LAMMPS Authors

The core group of LAMMPS developers is at Sandia National Labs:

If you have a question about or suggestion for LAMMPS, the best place to start is by posting it to the LAMMPS mail list, so anyone can respond and the answer is archived. You may be referred to one of the individuals listed on this page if they are the best person to answer your question.

The following folks are responsible for significant contributions to the code, or other aspects of the LAMMPS development effort. Many of the packages they have written are somewhat unique to LAMMPS and the code would not be as general-purpose as it is without their expertise and efforts.

As discussed on the history page, LAMMPS originated as a cooperative project between DOE labs and industrial partners. Folks involved in the design and testing of the original version of LAMMPS were the following:

Here is a timeline for when various individuals contributed to a new feature or command or tool added to LAMMPS:

Apr14 fix qmmm for QM/MM coupling Axel Kohlmeyer (Temple U)
Mar14 kspace_modify collective for faster FFTs on BG/Q Paul Coffman (IBM)
Mar14 fix temp/csvr and fix oneway Axel Kohlmeyer (Temple U)
Feb14 pair peri/eps, compute dilatation/atom, compute plasticity/atom Rezwanur Rahman and John Foster (UTSA)
Jan14 MPI-IO options for dump and restart files Paul Coffman (IBM)
Nov13 USER-LB package for Lattice Boltzmann Francis Mackay and Colin Denniston (U Western Ontario)
Nov13 fix ti/rs and ti/spring Rodrigo Freitas (UC Berkeley)
Nov13 pair comb3 Ray Shan (Sandia), Tao Liang and Dundar Yilmaz (U Florida)
Nov13 write_dump and dump movie Axel Kohlmeyer (Temple U)
Sep13 xmgrace tool Vikas Varshney
Sep13 pair zbl Aidan Thompson and Stephen Foiles (Sandia)
Aug13 pair nm and variants Julien Devemy (ICCF)
Aug13 fix wall/lj1043 Jonathan Lee (Sandia)
Jul13 pair peri/ves Rezwan Rahman, JT Foster (U Texas San Antonio)
Jul13 pair tersoff/mod Vitaly Dozhdikov (JIHT of RAS)
Jul13 compute basal/atom Christopher Barrett,(Mississippi State)
Jul13 polybond tool Zachary Kraus (Georgia Tech)
Jul13 fix gld Stephen Bond and Andrew Baczewski (Sandia)
Jun13 pair nb3b/harmonic Todd Zeitler (Sandia)
Jun13 kspace_style pppm/stagger Stan Moore (Sandia)
Jun13 fix tune/kspace Paul Crozier (Sandia)
Jun13 long-range point dipoles Stan Moore (Sandia) and Pieter in 't Veld (BASF)
May13 compute msd/nongauss Rob Hoy
May13 pair list Axel Kohlmeyer (Temple U)
May13 triclinic support for long-range solvers Stan Moore (Sandia)
Apr13 dump_modify nfile and fileper Christopher Knight
Mar13 fix phonon Ling-Ti Kong (Shanghai Jiao Tong University)
Mar13 pair_style lj/cut/tip4p/cut Pavel Elkind (Gothenburg University)
Feb13 immediate variables in input script Daniel Moller (Autonomous University of Barcelona)
Feb13 fix species Ray Shan (Sandia)
Jan13 compute voronoi/atom Daniel Schwen
Nov12 pair_style mie/cut Cassiano Aimoli Petrobras (U Notre Dame)
Oct12 pair_style meam/sw/spline Robert Rudd (LLNL)
Oct12 angle_style fourier and fourier/simple and quartic Loukas Peristeras (Scienomics)
Oct12 dihedral_style fourier and nharmonic and quadratic Loukas Peristeras (Scienomics)
Oct12 improper_style fourier Loukas Peristeras (Scienomics)
Oct12 kspace_style pppm/disp for 1/r^6 Rolf Isele-Holder (Aachen University)
Oct12 moltemplate molecular builder tool Andrew Jewett (UCSB)
Sep12 pair_style lj/cut/coul/dsf and coul/dsf Trung Nguyen (ORNL)
Sep12 multi-level summation long-range solver Stan Moore, Stephen Bond, and Paul Crozier (Sandia)
