2006-09-28 03:50:55 +08:00
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LAMMPS example problems
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2012-08-12 03:15:14 +08:00
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There are 3 flavors of sub-directories in this file, each with sample
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problems you can run with LAMMPS.
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lower-case directories = simple test problems for LAMMPS and its packages
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upper-case directories = more complex problems
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USER directory with its own sub-directories = tests for USER packages
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Each is discussed below.
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------------------------------------------
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Lower-case directories
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2006-09-28 03:50:55 +08:00
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Each of these sub-directories contains a sample problem you can run
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with LAMMPS. Most are 2d models so that they run quickly, requiring a
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few seconds to a few minutes to run on a desktop machine. Each
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problem has an input script (in.*) and produces a log file (log.*) and
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2012-01-13 03:12:10 +08:00
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(optionally) a dump file (dump.*) or image files (image.*) when it
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runs. Some use a data file (data.*) of initial coordinates as
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2012-08-12 03:15:14 +08:00
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additional input. Some require that you install one or more optional
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LAMMPS packages.
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2006-09-28 03:50:55 +08:00
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A few sample log file outputs on different machines and different
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numbers of processors are included in the directories to compare your
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answers to. E.g. a log file like log.crack.date.foo.P means it ran on
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P processors of machine "foo" with the dated version of LAMMPS. Note
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that these problems should get statistically similar answers when run
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on different machines or different numbers of processors, but not
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identical answers to those in the log of dump files included here.
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See the Errors section of the LAMMPS documentation for more
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discussion.
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2010-09-07 01:21:59 +08:00
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These are the sample problems and their output in the various
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sub-directories:
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2006-09-28 03:50:55 +08:00
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2007-06-23 07:41:35 +08:00
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colloid: big colloid particles in a small particle solvent, 2d system
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2010-08-20 08:22:52 +08:00
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comb: models using the COMB potential
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2006-09-28 03:50:55 +08:00
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crack: crack propagation in a 2d solid
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2007-06-23 07:41:35 +08:00
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dipole: point dipolar particles, 2d system
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2011-10-11 00:33:07 +08:00
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dreiding: methanol via Dreiding FF
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2010-09-01 08:39:17 +08:00
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eim: NaCl using the EIM potential
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2007-06-23 07:41:35 +08:00
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ellipse: ellipsoidal particles in spherical solvent, 2d system
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2008-03-01 09:13:35 +08:00
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flow: Couette and Poiseuille flow in a 2d channel
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2006-09-28 03:50:55 +08:00
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friction: frictional contact of spherical asperities between 2d surfaces
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2011-06-01 08:03:29 +08:00
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gpu: use of the GPU package for GPU acceleration
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2011-09-14 06:13:14 +08:00
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hugoniostat: Hugoniostat shock dynamics
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2006-09-28 03:50:55 +08:00
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indent: spherical indenter into a 2d solid
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2012-01-31 06:53:22 +08:00
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kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
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2007-02-13 01:24:44 +08:00
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meam: MEAM test for SiC and shear (same as shear examples)
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2006-09-28 03:50:55 +08:00
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melt: rapid melt of 3d LJ system
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micelle: self-assembly of small lipid-like molecules into 2d bilayers
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min: energy minimization of 2d LJ melt
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2010-09-07 00:47:23 +08:00
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msst: MSST shock dynamics
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2010-10-01 05:24:52 +08:00
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neb: nudged elastic band (NEB) calculation for barrier finding
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2007-06-23 07:41:35 +08:00
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nemd: non-equilibrium MD of 2d sheared system
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2006-09-28 03:50:55 +08:00
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obstacle: flow around two voids in a 2d channel
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peptide: dynamics of a small solvated peptide chain (5-mer)
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2008-07-25 22:47:38 +08:00
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peri: Peridynamic model of cylinder impacted by indenter
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2006-09-28 03:50:55 +08:00
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pour: pouring of granular particles into a 3d box, then chute flow
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2011-01-05 23:40:41 +08:00
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prd: parallel replica dynamics of vacancy diffusion in bulk Si
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2009-02-13 05:03:10 +08:00
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reax: RDX and TATB models using the ReaxFF
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2006-09-28 03:50:55 +08:00
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rigid: rigid bodies modeled as independent or coupled
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shear: sideways shear applied to 2d solid, with and without a void
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2010-10-02 00:17:41 +08:00
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srd: stochastic rotation dynamics (SRD) particles as solvent
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2011-01-05 23:40:41 +08:00
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tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si
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2006-09-28 03:50:55 +08:00
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Here is how you might run and visualize one of the sample problems:
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cd indent
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cp ../../src/lmp_linux . # copy LAMMPS executable to this dir
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lmp_linux < in.indent # run the problem
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2012-01-13 03:12:10 +08:00
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If you uncomment the dump atom (or dump custom or dump cfg) line(s) in
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the input script a dump.* file will be produced by the run. These can
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be animated using tools like VMD or AtomEye, or the xmovie tool
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described in the "Additional Tools" section of the LAMMPS
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documentation, e.g.
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% ../../tools/xmovie/xmovie -scale dump.indent
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If you uncomment the dump image line(s) in the input script a series
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of JPG images will be produced by the run. These can be viewed
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individually or turned into a movie or animated by tools like
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ImageMagick or QuickTime or various Windows-based tools. See the dump
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image doc page for more details. E.g. this Imagemagick command would
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create a GIF file suitable for viewing in a browser.
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2006-09-28 03:50:55 +08:00
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2012-01-13 03:12:10 +08:00
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% convert -loop 1 *.jpg foo.gif
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2010-09-07 01:21:59 +08:00
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------------------------------------------
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2012-08-12 03:15:14 +08:00
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Upper-case directories
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The COUPLE directory has examples of how to use LAMMPS as a library,
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either by itself or in tandem with another code or library. See the
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COUPLE/README file to get started.
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The ELASTIC directory has an example script for computing elastic
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constants, using a zero temperature Si example. See the
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ELASTIC/in.elastic file for more info.
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------------------------------------------
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USER directory
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2010-09-07 01:21:59 +08:00
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2012-08-12 03:15:14 +08:00
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The USER directory contains subdirectories of user-provided example
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scripts for ser packages. See the README files in those directories
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for more info. See the doc/Section_start.html file for more info
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about installing and building user packages.
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2010-09-07 01:21:59 +08:00
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