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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2093 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-08-21 14:10:31 +00:00
parent adbe2d414f
commit 82f5d88fca
2 changed files with 27 additions and 5 deletions
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17
doc/Section_errors.html
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@ -2923,9 +2923,20 @@ atoms.
<DT><I>Out of range atoms - cannot compute PPPM</I> <DT><I>Out of range atoms - cannot compute PPPM</I>
<DD>One or more atoms are attempting to map their charge to a PPPM grid <P>One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is usually because point that is not owned by a processor. This is likely for one of two
an atom has moved to far in a single timestep. reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
<A HREF = "neigh_modify">neigh_modify</A> command.
</P>
<DD>Second, it may mean that an atom has moved far outside a processor's
sub-domain or even the entire simulation box. This indicates bad
physics, e.g. due to highly overlapping atoms, too large a timestep,
etc.
<DT><I>POEMS fix must come before NPT/NPH fix</I> <DT><I>POEMS fix must come before NPT/NPH fix</I>

15
doc/Section_errors.txt
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@ -2921,8 +2921,19 @@ atoms. :dd
{Out of range atoms - cannot compute PPPM} :dt {Out of range atoms - cannot compute PPPM} :dt
One or more atoms are attempting to map their charge to a PPPM grid One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is usually because point that is not owned by a processor. This is likely for one of two
an atom has moved to far in a single timestep. :dd reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command.
Second, it may mean that an atom has moved far outside a processor's
sub-domain or even the entire simulation box. This indicates bad
physics, e.g. due to highly overlapping atoms, too large a timestep,
etc. :dd
{POEMS fix must come before NPT/NPH fix} :dt {POEMS fix must come before NPT/NPH fix} :dt