lammps/examples
Steve Plimpton 8b0e5c66ea tweak the docs for the new fix numdiff command 2020-03-20 07:23:01 -06:00
..
ASPHERE Revert "use neighbor list exclusions instead of a zero cutoff" 2017-07-18 01:17:34 -04:00
COUPLE Fix typo 2020-03-14 13:57:48 +09:00
DIFFUSE more changes to ATM source and doc file 2018-08-06 20:49:05 +01:00
ELASTIC Added a script to calculate elastic compliance tensor 2016-04-12 01:28:58 +00:00
ELASTIC_T Added elastic constant example at finite temperature 2015-10-05 21:02:38 +00:00
HEAT Update DOI resolver 2020-03-12 16:53:24 +09:00
KAPPA Fix typos in examples folder 2017-03-05 21:10:33 -05:00
MC new fix halt command, other sundry small bug fixes 2016-10-18 13:11:40 -06:00
SPIN Commit2 JT 112219 2019-11-22 16:29:37 -07:00
TIP4P/gpu_dump Fix the example according to the convention 2019-12-19 16:44:32 +03:00
UNITS Fix typo 2020-03-14 13:57:48 +09:00
USER Merge pull request #1883 from evoyiatzis/master 2020-03-18 20:52:47 -04:00
VISCOSITY Fix more typos in examples 2017-03-07 00:57:23 -05:00
accelerate remove references to Make.py and USER-CUDA 2017-07-20 12:25:42 -04:00
airebo update reference date and examples for changes in REBO 2019-05-04 20:42:36 -04:00
atm update log files for airebo and atm examples 2018-11-28 14:28:20 -05:00
balance update logfiles for balance examples 2018-11-28 14:40:20 -05:00
body update log files for body examples 2018-11-28 14:46:47 -05:00
cmap update cmap example logfiles 2018-11-28 14:51:19 -05:00
colloid update logs for colloid example 2018-11-28 14:53:29 -05:00
comb update log files for comb examples 2018-11-28 15:38:11 -05:00
controller add input for controlling a wall for a slab 2018-12-11 05:43:19 -05:00
coreshell update log files for coreshell examples 2018-11-28 15:56:58 -05:00
crack update log files for crack and deposit examples 2018-11-28 16:01:42 -05:00
deposit update log files for crack and deposit examples 2018-11-28 16:01:42 -05:00
dipole update log files for dipole and dreiding example inputs. add running some MD steps for dreiding 2018-11-28 16:07:12 -05:00
dreiding update log files for dipole and dreiding example inputs. add running some MD steps for dreiding 2018-11-28 16:07:12 -05:00
eim update log files for eim example 2018-11-28 16:11:15 -05:00
ellipse update log files for ellipse and flow examples 2018-11-28 16:16:19 -05:00
fire one missing example 2020-01-29 17:48:58 +01:00
flow update log files for ellipse and flow examples 2018-11-28 16:16:19 -05:00
friction update log files for friction example 2018-11-28 18:42:48 -05:00
gcmc correct model comment and remove trailing whitespace 2019-09-25 14:33:07 -04:00
gjf add reference outputs to example input 2019-10-15 17:28:35 +02:00
granregion update log files for granregion hugoniostat and indent examples 2018-11-28 21:21:54 -05:00
granular optimize granular examples and include logs 2019-04-29 09:48:57 -04:00
hugoniostat Fix typo 2020-03-14 13:57:48 +09:00
hyper updated hyper examples 2020-01-14 11:14:48 -07:00
indent update log files for granregion hugoniostat and indent examples 2018-11-28 21:21:54 -05:00
kim Added logs for examples/kim 2019-08-07 16:14:22 -05:00
latte small changes to last LATTE PR, including xControl to upper case 2018-06-25 17:43:31 -06:00
meam update examples for removal of reax and meam 2018-12-10 15:16:34 -05:00
melt update log files for melt and micelle example 2018-11-29 14:05:28 -05:00
message add message quit protocol, to allow for non-quantum MD steps 2019-06-18 14:30:30 -06:00
micelle update micelle example for improved reproducibility 2019-04-02 22:32:15 -04:00
min update log files for min, msst, nb3b, nemd, and obstacle examples 2018-11-29 14:13:11 -05:00
mscg new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
msst update log files for min, msst, nb3b, nemd, and obstacle examples 2018-11-29 14:13:11 -05:00
nb3b update log files for min, msst, nb3b, nemd, and obstacle examples 2018-11-29 14:13:11 -05:00
neb minor changes to NEB doc pages and examples 2017-06-20 08:19:23 -06:00
nemd update log files for min, msst, nb3b, nemd, and obstacle examples 2018-11-29 14:13:11 -05:00
numdiff Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h 2020-03-09 10:33:04 -06:00
obstacle update log files for min, msst, nb3b, nemd, and obstacle examples 2018-11-29 14:13:11 -05:00
peptide update log files for peptide, peri, pour and python examples 2018-11-29 14:51:25 -05:00
peri update log files for peptide, peri, pour and python examples 2018-11-29 14:51:25 -05:00
pour update log files for peptide, peri, pour and python examples 2018-11-29 14:51:25 -05:00
prd adapt example inputs for TAD and PRD to the change in compute coord/atom 2017-01-10 13:41:35 -05:00
python Update example 2019-09-12 13:53:29 -04:00
qeq update log files for qeq and rdf-adf examples 2018-11-29 15:15:14 -05:00
rdf-adf update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
reax Fix typo 2020-03-14 13:57:48 +09:00
rerun rename output files to correctly match the used version 2020-01-11 16:12:58 -05:00
rigid Minor tweaks to in.rigid.gravity example 2020-01-06 21:26:34 -07:00
shear update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
snap Fixed error in compute snap for quadratic and add log files for regression testing 2019-12-02 18:30:38 -07:00
srd update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
steinhardt Added log files and updated README 2019-09-13 15:59:25 -06:00
streitz update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
tad adapt example inputs for TAD and PRD to the change in compute coord/atom 2017-01-10 13:41:35 -05:00
threebody update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
vashishta update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
voronoi update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples 2018-11-29 18:22:18 -05:00
wall enhanced stochastic wall example 2020-01-14 13:20:35 -07:00
README tweak the docs for the new fix numdiff command 2020-03-20 07:23:01 -06:00

