ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-12-01 00:19:11 +00:00
parent f823c6e4fc
commit 1c808e7075
4 changed files with 80 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

36
doc/compute_pair_local.html
View File

@ -21,18 +21,22 @@
<LI>zero or more keywords may be appended
<LI>keyword = <I>dist</I> or <I>eng</I> or <I>force</I>
<LI>keyword = <I>dist</I> or <I>eng</I> or <I>force</I> or <I>fx</I> or <I>fy</I> or <I>fz</I> or <I>fN</I>
<PRE> <I>dist</I> = tabulate pairwise distances
<I>eng</I> = tablutate pairwise energies
<I>force</I> = tablutate pairwise forces
<PRE> <I>dist</I> = pairwise distance
<I>eng</I> = pairwise energy
<I>force</I> = pairwise force
<I>fx</I>,<I>fy</I>,<I>fz</I> = components of pairwise force
<I>pN</I> = pair style specific quantities for allowed N values
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all pair/local eng
compute 1 all pair/local dist eng force
compute 1 all pair/local dist eng force
compute 1 all pair/local dist eng fx fy fz
compute 1 all pair/local dist fx fy fz p1 p2 p3
</PRE>
<P><B>Description:</B>
</P>
@ -48,9 +52,27 @@ force cutoff distance for that interaction, as defined by the
<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
commands.
</P>
<P>The output <I>dist</I> is the distance bewteen the pair of atoms.
</P>
<P>The output <I>eng</I> is the interaction energy for the pair of atoms.
</P>
<P>The output <I>force</I> is the force acting between the pair of atoms,
which is positive for a repulsive force and negative for an attractive
force. The outputs <I>fx</I>, <I>fy</I>, and <I>fz</I> are the xyz components of
<I>force</I> on atom I.
</P>
<P>A pair style may define additional pairwise quantities which can be
accessed as <I>p1</I> to <I>pN</I>, where N is defined by the pair style. Most
pair styles do not define any additional quantities, so N = 0. An
example of ones that do are the <A HREF = "pair_gran.html">granular pair styles</A>
which calculate the tangential force between two particles and return
its components and magnitude acting on atom I for N = 1,2,3,4. See
individual pair styles for detils.
</P>
<P>The output <I>dist</I> will be in distance <A HREF = "units.html">units</A>. The output
<I>eng</I> will be in energy <A HREF = "units.html">units</A>. The output <I>force</I> will
be in force <A HREF = "units.html">units</A>.
<I>eng</I> will be in energy <A HREF = "units.html">units</A>. The outputs <I>force</I>,
<I>fx</I>, <I>fy</I>, and <I>fz</I> will be in force <A HREF = "units.html">units</A>. The output
<I>pN</I> will be in whatever units the pair style defines.
</P>
<P>Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array

36
doc/compute_pair_local.txt
View File

@ -15,16 +15,20 @@ compute ID group-ID pair/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
pair/local = style name of this compute command :l
zero or more keywords may be appended :l
keyword = {dist} or {eng} or {force} :l
{dist} = tabulate pairwise distances
{eng} = tablutate pairwise energies
{force} = tablutate pairwise forces :pre
keyword = {dist} or {eng} or {force} or {fx} or {fy} or {fz} or {fN} :l
{dist} = pairwise distance
{eng} = pairwise energy
{force} = pairwise force
{fx},{fy},{fz} = components of pairwise force
{pN} = pair style specific quantities for allowed N values :pre
:ule
[Examples:]
compute 1 all pair/local eng
compute 1 all pair/local dist eng force :pre
compute 1 all pair/local dist eng force
compute 1 all pair/local dist eng fx fy fz
compute 1 all pair/local dist fx fy fz p1 p2 p3 :pre
[Description:]
@ -40,9 +44,27 @@ force cutoff distance for that interaction, as defined by the
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
commands.
The output {dist} is the distance bewteen the pair of atoms.
The output {eng} is the interaction energy for the pair of atoms.
The output {force} is the force acting between the pair of atoms,
which is positive for a repulsive force and negative for an attractive
force. The outputs {fx}, {fy}, and {fz} are the xyz components of
{force} on atom I.
A pair style may define additional pairwise quantities which can be
accessed as {p1} to {pN}, where N is defined by the pair style. Most
pair styles do not define any additional quantities, so N = 0. An
example of ones that do are the "granular pair styles"_pair_gran.html
which calculate the tangential force between two particles and return
its components and magnitude acting on atom I for N = 1,2,3,4. See
individual pair styles for detils.
The output {dist} will be in distance "units"_units.html. The output
{eng} will be in energy "units"_units.html. The output {force} will
be in force "units"_units.html.
{eng} will be in energy "units"_units.html. The outputs {force},
{fx}, {fy}, and {fz} will be in force "units"_units.html. The output
{pN} will be in whatever units the pair style defines.
Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array

11
doc/pair_gran.html
View File

@ -211,6 +211,17 @@ specified in an input script that reads a restart file.
<A HREF = "run_style.html">run_style respa</A> command. They do not support the
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<P>The single() function of these pair styles returns 0.0 for the energy
of a pairwise interaction, since energy is not conserved in these
dissipative potentials. It also returns only the normal component of
the pairwise interaction force. However, the single() function also
calculates 4 extra pairwise quantities. The first 3 are the
components of the tangential force between particles I and J, acting
on particle I. <I>P4</I> is the magnitude of this tangential force. These
extra quantites can be accessed by the <A HREF = "compute_pair_local.html">compute
pair/local</A> command, as <I>p1</I>, <I>p2</I>, <I>p3</I>,
<I>p4</I>.
</P>
<HR>
<P><B>Restrictions:</B> none

11
doc/pair_gran.txt
View File

@ -197,6 +197,17 @@ These pair styles can only be used via the {pair} keyword of the
"run_style respa"_run_style.html command. They do not support the
{inner}, {middle}, {outer} keywords.
The single() function of these pair styles returns 0.0 for the energy
of a pairwise interaction, since energy is not conserved in these
dissipative potentials. It also returns only the normal component of
the pairwise interaction force. However, the single() function also
calculates 4 extra pairwise quantities. The first 3 are the
components of the tangential force between particles I and J, acting
on particle I. {P4} is the magnitude of this tangential force. These
extra quantites can be accessed by the "compute
pair/local"_compute_pair_local.html command, as {p1}, {p2}, {p3},
{p4}.
:line
[Restrictions:] none