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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1863 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-05-20 21:19:34 +00:00
parent 742d3fc146
commit 2b24ebbca9
2 changed files with 16 additions and 16 deletions
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16
doc/read_data.html
View File

@ -126,14 +126,14 @@ back inside the box.
</P>
<P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
all atoms in the data file must have coordinates (in that dimension)
that are greater than the lo value and less than the hi value.
Actually "greater than or equal to" is OK for the lo value, but they
must be "less than", not "less than or equal to" for the hi value.
Thus the lo/hi values you specify should be just a bit smaller/larger
than the min/max extent of atoms. However you do not want to make
these values much smaller/larger than the extent of the atoms. For
example, if your atoms extend from 0 to 50, you should not specify the
box bounds as -10000 and 10000. This is because LAMMPS uses the
that are "greater than or equal to" the lo value and "less than or
equal to" the hi value. If the non-periodic dimension is of style
"fixed" (see the <A HREF = "boundary.html">boundary</A> command), then the atom
coords must be strictly "less than" the hi value, due to the way
LAMMPS assign atoms to processors. Note that you should not make the
lo/hi values radically smaller/larger than the extent of the atoms.
For example, if your atoms extend from 0 to 50, you should not specify
the box bounds as -10000 and 10000. This is because LAMMPS uses the
specified box size to layout the 3d grid of processors. A huge
(mostly empty) box will be sub-optimal for performance and may cause a
parallel simulation to lose atoms if LAMMPS shrink-wraps the box

16
doc/read_data.txt
View File

@ -121,14 +121,14 @@ back inside the box.
IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
all atoms in the data file must have coordinates (in that dimension)
that are greater than the lo value and less than the hi value.
Actually "greater than or equal to" is OK for the lo value, but they
must be "less than", not "less than or equal to" for the hi value.
Thus the lo/hi values you specify should be just a bit smaller/larger
than the min/max extent of atoms. However you do not want to make
these values much smaller/larger than the extent of the atoms. For
example, if your atoms extend from 0 to 50, you should not specify the
box bounds as -10000 and 10000. This is because LAMMPS uses the
that are "greater than or equal to" the lo value and "less than or
equal to" the hi value. If the non-periodic dimension is of style
"fixed" (see the "boundary"_boundary.html command), then the atom
coords must be strictly "less than" the hi value, due to the way
LAMMPS assign atoms to processors. Note that you should not make the
lo/hi values radically smaller/larger than the extent of the atoms.
For example, if your atoms extend from 0 to 50, you should not specify
the box bounds as -10000 and 10000. This is because LAMMPS uses the
specified box size to layout the 3d grid of processors. A huge
(mostly empty) box will be sub-optimal for performance and may cause a
parallel simulation to lose atoms if LAMMPS shrink-wraps the box