Aug12 fix rigid/npt and fix rigid/nph Trung Nguyen (ORNL)
Aug12 Fortran wrapper on lib interface Karl Hammond (UT, Knoxville)
Aug12 kspace_modify diff for 2-FFT PPPM Rolf Isele-Holder (Aachen University), Stan Moore (BYU), Paul Crozier (Sandia)
Jun12 pair_style bop Don Ward and Xiaowang Zhou (Sandia)
Jun12 USER-MOLFILE package Axel Kohlmeyer (U Temple)
Jun12 USER-COLVARS package Axel Kohlmeyer (U Temple)
May12 read_dump Tim Sirk (ARL)
May12 improper_style cossq and ring Georgios Vogiatzis (CoMSE, NTU Athens)
May12 pair_style lcbop Dominik Wojt (Wroclaw University of Technology)
Feb12 PPPM per-atom energy/virial Stan Moore (BYU)
Feb12 Ewald per-atom energy/virial German Samolyuk (ORNL), Stan Moore (BYU)
Feb12 minimize forcezero linesearch Asad Hasan (CMU)
Feb12 pair_style beck Jon Zimmerman (Sandia)
Feb12 pair_style meam/spline Alex Stukowski (LLNL)
Jan12 pair_style kim Valeriu Smirichinski, Ryan Elliott, Ellad Tadmor (U Minn)
Jan12 dihedral_style table Andrew Jewett (UCSB)
Jan12 angle_style dipole Mario Orsi
Jan12 pair_style lj/smooth/linear Jon Zimmerman (Sandia)
Jan12 fix reax/c/bond Tzu-Ray Shan (Sandia)
Dec11 pair_style coul/wolf Yongfeng Zhang (INL)
Dec11 run_style verlet/split Yuxing Peng and Chris Knight (U Chicago)
Dec11 pair_style tersoff/table Luca Ferraro (CASPUR)
Nov11 per-atom energy/stress for reax/c Tzu-Ray Shan (Sandia)
Oct11 Fast Lubrication Dynamics (FLD) package Amit Kumar, Michael Bybee, Jonathan Higdon (UIUC)
Oct11 USER-OMP package Axel Kohlmeyer (Temple U)
Sep11 pair_style edip Luca Ferraro (CASPUR)
Aug11 USER-SPH package Georg Ganzenmuller (FIHSD, EMI, Germany)
Aug11 fix restrain Craig Tenney (Sandia)
Aug11 USER-CUDA package Christian Trott (U Tech Ilmenau)
Aug11 pair_style lj/sf Laurent Joly (U Lyon)
Aug11 bond_style harmonic/shift and harmonic/shift/cut Carsten Svaneborg
Aug11 angle_style cosine/shift and cosine/shift/exp Carsten Svaneborg
Aug11 dihedral_style cosine/shift/exp Carsten Svaneborg
Aug11 pair_style dipole/sf Mario Orsi
Aug11 fix addtorque and compute temp/rotate Laurent Joly (U Lyon)
Aug11 FFT support via FFTW3, MKL, ACML, KISSFFT libraries Axel Kohlmeyer (Temple U)
Jun11 pair_style adp Chris Weinberger (Sandia), Stephen Foiles (Sandia), Chandra Veer Singh (Cornell)
Jun11 Windows build option via Microsoft Visual Studio Ilya Valuev (JIHT, Moscow, Russia)
Jun11 antisymmetrized wave packet MD Ilya Valuev (JIHT, Moscow, Russia)
Jun11 dump image Nathan Fabian (Sandia)
May11 pppm GPU single and double Mike Brown (ORNL)
May11 pair_style lj/expand/gpu Inderaj Bains (NVIDIA)
2010 pair_style reax/c and fix qeq/reax Metin Aktulga (Purdue, now LBNL)
- DREIDING force field, pair_style hbond/dreiding, etc Tod Pascal (Caltech)
- fix adapt and compute ti for thermodynamic integration for free energies Sai Jayaraman (Sandia)
- pair_style born and gauss Sai Jayaraman (Sandia)
- stochastic rotation dynamics (SRD) via fix srd Jeremy Lechman (Sandia) and Pieter in 't Veld (BASF)
- ipp Perl script tool Reese Jones (Sandia)
- eam_database and createatoms tools Xiaowang Zhou (Sandia)
- electron force field (eFF) Andres Jaramillo-Botero and Julius Su (Caltech)
- embedded ion method (EIM) potential Xiaowang Zhou (Sandia)
- COMB potential with charge equilibration Tzu-Ray Shan (U Florida)
- fix ave/correlate Benoit Leblanc, Dave Rigby, Paul Saxe (Materials Design) and Reese Jones (Sandia)
- pair_style peri/lps Mike Parks (Sandia)
- fix msst Lawrence Fried (LLNL), Evan Reed (LLNL, Stanford)
- thermo_style custom tpcpu & spcpu keywords Axel Kohlmeyer (Temple U)
