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How to write a new style
Seedoc/Section
modify.htmlforoverviewandkeymethods
Find anexistingstyle that does something similar
ask on mail list or send developers an email
especially important if you want to do something complex
does functionality you want already exist?
is it a good idea to do this in LAMMPS?
will it be parallel?
can advise you asto possiblegotchas
Decide which style is most appropriate
computescalculateatonetimestep
xescanaltersomethingduringtimestep
xescanmaintaininfofromtimesteptotimestep
Understandhowthatstyleworks and is structured
examine parent class header le (e.g. pair.h)
learn what methods it supports (doc/Section
modify.html)
look at other *.cpp and *.h les of that style
if you get stuck, post to mail list
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How to write a new pair style
Find a similar pair style ...
Flagsinconstructor: seepair.h
manybody
ag, single
enable, respa
enable, comm
forward, etc
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How to write a new pair style
Find a similar pair style ...
Flagsinconstructor: seepair.h
manybody
ag, single
enable, respa
enable, comm
forward, etc
compute()method
loop over atoms and neighbors
calculate energy and forces
settings()method
pair
style lj/cut cuto
coe()method
pair
coe I J epsilon sigma
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How to write a new pair style
Find a similar pair style ...
Flagsinconstructor: seepair.h
manybody
ag, single
enable, respa
enable, comm
forward, etc
compute()method
loop over atoms and neighbors
calculate energy and forces
settings()method
pair
style lj/cut cuto
coe()method
pair
coe I J epsilon sigma
init
one()method
pre-compute all needed factors, symmetrize I,J = J,I
write
restart()and read
restart()methods
single()method
energy/force for one I,J pair of particles
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How to write a new compute style
Find a similar compute ...
What will the compute produce?
global or per-atom or local values
scalar or vector or array
seedoc/Section
howto 6.15
see compute.h for what  ags to set
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How to write a new compute style
Find a similar compute ...
What will the compute produce?
global or per-atom or local values
scalar or vector or array
seedoc/Section
howto 6.15
see compute.h for what  ags to set
Corresponding methods to implement:
compute
scalar()=singleglobalvalue
compute temp
compute
vector()=fewvalues
compute group/group for force components
compute
array()=arrayoffewvalueslike
compute rdf
compute
peratom()=oneormorevaluesperatom
compute coord/atom, compute displace/atom
compute
local()=oneormorevaluesperpair,bond,etc
compute pair/local, compute bond/local
Fixes allow tailoring of timestep
In hindsight, best feature of LAMMPS for  exibility
Allows control ofwhathappenswhenwithin each timestep
Loop over timesteps:
communicate ghost atoms
build neighbor list (once in a while)
compute forces
communicate ghost forces
output to screen and les
Fixes allow tailoring of timestep
In hindsight, best feature of LAMMPS for  exibility
Allows control ofwhathappenswhenwithin each timestep
Loop over timesteps:
x initial
NVE, NVT, NPT, rigid-body integration
communicate ghost atoms
x neighbor
insert particles
build neighbor list (once in a while)
compute forces
communicate ghost forces
x force
SHAKE, langevin drag, wall, spring, gravity
x nal
NVE, NVT, NPT, rigid-body integration
x end
volume & T rescaling, diagnostics
output to screen and les
How to write a new x style
Find a similar x ...
setmask()method,e.g. forxnve:
int mask = 0;
mask j= INITIAL
INTEGRATE;
mask j= FINAL
INTEGRATE;
return mask;
How to write a new x style
Find a similar x ...
setmask()method,e.g. forxnve:
int mask = 0;
mask j= INITIAL
INTEGRATE;
mask j= FINAL
INTEGRATE;
return mask;
Corresponding methods to implement:
initial
integrate()
x nvt, nvt, npt, rigid = rst half of Verlet update
pre
exchange()
x deposit, evaporate = insert, remove particles
post
force()
x addforce, shake, x wall = adjust or constrain forces
nal
integrate()
second half of Verlet update
end
of
step()
x deform, x ave/time = change system, diagnostics
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