Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/doc/Section_example.txt
f25713e3b02dlammps-icms

Last Change
Raw File

Section_example.txt
View Options

"Previous Section"_Section_howto.html - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next Section"_Section_perf.html :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
5. Example problems :h3
The LAMMPS distribution includes an examples sub-directory with
several sample problems. Each problem is in a sub-directory of its
own. Most are 2d models so that they run quickly, requiring at most a
couple of minutes to run on a desktop machine. Each problem has an
input script (in.*) and produces a log file (log.*) and dump file
(dump.*) when it runs. Some use a data file (data.*) of initial
coordinates as additional input. A few sample log file outputs on
different machines and different numbers of processors are included in
the directories to compare your answers to. E.g. a log file like
log.crack.foo.P means it ran on P processors of machine "foo".
The dump files produced by the example runs can be animated using the
xmovie tool described in the "Tools section"_Section_tools.html. MPEG
versions of most of the xmovie animations are also viewable from the
Examples page of the "LAMMPS WWW Site"_lws.
These are the sample problems in the examples sub-directories:
crack: crack propagation in a 2d solid
flow: Couette and Poisseuille flow in a 2d channel
friction: frictional contact of spherical asperities between 2d surfaces
indent: spherical indenter into a 2d solid
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
obstacle: flow around two voids in a 2d channel
peptide: dynamics of a small solvated peptide chain (5-mer)
pour: pouring of granular particles into a 3d box, then chute flow
rigid: rigid bodies modeled as independent or coupled
shear: sideways shear applied to 2d solid, with and without a void :tb(s=:)
Here is how you might run and visualize one of the sample problems:
cd indent
cp ../../src/lmp_linux . # copy LAMMPS executable to this dir
lmp_linux < in.indent # run the problem :pre
Running the simulation produces the files {dump.indent} and
{log.lammps}. You can visualize the dump file as follows:
../../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.
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.
c4science · Help