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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7240 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-11-28 22:53:39 +00:00
parent afb7621838
commit 6b3fd8f48f
3 changed files with 32 additions and 20 deletions
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10
doc/Eqs/pair_adp.tex
View File

@ -12,5 +12,15 @@ E_{i} & = & F_{\alpha} \left( \sum_{j \ne i} \rho(r_{ij}) \right) +
\nu_{i} & = & \sum_{s} \lambda_{i}^{ss}
\end{eqnarray*}
\begin{eqnarray*}
E_i & = & F_\alpha \left( \sum_{j\neq i} \rho_\beta (r_{ij}) \right) + \frac{1}{2} \sum_{j\neq i}\phi_{\alpha\beta}(r_{ij})+ \frac{1}{2} \sum_s (\mu_i^s)^2 + \frac{1}{2} \sum_{s,t} (\lambda_i^{st})^2 - \frac{1}{6} \nu_i^2 \\
%
\mu_i^s & = & \sum_{j\neq i}u_{\alpha\beta}(r_{ij})r_{ij}^s\\
%
\lambda_i^{st} & = & \sum_{j\neq i}w_{\alpha\beta}(r_{ij})r_{ij}^sr_{ij}^t\\
%
\nu_i & = & \sum_s\lambda_i^{ss}
\end{eqnarray*}
\end{document}

21
doc/fix_dt_reset.html
View File

@ -18,8 +18,8 @@
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>dt/reset = style name of this fix command
<LI>N = recompute dt every N timesteps
<LI>Tmin = minimum dt allowed (can be NULL) (time units)
<LI>Tmax = maximum dt allowed (can be NULL) (time units)
<LI>Tmin = minimum dt allowed which can be NULL (time units)
<LI>Tmax = maximum dt allowed which can be NULL (time units)
<LI>Xmax = maximum distance for an atom to move in one timestep (distance units)
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>units</I>
@ -69,12 +69,14 @@ outer loop (largest) timestep, which is the same timestep that the
files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
are relevant to this fix.
</P>
<P>This fix computes a global scalar and a global vector of length 1,
<P>This fix computes a global scalar and a global vector of length 2,
which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
commands</A>. The scalar is the current
timestep size. The cumulative simulation time (in time units) is
stored as the first element of the vector. The scalar and vector
values calculated by this fix are "intensive".
timestep size. The first element of the vector stores the cumulative
simulation time (in time units). The second element of the vector
stores the last timestep on which the timestep was reset to a new
value. The scalar and vector values calculated by this fix are
"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
@ -82,10 +84,9 @@ minimization</A>.
</P>
<P><B>Restrictions:</B>
</P>
<P>The cumulative time is zeroed when the fix is created and
continuously accrues thereafter. Using the
<A HREF = "reset_timestep.html">reset_timestep</A> command while this fix is defined
will mess up the time accumulation.
<P>The cumulative time is zeroed when the fix is created and continuously
accrues thereafter. Using the <A HREF = "reset_timestep.html">reset_timestep</A>
command while this fix is defined will mess up the time accumulation.
</P>
<P><B>Related commands:</B>
</P>

21
doc/fix_dt_reset.txt
View File

@ -15,8 +15,8 @@ fix ID group-ID dt/reset N Tmin Tmax Xmax keyword values ... :pre
ID, group-ID are documented in "fix"_fix.html command
dt/reset = style name of this fix command
N = recompute dt every N timesteps
Tmin = minimum dt allowed (can be NULL) (time units)
Tmax = maximum dt allowed (can be NULL) (time units)
Tmin = minimum dt allowed which can be NULL (time units)
Tmax = maximum dt allowed which can be NULL (time units)
Xmax = maximum distance for an atom to move in one timestep (distance units)
zero or more keyword/value pairs may be appended
keyword = {units} :ul
@ -65,12 +65,14 @@ 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.
This fix computes a global scalar and a global vector of length 1,
This fix computes a global scalar and a global vector of length 2,
which can be accessed by various "output
commands"_Section_howto.html#howto_15. The scalar is the current
timestep size. The cumulative simulation time (in time units) is
stored as the first element of the vector. The scalar and vector
values calculated by this fix are "intensive".
timestep size. The first element of the vector stores the cumulative
simulation time (in time units). The second element of the vector
stores the last timestep on which the timestep was reset to a new
value. The scalar and vector values calculated by this fix are
"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
@ -78,10 +80,9 @@ minimization"_minimize.html.
[Restrictions:]
The cumulative time is zeroed when the fix is created and
continuously accrues thereafter. Using the
"reset_timestep"_reset_timestep.html command while this fix is defined
will mess up the time accumulation.
The cumulative time is zeroed when the fix is created and continuously
accrues thereafter. Using the "reset_timestep"_reset_timestep.html
command while this fix is defined will mess up the time accumulation.
[Related commands:]