User-contributed LAMMPS input scripts and howto explanations

This page is for user-contributed content of interest to other LAMMPS users. The intent is to provide a forum for anyone to illustrate how they do something with LAMMPS, so that others can learn or ask questions. Or use it as a starting point for something they wish to do.

If you wish to contribute an entry, email the following info and files to either the LAMMPS mail list at "lammps-users at", or to one of the developers, at a level of detail similar to what is shown below.

Please use the following style of file names for consistency:


16 Sep 2016 Create atoms on lattice with variable spacing Axel Kohlmeyer akohlmey at howto.txt, box.pnm
11 Jun 2014 Graphene patch generator - usage: lmp_machine -v n -v m < in.graphene Evgeni Penev epenev at in.graphene
31 Jan 2014 include only 1-4 special interactions in the LJ potential Orestis Alexiadis orestis at in.NoVDW
10 Jan 2012 Test LAMMPS PPPM implementation by recalculating the Madelung Constant Jan-Michael Carrillo janmikel at in.Madelung, data.Madelung, Madelung.pdf
10 Jan 2012 Single LJ particle langevin dynamics Jan-Michael Carrillo janmikel at in.SingleParticle, data.SingPart, r2_vs_dt.jpg
10 Jan 2012 DPD thermostated liquid of LJ chains sheared between (111) fcc walls Laurent Joly laurent.joly at in.shear,, dump.0.jpg, dump.200000.jpg
10 Jan 2012 Energy of void in fcc copper crystal under uni-axial deformation (tensile) Qing Peng at in.Cu_void_tensile, dump1d13.jpg
10 Jan 2012 capillary filling of a CNT with water Laurent Joly laurent.joly at in.cnt,, n30.jpg
16 Sep 2011 store a min or max value over the course of a run Steve Plimpton sjplimp at minmax.txt
15 Sep 2011 A script to determine C44, same procedure for C11 and C12 Raouf Mbarki rmbarki at in.elastic_NVT_Shear, Readme_Elastic_constants.txt
8 Aug 2011 heated Brownian particle Laurent Joly laurent.joly at in.brown,, fix_ave_sph.cpp, fix_ave_sph.h
8 Aug 2011 DPD, counter-flowing Poiseuille flow Litvinov Sergey slitvinov at in.dpd,, av.jpg
21 Oct 2010 Two-phase simulation for calculation of melting line (aluminum) Sergey Starikov starikov at in.two_phase_simulation, al_melt.jpg
18 Oct 2010 Dynamics of void growth in aluminum melt Vasily Pisarev pisarevvv at,, alcu.foiles.eam.alloy, surface.jpg
2 Oct 2010 triangular patchy particles with fix rigid command Steve Plimpton sjplimp at in.tri, data.tri,, image.jpg
2 Oct 2010 patchy bucky-ball simulation with fix rigid command Steve Plimpton sjplimp at in.bucky, data.bucky,, bucky.jpg