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 Additional Tools section of the LAMMPS documentation. Animations of many of these examples can be viewed on the Movies section of the LAMMPS WWW Site.
These are the sample problems in the examples sub-directories:
colloid | big colloid particles in a small particle solvent, 2d system |
crack | crack propagation in a 2d solid |
dipole | point dipolar particles, 2d system |
ellipse | ellipsoidal particles in spherical solvent, 2d system |
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 |
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 |
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) |
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 |
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
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
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.