LAMMPS Users Manual15 May 2015 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

15 May 2015 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................................................................................................272.6 Running LAMMPS...................................................................................................................282.7 Command-line options..............................................................................................................302.8 LAMMPS screen output...........................................................................................................362.9 Tips for users of previous LAMMPS versions.........................................................................37

3. Commands.........................................................................................................................................393.1 LAMMPS input script...............................................................................................................393.2 Parsing rules..............................................................................................................................403.3 Input script structure.................................................................................................................413.4 Commands listed by category...................................................................................................423.5 Individual commands................................................................................................................43Fix styles.........................................................................................................................................44Compute styles................................................................................................................................45Pair_style potentials........................................................................................................................45Bond_style potentials......................................................................................................................46Angle_style potentials.....................................................................................................................47Dihedral_style potentials................................................................................................................47Improper_style potentials................................................................................................................47Kspace solvers................................................................................................................................48

4. Packages............................................................................................................................................494.1 Standard packages.....................................................................................................................494.2 User packages...........................................................................................................................51USER-ATC package.......................................................................................................................52

LAMMPS Users Manual

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Table of ContentsUSER-AWPMD package................................................................................................................52USER-CG-CMM package..............................................................................................................53USER-COLVARS package............................................................................................................53USER-CUDA package....................................................................................................................54USER-EFF package........................................................................................................................54USER-FEP package........................................................................................................................55USER-INTEL package...................................................................................................................55USER-LB package..........................................................................................................................55USER-MISC package.....................................................................................................................55USER-MOLFILE package..............................................................................................................56USER-OMP package......................................................................................................................56USER-PHONON package..............................................................................................................56USER-QMMM package.................................................................................................................56USER-REAXC package.................................................................................................................57USER-SPH package........................................................................................................................57

5. Accelerating LAMMPS performance................................................................................................585.1 Measuring performance............................................................................................................585.2 General strategies......................................................................................................................595.3 Packages with optimized styles................................................................................................605.4 Comparison of various accelerator packages............................................................................62

6. How-to discussions............................................................................................................................646.1 Restarting a simulation............................................................