Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F92730892
Section_example.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Nov 23, 05:37
Size
3 KB
Mime Type
text/html
Expires
Mon, Nov 25, 05:37 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
22488991
Attached To
rLAMMPS lammps
Section_example.html
View Options
<HTML>
<CENTER><A
HREF =
"Section_howto.html"
>
Previous Section
</A>
-
<A
HREF =
"http://lammps.sandia.gov"
>
LAMMPS WWW Site
</A>
-
<A
HREF =
"Manual.html"
>
LAMMPS Documentation
</A>
-
<A
HREF =
"Section_commands.html#comm"
>
LAMMPS Commands
</A>
-
<A
HREF =
"Section_perf.html"
>
Next Section
</A>
</CENTER>
<HR>
<H3>
5. Example problems
</H3>
<P>
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".
</P>
<P>
The dump files produced by the example runs can be animated using the
xmovie tool described in the
<A
HREF =
"Section_tools.html"
>
Additional Tools
</A>
section of the LAMMPS documentation. Animations of many of these
examples can be viewed on the Movies section of the
<A
HREF =
"http://lammps.sandia.gov"
>
LAMMPS WWW
Site
</A>
.
</P>
<P>
These are the sample problems in the examples sub-directories:
</P>
<DIV
ALIGN=
center
><TABLE
WIDTH=
"0%"
BORDER=
1
>
<TR><TD
>
colloid
</TD><TD
>
big colloid particles in a small particle solvent, 2d system
</TD></TR>
<TR><TD
>
crack
</TD><TD
>
crack propagation in a 2d solid
</TD></TR>
<TR><TD
>
dipole
</TD><TD
>
point dipolar particles, 2d system
</TD></TR>
<TR><TD
>
ellipse
</TD><TD
>
ellipsoidal particles in spherical solvent, 2d system
</TD></TR>
<TR><TD
>
flow
</TD><TD
>
Couette and Poisseuille flow in a 2d channel
</TD></TR>
<TR><TD
>
friction
</TD><TD
>
frictional contact of spherical asperities between 2d surfaces
</TD></TR>
<TR><TD
>
indent
</TD><TD
>
spherical indenter into a 2d solid
</TD></TR>
<TR><TD
>
meam
</TD><TD
>
MEAM test for SiC and shear (same as shear examples)
</TD></TR>
<TR><TD
>
melt
</TD><TD
>
rapid melt of 3d LJ system
</TD></TR>
<TR><TD
>
micelle
</TD><TD
>
self-assembly of small lipid-like molecules into 2d bilayers
</TD></TR>
<TR><TD
>
min
</TD><TD
>
energy minimization of 2d LJ melt
</TD></TR>
<TR><TD
>
nemd
</TD><TD
>
non-equilibrium MD of 2d sheared system
</TD></TR>
<TR><TD
>
obstacle
</TD><TD
>
flow around two voids in a 2d channel
</TD></TR>
<TR><TD
>
peptide
</TD><TD
>
dynamics of a small solvated peptide chain (5-mer)
</TD></TR>
<TR><TD
>
pour
</TD><TD
>
pouring of granular particles into a 3d box, then chute flow
</TD></TR>
<TR><TD
>
rigid
</TD><TD
>
rigid bodies modeled as independent or coupled
</TD></TR>
<TR><TD
>
shear
</TD><TD
>
sideways shear applied to 2d solid, with and without a void
</TD></TR></TABLE></DIV>
<P>
Here is how you might run and visualize one of the sample problems:
</P>
<PRE>
cd indent
cp ../../src/lmp_linux . # copy LAMMPS executable to this dir
lmp_linux
< in
.
indent
#
run
the
problem
</
PRE
>
<P>
Running the simulation produces the files
<I>
dump.indent
</I>
and
<I>
log.lammps
</I>
. You can visualize the dump file as follows:
</P>
<PRE>
../../tools/xmovie/xmovie -scale dump.indent
</PRE>
<P>
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.
</P>
<P>
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.
</P>
</HTML>
Event Timeline
Log In to Comment