LAMMPS Users Manual30 Oct 2014 version

http://lammps.sandia.gov - Sandia National LaboratoriesCopyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.

Table of ContentsLAMMPS Documentation.............................................................................................................................1

30 Oct 2014 version.................................................................................................................................1Version info:.....................................................................................................................................1

1. Introduction.........................................................................................................................................41.1 What is LAMMPS......................................................................................................................41.2 LAMMPS features......................................................................................................................5General features................................................................................................................................5Particle and model types...................................................................................................................5Force fields........................................................................................................................................5Atom creation....................................................................................................................................6Ensembles, constraints, and boundary conditions............................................................................6Integrators.........................................................................................................................................7Diagnostics........................................................................................................................................7Output...............................................................................................................................................7Multi-replica models.........................................................................................................................7Pre- and post-processing...................................................................................................................7Specialized features..........................................................................................................................71.3 LAMMPS non-features...............................................................................................................81.4 Open source distribution.............................................................................................................91.5 Acknowledgments and citations...............................................................................................10

2. Getting Started...................................................................................................................................122.1 What's in the LAMMPS distribution........................................................................................122.2 Making LAMMPS....................................................................................................................132.3 Making LAMMPS with optional packages..............................................................................202.4 Building LAMMPS via the Make.py script..............................................................................252.5 Building LAMMPS as a library................................................................................................262.6 Running LAMMPS...................................................................................................................282.7 Command-line options..............................................................................................................292.8 LAMMPS screen output...........................................................................................................352.9 Tips for users of previous LAMMPS versions.........................................................................37

3. Commands.........................................................................................................................................383.1 LAMMPS input script...............................................................................................................383.2 Parsing rules..............................................................................................................................393.3 Input script structure.................................................................................................................403.4 Commands listed by category...................................................................................................413.5 Individual commands................................................................................................................42Fix styles.........................................................................................................................................43Compute styles................................................................................................................................44Pair_style potentials........................................................................................................................44Bond_style potentials......................................................................................................................45Angle_style potentials.....................................................................................................................45Dihedral_style potentials................................................................................................................46Improper_style potentials................................................................................................................46Kspace solvers................................................................................................................................46

4. Packages............................................................................................................................................484.1 Standard packages.....................................................................................................................484.2 User packages...........................................................................................................................49USER-ATC package.......................................................................................................................51

LAMMPS Users Manual

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Table of ContentsUSER-AWPMD package................................................................................................................51USER-CG-CMM package..............................................................................................................51USER-COLVARS package............................................................................................................52USER-CUDA package....................................................................................................................52USER-EFF package........................................................................................................................53USER-FEP package........................................................................................................................53USER-INTEL package...................................................................................................................54USER-LB package..........................................................................................................................54USER-MISC package.....................................................................................................................54USER-MOLFILE package..............................................................................................................54USER-OMP package......................................................................................................................55USER-PHONON package..............................................................................................................55USER-QMMM package.................................................................................................................55USER-REAXC package.................................................................................................................55USER-SPH package........................................................................................................................56

5. Accelerating LAMMPS performance................................................................................................575.1 Measuring performance............................................................................................................575.2 General strategies......................................................................................................................585.3 Packages with optimized styles................................................................................................595.4 Comparison of various accelerator packages............................................................................61

6. How-to discussions............................................................................................................................636.1 Restarting a simulation..........................................................