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How to write a new x style (continued)
Fixes can ...
request aneighborlist(so can compute)
performghost-atomcommunication (so can compute)
store valuesthatmigratewithatoms
grow
arrays(), copy
arrays(), pack
exchange(),
unpack
exchange()
write/read info to/fromrestartle
x nvt (global), x store/state (per-atom)
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How to write a new x style (continued)
Fixes can ...
request aneighborlist(so can compute)
performghost-atomcommunication (so can compute)
store valuesthatmigratewithatoms
grow
arrays(), copy
arrays(), pack
exchange(),
unpack
exchange()
write/read info to/fromrestartle
x nvt (global), x store/state (per-atom)
Will the x produce anyoutput?
global or per-atom or local values
x nvt storesthermostat energy contribution
scalar or vector or array
seedoc/Section
howto 6.15
same  ags to set in x.h
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How to write a new atom style
Don’t do it, if can avoid it ...
See newxproperty/atom command
add a molecule ID to style without one
example: treat granular clusters as rigid bodies
instead of atom
style hybrid sphere bond
add arbitrary i
my ag, d
sx d
sy d
sz
access the per-atom values in other classes
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How to write a new atom style
Don’t do it, if can avoid it ...
See newxproperty/atom command
add a molecule ID to style without one
example: treat granular clusters as rigid bodies
instead of atom
style hybrid sphere bond
add arbitrary i
my ag, d
sx d
sy d
sz
access the per-atom values in other classes
See newatom
style bodycommand
useful for \particles" with internal state
example: aspherical particle with sub-particles
example: aspherical particle with surface grid
end up writing a small body style, not a large atom style
seedoc/body.htmlfor details
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If you really need to write a new atom style (advanced)
Study an existing atom style ...
Flagsinconstructor: seeatom
vec.h
molecular, mass
type, size
forward, size
data
atom, etc
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If you really need to write a new atom style (advanced)
Study an existing atom style ...
Flagsinconstructor: seeatom
vec.h
molecular, mass
type, size
forward, size
data
atom, etc
grow()method-allocatesallper-atomarrays
(un)pack
comm()method-communicateeverystep
(un)pack
border()method-communicateeveryre-neighbor
(un)pack
exchange()method-migrateinfowithatom
create
atom()method-createoneatom
data
atom()method-readatomfromdatale
If you really need to write a new atom style (advanced)
Study an existing atom style ...
Flagsinconstructor: seeatom
vec.h
molecular, mass
type, size
forward, size
data
atom, etc
grow()method-allocatesallper-atomarrays
(un)pack
comm()method-communicateeverystep
(un)pack
border()method-communicateeveryre-neighbor
(un)pack
exchange()method-migrateinfowithatom
create
atom()method-createoneatom
data
atom()method-readatomfromdatale
And a dozen others ...
variants to work in atom
style hybrid mode
Questions?
Take a break and stretch ...
Five examples of LAMMPS style extensions
Triangular regions:regiontri
Molecule size/shape: computerg/molecule
Solvent evaporation:xevaporate
Grain boundary migration:xorient/fcc
Shock-induced explosive detonation:xwall/re ect
#1 - Triangular regions
Derived class:RegionTriin region
tri.cpp/h
Header le:
#ifdef REGION
CLASS
RegionStyle(tri,RegTri)
#else
Input script syntax: (just for 2d problems)
region bump tri x1 y1 x2 y2 x3 y3
RegionTri(intnarg,char**arg)
reads arguments: x1 y1 x2 y2 x3 y3
determines bounding box
inside(doublex,doubley,doublez)method
determine if (x,y) is inside triangle
3positive cross products ) inside
35 lines of code
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