git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7388 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-12-22 15:33:47 +00:00
parent 1ab232d5ae
commit 5516886635
10 changed files with 36 additions and 6 deletions

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@ -65,6 +65,8 @@ atoms becomes less than 50.0.
<P>This command cannot be used after the simulation box is defined by a
<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
</P>
<P>For 2d simulations, the z dimension must be periodic.
</P>
<P><B>Related commands:</B>
</P>
<P>See the <A HREF = "thermo_modify.html">thermo_modify</A> command for a discussion

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@ -60,6 +60,8 @@ atoms becomes less than 50.0.
This command cannot be used after the simulation box is defined by a
"read_data"_read_data.html or "create_box"_create_box.html command.
For 2d simulations, the z dimension must be periodic.
[Related commands:]
See the "thermo_modify"_thermo_modify.html command for a discussion

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@ -58,6 +58,12 @@ property/local</A> command can be combined
with data from this command and output by the <A HREF = "dump.html">dump local</A>
command in a consistent way.
</P>
<P>Here is an example of how to do this:
</P>
<PRE>compute 1 all property/local batom1 batom2 btype
compute 2 all bond/local dist eng
dump 1 all local 1000 tmp.dump index c_1<B>1</B> c_1<B>2</B> c_1<B>3</B> c_2<B>1</B> c_2<B>2</B>
</PRE>
<P><B>Output info:</B>
</P>
<P>This compute calculates a local vector or local array depending on the

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@ -50,6 +50,12 @@ property/local"_compute_property_local.html command can be combined
with data from this command and output by the "dump local"_dump.html
command in a consistent way.
Here is an example of how to do this:
compute 1 all property/local batom1 batom2 btype
compute 2 all bond/local dist eng
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] :pre
[Output info:]
This compute calculates a local vector or local array depending on the

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@ -386,6 +386,13 @@ the fix is printed. If <I>f_ID[N]</I> is used, then N must be in the
range from 1-M, which will print the Nth column of the M-length local
array calculated by the fix.
</P>
<P>Here is an example of how to dump bond info for a system,
including the distance and energy of each bond:
</P>
<PRE>compute 1 all property/local batom1 batom2 btype
compute 2 all bond/local dist eng
dump 1 all local 1000 tmp.dump index c_1<B>1</B> c_1<B>2</B> c_1<B>3</B> c_2<B>1</B> c_2<B>2</B>
</PRE>
<HR>
<P>This section explains the atom attributes that can be specified as

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@ -375,6 +375,13 @@ the fix is printed. If {f_ID\[N\]} is used, then N must be in the
range from 1-M, which will print the Nth column of the M-length local
array calculated by the fix.
Here is an example of how to dump bond info for a system,
including the distance and energy of each bond:
compute 1 all property/local batom1 batom2 btype
compute 2 all bond/local dist eng
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] :pre
:line
This section explains the atom attributes that can be specified as

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@ -69,7 +69,7 @@ command lays out a 3d grid of processors in each of 2 partitions.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B> none
<P><B>Related commands:</B>
</P>
<P><A HREF = "run_style.html">run_style verlet/split</A>
</P>

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@ -66,7 +66,7 @@ command lays out a 3d grid of processors in each of 2 partitions.
[Restrictions:] none
[Related commands:] none
[Related commands:]
"run_style verlet/split"_run_style.html

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@ -106,13 +106,13 @@ this case. If the format for a specific column has been set, it will
take precedent over the <I>int</I> or <I>float</I> setting.
</P>
<P>IMPORTANT NOTE: The thermo output values <I>step</I> and <I>atoms</I> are stored
internally as 8-byte unsigned integers, rather than the usual 4-byte
internally as 8-byte signed integers, rather than the usual 4-byte
signed integers. When specifying the "format int" keyword you can use
a "%d"-style format identifier in the format string and LAMMPS will
convert this to the corresponding "%lu" form when it is applied to
those keywords. However, when specifying the "format M string"
keyword for <I>step</I> and <I>natoms</I>, you should specify a string
appropriate for an 8-byte unsigned integer, e.g. one with "%lu".
appropriate for an 8-byte signed integer, e.g. one with "%ld".
</P>
<P>The <I>temp</I> keyword is used to determine how thermodynamic temperature
is calculated, which is used by all thermo quantities that require a

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@ -100,13 +100,13 @@ this case. If the format for a specific column has been set, it will
take precedent over the {int} or {float} setting.
IMPORTANT NOTE: The thermo output values {step} and {atoms} are stored
internally as 8-byte unsigned integers, rather than the usual 4-byte
internally as 8-byte signed integers, rather than the usual 4-byte
signed integers. When specifying the "format int" keyword you can use
a "%d"-style format identifier in the format string and LAMMPS will
convert this to the corresponding "%lu" form when it is applied to
those keywords. However, when specifying the "format M string"
keyword for {step} and {natoms}, you should specify a string
appropriate for an 8-byte unsigned integer, e.g. one with "%lu".
appropriate for an 8-byte signed integer, e.g. one with "%ld".
The {temp} keyword is used to determine how thermodynamic temperature
is calculated, which is used by all thermo quantities that require a