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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8288 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-14 14:32:13 +00:00
parent 6e45914023
commit 5b52b62ff1
4 changed files with 108 additions and 38 deletions
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15
doc/rerun.html
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@ -143,7 +143,20 @@ points to consider, as discussed here.
</P>
<P>Fixes that perform time integration, such as <A HREF = "fix_nve.html">fix nve</A> or
<A HREF = "fix_nh.html">fix npt</A> are not invoked, since no time integration is
performed.
performed. Fixes that perturb or constrain the forces on atoms will
be invoked, just as they would during a normal run. Examples are <A HREF = "fix_indent.html">fix
indent</A> and <A HREF = "fix_langevin.html">fix langevin</A>. So you
should think carefully as to whether that makes sense for the manner
in which you are reprocessing the dump snapshots.
</P>
<P>If you only want the rerun script to perform analyses that do not
involve pair interactions, such as use compute msd to calculated
displacements over time, you do not need to define a <A HREF = "pair_style.html">pair
style</A>, which may also mean neighbor lists will not
need to be calculated which saves time. The <A HREF = "communicate.html">communicate
cutoff</A> command can also be used to insure ghost
atoms are acquired from far enough away for operations like bond and
angle evaluations, if no pair style is being used.
</P>
<P>Every time a snapshot is read, the timestep for the simulation is
reset, as if the <A HREF = "reset_timestep.html<A HREF = "fix_deposit.html">>reset_timestep</A> command were