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54
doc/html/_sources/compute_pair_local.txt
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@ -8,12 +8,12 @@ Syntax
.. parsed-literal::
compute ID group-ID pair/local input1 input2 ...
compute ID group-ID pair/local value1 value2 ... keyword args ...
* ID, group-ID are documented in :doc:`compute <compute>` command
* pair/local = style name of this compute command
* zero or more keywords may be appended
* keyword = *dist* or *eng* or *force* or *fx* or *fy* or *fz* or *pN*
* one or more values may be appended
* value = *dist* or *eng* or *force* or *fx* or *fy* or *fz* or *pN*
.. parsed-literal::
*dist* = pairwise distance
@ -22,6 +22,12 @@ Syntax
*fx*\ ,\ *fy*\ ,\ *fz* = components of pairwise force
*pN* = pair style specific quantities for allowed N values
* zero or more keyword/arg pairs may be appended
* keyword = *cutoff*
.. parsed-literal::
*cutoff* arg = *type* or *radius*
Examples
@ -49,13 +55,13 @@ force cutoff distance for that interaction, as defined by the
:doc:`pair_style <pair_style>` and :doc:`pair_coeff <pair_coeff>`
commands.
The output *dist* is the distance bewteen the pair of atoms.
The value *dist* is the distance bewteen the pair of atoms.
The output *eng* is the interaction energy for the pair of atoms.
The value *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
The value *force* is the force acting between the pair of atoms, which
is positive for a repulsive force and negative for an attractive
force. The values *fx*\ , *fy*\ , and *fz* are the xyz components of
*force* on atom I.
A pair style may define additional pairwise quantities which can be
@ -66,10 +72,18 @@ 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 :doc:`units <units>`. The output
*eng* will be in energy :doc:`units <units>`. The outputs *force*\ ,
*fx*\ , *fy*\ , and *fz* will be in force :doc:`units <units>`. The output
*pN* will be in whatever units the pair style defines.
The value *dist* will be in distance :doc:`units <units>`. The value
*eng* will be in energy :doc:`units <units>`. The values *force*\ , *fx*\ ,
*fy*\ , and *fz* will be in force :doc:`units <units>`. The values *pN*
will be in whatever units the pair style defines.
The optional *cutoff* keyword determines how the force cutoff distance
for an interaction is determined. For the default setting of *type*\ ,
the pairwise cutoff defined by the :doc:`pair_style <pair_style>`
command for the types of the two atoms is used. For the *radius*
setting, the sum of the radii of the two particles is used as a
cutoff. For example, this is appropriate for granular particles which
only interact when they are overlapping, as computed by `granular pair styles <pair_gran.txt>`_.
Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
@ -80,6 +94,14 @@ For example, pair output from the :doc:`compute property/local <compute_property
with data from this command and output by the :doc:`dump local <dump>`
command in a consistent way.
Here is an example of how to do this:
.. parsed-literal::
compute 1 all property/local patom1 patom2
compute 2 all pair/local dist eng force
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_2[1] c_2[2] c_2[3]
.. note::
For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4
@ -110,7 +132,8 @@ options.
The output for *dist* will be in distance :doc:`units <units>`. The
output for *eng* will be in energy :doc:`units <units>`. The output for
*force* will be in force :doc:`units <units>`.
*force*\ , *fx*\ , *fy*\ , and *fz* will be in force :doc:`units <units>`.
The outpur for *pN* will be in whatever units the pair style defines.
Restrictions
""""""""""""
@ -121,7 +144,10 @@ Related commands
:doc:`dump local <dump>`, :doc:`compute property/local <compute_property_local>`
**Default:** none
Default
"""""""
The keyword default is cutoff = type.
.. _lws: http://lammps.sandia.gov