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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4973 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-05 16:12:36 +00:00
parent ef5709a9a4
commit d2442ba5df
4 changed files with 38 additions and 4 deletions
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14
doc/create_box.html
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@ -59,6 +59,20 @@ non-zero, then both the x and y dimensions must be periodic.
Similarly, x and z must be periodic if xz is non-zero and y and z must
be periodic if yz is non-zero.
</P>
<P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
you should not make the lo/hi box dimensions (as defined in your
<A HREF = "region.html">region</A> command) radically smaller/larger than the extent
of the atoms you eventually plan to create, e.g. via the
<A HREF = "create_atoms.html">create_atoms</A> command. 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 when using "fixed" boundary conditions
(see the <A HREF = "boundary.html">boundary</A> command). When using "shrink-wrap"
boundary conditions (see the <A HREF = "boundary.html">boundary</A> command), a huge
(mostly empty) box may cause a parallel simulation to lose atoms the
first time that LAMMPS shrink-wraps the box around the atoms.
</P>
<P><B>Restrictions:</B>
</P>
<P>An <A HREF = "atom_style.html">atom_style</A> and <A HREF = "region.html">region</A> must have

14
doc/create_box.txt
View File

@ -56,6 +56,20 @@ non-zero, then both the x and y dimensions must be periodic.
Similarly, x and z must be periodic if xz is non-zero and y and z must
be periodic if yz is non-zero.
IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
you should not make the lo/hi box dimensions (as defined in your
"region"_region.html command) radically smaller/larger than the extent
of the atoms you eventually plan to create, e.g. via the
"create_atoms"_create_atoms.html command. 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 when using "fixed" boundary conditions
(see the "boundary"_boundary.html command). When using "shrink-wrap"
boundary conditions (see the "boundary"_boundary.html command), a huge
(mostly empty) box may cause a parallel simulation to lose atoms the
first time that LAMMPS shrink-wraps the box around the atoms.
[Restrictions:]
An "atom_style"_atom_style.html and "region"_region.html must have

7
doc/read_data.html
View File

@ -144,8 +144,11 @@ 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 the first time that LAMMPS
(mostly empty) box will be sub-optimal for performance when using
"fixed" boundary conditions (see the <A HREF = "boundary.html">boundary</A>
command). When using "shrink-wrap" boundary conditions (see the
<A HREF = "boundary.html">boundary</A> command), a huge (mostly empty) box may cause
a parallel simulation to lose atoms the first time that LAMMPS
shrink-wraps the box around the atoms.
</P>
<P>The "extra bond per atom" setting should be used if new bonds will be

7
doc/read_data.txt
View File

@ -141,8 +141,11 @@ 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 the first time that LAMMPS
(mostly empty) box will be sub-optimal for performance when using
"fixed" boundary conditions (see the "boundary"_boundary.html
command). When using "shrink-wrap" boundary conditions (see the
"boundary"_boundary.html command), a huge (mostly empty) box may cause
a parallel simulation to lose atoms the first time that LAMMPS
shrink-wraps the box around the atoms.
The "extra bond per atom" setting should be used if new bonds will be