README

LAMMPS example problems

There are 3 flavors of sub-directories in this file, each with sample
problems you can run with LAMMPS.

lower-case directories = simple test problems for LAMMPS and its packages
upper-case directories = more complex problems
USER directory with its own sub-directories = tests for USER packages

Each is discussed below.

------------------------------------------

Lower-case directories

Each of these sub-directories contains a sample problem you can run
with LAMMPS.  Most are 2d models so that they run quickly, requiring a
few seconds to a few minutes to run on a desktop machine.  Each
problem has an input script (in.*) and produces a log file (log.*) and
(optionally) a dump file (dump.*) or image files (image.*) or movie
(movie.mpg) when it runs.  Some use a data file (data.*) of initial
coordinates as additional input.  Some require that you install one or
more optional LAMMPS packages.

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.date.foo.P means it ran on
P processors of machine "foo" with the dated version of LAMMPS.  Note
that these problems should get statistically similar answers when run
on different machines or different numbers of processors, but not
identical answers to those in the log of dump files included here.
See the Errors section of the LAMMPS documentation for more
discussion.

Most of the example input scripts have commented-out lines that
produce dump snapshots of the running simulation in any of 3 formats.

If you uncomment the dump command in the input script, a text dump
file will be produced, which can be animated by various visualization
programs (see http://lammps.sandia.gov/viz.html) such as Ovito, VMD,
or AtomEye.

If you uncomment the dump image command in the input script, and
assuming you have built LAMMPS with a JPG library, JPG snapshot images
will be produced when the simulation runs.  They can be quickly
post-processed into a movie using commands described on the dump image
doc page.

If you uncomment the dump movie command in the input script, and
assuming you have built LAMMPS with the FFMPEG library, an MPG movie
will be produced when the simulation runs.  The movie file can be
played using various viewers, such as mplayer or QuickTime.

Animations of many of these examples can be viewed on the Movies
section of the LAMMPS WWW Site.

These are the sample problems and their output in the various
sub-directories:

