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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10889 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-10-30 14:34:24 +00:00
parent bb3809f590
commit 46d431811d
2 changed files with 18 additions and 0 deletions
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9
doc/fix_nve_limit.html
View File

@ -50,6 +50,15 @@ exactly like the <A HREF = "fix_nve.html">fix nve</A> command. Since forces are
unaltered, pressures computed by thermodynamic output will still be
very large for overlapped configurations.
</P>
<P>IMPORTANT NOTE: You should not use <A HREF = "fix_shake.html">fix shake</A> in
conjunction with this fix. That is because fix shake applies
contraint forces based on the predicted postitions of atoms after the
next timestep. It has no way of knowing the timestep may change due
to this fix, which will cause the constraint forces to be invalid. A
better strategy is to turn off fix shake when performing initial
dynamics that need this fix, then turn fix shake on when doing normal
dynamics with a fixed-size timestep.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>
<P>No information about this fix is written to <A HREF = "restart.html">binary restart

9
doc/fix_nve_limit.txt
View File

@ -47,6 +47,15 @@ exactly like the "fix nve"_fix_nve.html command. Since forces are
unaltered, pressures computed by thermodynamic output will still be
very large for overlapped configurations.
IMPORTANT NOTE: You should not use "fix shake"_fix_shake.html in
conjunction with this fix. That is because fix shake applies
contraint forces based on the predicted postitions of atoms after the
next timestep. It has no way of knowing the timestep may change due
to this fix, which will cause the constraint forces to be invalid. A
better strategy is to turn off fix shake when performing initial
dynamics that need this fix, then turn fix shake on when doing normal
dynamics with a fixed-size timestep.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart