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doc/Section_example.txt
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@ -28,8 +28,10 @@ Site"_lws.
These are the sample problems in the examples sub-directories:
colloid: big colloid particles in a small particle solvent, 2d system
comb: models using the COMB potential
crack: crack propagation in a 2d solid
dipole: point dipolar particles, 2d system
eim: NaCl using the EIM potential
elastic: zero temperature elastic constant tensor of silicon
ellipse: ellipsoidal particles in spherical solvent, 2d system
flow: Couette and Poiseuille flow in a 2d channel
@ -39,13 +41,14 @@ meam: MEAM test for SiC and shear (same as shear examples)
melt: rapid melt of 3d LJ system
micelle: self-assembly of small lipid-like molecules into 2d bilayers
min: energy minimization of 2d LJ melt
msst: MSST shock dynamics
nemd: non-equilibrium MD of 2d sheared system
obstacle: flow around two voids in a 2d channel
peptide: dynamics of a small solvated peptide chain (5-mer)
peri: Peridynamics example of cylinder hit by projectile
peri: Peridynamic model of cylinder impacted by indenter
pour: pouring of granular particles into a 3d box, then chute flow
prd: parallel replica dynamics of a vacancy diffusion in bulk Si
reax: simple example for ReaxFF force field
prd: parallel replica dynamics of a vacancy diffusion in bulk Si
reax: RDX and TATB models using the ReaxFF
rigid: rigid bodies modeled as independent or coupled
shear: sideways shear applied to 2d solid, with and without a void :tb(s=:)
@ -60,15 +63,11 @@ Running the simulation produces the files {dump.indent} and
../../tools/xmovie/xmovie -scale dump.indent :pre
There is also a directory "couple" in the examples sub-directory,
which contains a stand-alone code umbrella.cpp that links LAMMPS as a
library. The README describes how to build the code. The code itself
runs LAMMPS on a subset of processors, sets up a LAMMPS problem
by invoking LAMMPS input script commands one at a time, does
a run, grabs atom coordinates, changes one atom position, puts
them back into LAMMPS, and does another run.
There is also a COUPLE directory which has examples of how to link to
LAMMPS as a library and drive it from a wrapper program. See the
README file for more info.
This illustrates how an umbrella code could include new models and
physics while using LAMMPS to perform MD, or how the umbrella code
could call both LAMMPS and some other code to perform a coupled
calculation.
There is also a USER directory which contains subdirectories of
user-provided examples for user packages. See the README files in
those directories for more info. See the doc/Section_start.html for
more info about user packages.