accelerate: use of all the various accelerator packages
airebo:   polyethylene with AIREBO potential
atm:      Axilrod-Teller-Muto potential
balance:  dynamic load balancing, 2d system
body:     body particles, 2d system
cmap:     CMAP 5-body contributions to CHARMM force field
colloid:  big colloid particles in a small particle solvent, 2d system
comb:     models using the COMB potential
coreshell: adiabatic core/shell model
controller: use of fix controller as a thermostat
crack:    crack propagation in a 2d solid
deposit:  deposition of atoms and molecules onto a 3d substrate
dipole:   point dipolar particles, 2d system
dreiding: methanol via Dreiding FF
eim:      NaCl using the EIM potential
ellipse:  ellipsoidal particles in spherical solvent, 2d system
flow:     Couette and Poiseuille flow in a 2d channel
friction: frictional contact of spherical asperities between 2d surfaces
gcmc:     Grand Canonical Monte Carlo (GCMC) via the fix gcmc command
gjf:      use of fix langevin Gronbech-Jensen/Farago option
granregion: use of fix wall/region/gran as boundary on granular particles
hugoniostat: Hugoniostat shock dynamics
hyper:    global and local hyperdynamics of diffusion on Pt surface
indent:   spherical indenter into a 2d solid
kim:      use of potentials in Knowledge Base for Interatomic Models (KIM)
latte:    use of LATTE density-functional tight-binding quantum code
meam:     MEAM test for SiC and shear (same as shear examples)
melt:     rapid melt of 3d LJ system
message:  client/server coupling of 2 codes
micelle:  self-assembly of small lipid-like molecules into 2d bilayers
min:      energy minimization of 2d LJ melt
mscg:     parameterize a multi-scale coarse-graining (MSCG) model
msst:     MSST shock dynamics
nb3b:     use of nonbonded 3-body harmonic pair style
neb:      nudged elastic band (NEB) calculation for barrier finding
nemd:     non-equilibrium MD of 2d sheared system
numdiff: numerical difference computation of forces
obstacle: flow around two voids in a 2d channel
peptide:  dynamics of a small solvated peptide chain (5-mer)
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 vacancy diffusion in bulk Si
python:   use of PYTHON package to invoke Python code from input script
qeq:      use of QEQ package for charge equilibration
reax:     RDX and TATB and several other models using ReaxFF
rerun:    use of rerun and read_dump commands
rigid:    rigid bodies modeled as independent or coupled
shear:    sideways shear applied to 2d solid, with and without a void
snap:     examples for using several bundled SNAP potentials
srd:      stochastic rotation dynamics (SRD) particles as solvent
steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom
streitz:  Streitz-Mintmire potential for Al2O3
tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
threebody: regression test input for a variety of manybody potentials
vashishta: models using the Vashishta potential
voronoi:  Voronoi tesselation via compute voronoi/atom command
wall:     use of reflective walls with different stochastic models

Here is how you might run and visualize one of the sample problems:

cd indent
cp ../../src/lmp_mpi .           # copy LAMMPS executable to this dir
lmp_mpi -in in.indent              # run the problem

Running the simulation produces the files {dump.indent} and
{log.lammps}.

If you uncomment the dump image line(s) in the input script a series
of JPG images will be produced by the run.  These can be viewed
individually or turned into a movie or animated by tools like
ImageMagick or QuickTime or various Windows-based tools.  See the dump
image doc page for more details.  E.g. this Imagemagick command would
create a GIF file suitable for viewing in a browser.

% convert -loop 1 *.jpg foo.gif

------------------------------------------

Upper-case directories

The ASPHERE directory has examples of how to model aspherical
particles with or without solvent, in 3 styles LAMMPS provides.
Namely point ellipsoids, rigid bodies, and generalized aspherical
bodies built from line/triangle surface facets in 2d/3d.  See the
ASPHERE/README file to get started.

The COUPLE directory has examples of how to use LAMMPS as a library,
either by itself or in tandem with another code or library.  See the
COUPLE/README file to get started.

The ELASTIC directory has an example script for computing elastic
constants at zero temperature, using an Si example.  See the
ELASTIC/in.elastic file for more info.

The ELASTIC_T directory has an example script for computing elastic
constants at finite temperature, using an Si example.  See the
ELASTIC_T/in.elastic file for more info.

The HEAT directory has example scripts for heat exchange algorithms
(e.g. used for establishing a thermal gradient), using two different
methods.  See the HEAT/README file for more info.

The KAPPA directory has example scripts for computing the thermal
conductivity (kappa) of a LJ liquid using 5 different methods.  See
the KAPPA/README file for more info.

The MC directory has an example script for using LAMMPS as an
energy-evaluation engine in a iterative Monte Carlo energy-relaxation
loop.

The TIP4P directory has an example for testing forces computed on a
GPU.

The UNITS directory contains examples of input scripts modeling the
same Lennard-Jones liquid model, written in 3 different unit systems:
lj, real, and metal.  So that you can see how to scale/unscale input
and output values read/written by LAMMPS to verify you are performing
the same simulation in different unit systems.

The USER directory contains subdirectories of user-provided example
scripts for ser packages.  See the README files in those directories
for more info.  See the doc/Section_start.html file for more info
about installing and building user packages.

The VISCOSITY directory has example scripts for computing the
viscosity of a LJ liquid using 4 different methods.  See the
VISCOSITY/README file for more info.