or fix determines
whether the value is intensive or extensive; see the doc page for that
compute or fix for further info. Values produced by a variable are
treated as intensive.
element of the vector can be either "intensive" or "extensive",
depending on whether the values contributing to the scalar or vector
element are "intensive" or "extensive". If the fix produces an array,
then all elements in the array must be the same, either "intensive" or
"extensive". If a compute or fix provides the value being time
averaged, then the compute or fix determines whether the value is
intensive or extensive; see the doc page for that compute or fix for
further info. Values produced by a variable are treated as intensive.
</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
@ -324,7 +325,7 @@ minimization</A>.
ave/spatial</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
</P>
<P><B>Default:</B> none
<P><B>Default:</B>
</P>
<P>The option defaults are mode = scalar, ave = one, start = 0, no file
output, title 1,2,3 = strings as described above, and no off settings

17
doc/fix_ave_time.txt
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@ -291,13 +291,14 @@ of rows = length of the input vectors and # of columns = number of
inputs.
If the fix prouduces a scalar or vector, then the scalar and each
element of the vector can be either "intensive" or "extensive". If
the fix produces an array, then all elements in the array must be the
same, either "intensive" or "extensive". If a compute or fix provides
the value being time averaged, then the compute or fix determines
whether the value is intensive or extensive; see the doc page for that
compute or fix for further info. Values produced by a variable are
treated as intensive.
element of the vector can be either "intensive" or "extensive",
depending on whether the values contributing to the scalar or vector
element are "intensive" or "extensive". If the fix produces an array,
then all elements in the array must be the same, either "intensive" or
"extensive". If a compute or fix provides the value being time
averaged, then the compute or fix determines whether the value is
intensive or extensive; see the doc page for that compute or fix for
further info. Values produced by a variable are treated as intensive.
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
@ -311,7 +312,7 @@ minimization"_minimize.html.
ave/spatial"_fix_ave_spatial.html, "fix ave/histo"_fix_ave_histo.html,
"variable"_variable.html, "fix ave/correlate"_fix_ave_correlate.html,
[Default:] none
[Default:]
The option defaults are mode = scalar, ave = one, start = 0, no file
output, title 1,2,3 = strings as described above, and no off settings