- fix rigid/nve, fix rigid/nvt Tony Sheh and Trung Dac Nguyen (U Michigan)
- public SVN & Git repositories for LAMMPS Axel Kohlmeyer (Temple U) and Bill Goldman (Sandia)
- compute heat/flux German Samolyuk (ORNL) and Mario Pinto (Computational Research Lab, Pune, India)
- pair_style yukawa/colloid Randy Schunk (Sandia)
- fix wall/colloid Jeremy Lechman (Sandia)
2009 fix imd for real-time viz and interactive MD Axel Kohlmeyer (Temple Univ)
- concentration-dependent EAM potential Alexander Stukowski (Technical University of Darmstadt)
- parallel replica dymamics (PRD) Mike Brown (Sandia)
- min_style hftn Todd Plantenga (Sandia)
- fix atc Reese Jones, Jon Zimmerman, Jeremy Templeton (Sandia)
- dump cfg Liang Wan (Chinese Academy of Sciences)
- fix nvt with Nose/Hoover chains Andy Ballard (U Maryland)
- pair_style lj/cut/gpu, pair_style gayberne/gpu Mike Brown (Sandia)
- pair_style lj96/cut, bond_style table, angle_style table Chuanfu Luo
- fix langevin tally Carolyn Phillips (U Michigan)
- compute heat/flux for Green-Kubo Reese Jones (Sandia), Philip Howell (Siemens), Vikas Varsney (AFRL)
- region cone Pim Schravendijk
- pair_style born/coul/long Ahmed Ismail (Sandia)
- fix ttm Paul Crozier (Sandia) and Carolyn Phillips (U Michigan)
- fix box/relax Aidan Thompson and David Olmsted (Sandia)
- ReaxFF potential Aidan Thompson (Sandia) and Hansohl Cho (MIT)
- compute cna/atom Liang Wan (Chinese Academy of Sciences)
2008 Tersoff/ZBL potential Dave Farrell (Northwestern U)
- peridynamics Mike Parks (Sandia)
- fix smd for steered MD Axel Kohlmeyer (U Penn)
- GROMACS pair potentials Mark Stevens (Sandia)
- lmp2vmd tool Axel Kohlmeyer (U Penn)
- compute group/group Naveen Michaud-Agrawal (Johns Hopkins U)
- USER-CG-CMM package for coarse-graining Axel Kohlmeyer (U Penn)
- cosine/delta angle potential Axel Kohlmeyer (U Penn)
- VIM editor add-ons for LAMMPS input scripts Gerolf Ziegenhain
- pair_style lubricate Randy Schunk (Sandia)
- compute ackland/atom Gerolf Ziegenhain
- kspace_style ewald/n, pair_style lj/coul, pair_style buck/coul Pieter in 't Veld (Sandia)
- AI-REBO bond-order potential Ase Henry (MIT)
- making LAMMPS a true "object" that can be instantiated multiple times, e.g. as a library Ben FrantzDale (RPI)
- pymol_asphere viz tool Mike Brown (Sandia)
2007 NEMD SLLOD integration Pieter in 't Veld (Sandia)
- tensile and shear deformations Pieter in 't Veld (Sandia)
- GayBerne potential Mike Brown (Sandia)
- ellipsoidal particles Mike Brown (Sandia)
- colloid potentials Pieter in 't Veld (Sandia)
- fix heat Paul Crozier and Ed Webb (Sandia)
- neighbor multi and communicate multi Pieter in 't Veld (Sandia)
- MATLAB post-processing scripts Arun Subramaniyan (Purdue)
- triclinic (non-orthogonal) simulation domains Pieter in 't Veld (Sandia)
- thermo_extract tool Vikas Varshney (Wright Patterson AFB)
- fix ave/time and fix ave/spatial Pieter in 't Veld (Sandia)
- MEAM potential Greg Wagner (Sandia)
- optimized pair potentials for lj/cut, charmm/long, eam, morse James Fischer (High Performance Technologies), David Richie and Vincent Natoli (Stone Ridge Technologies)
2006 fix wall/lj126 Mark Stevens (Sandia)
- Stillinger-Weber and Tersoff potentials Aidan Thompson and Xiaowang Zhou (Sandia)
- region prism Pieter in 't Veld (Sandia)
- fix momentum and recenter Naveen Michaud-Agrawal (Johns Hopkins U)
- multi-letter variable names Naveen Michaud-Agrawal (Johns Hopkins U)
- OPLS dihedral potential Mark Stevens (Sandia)
- POEMS coupled rigid body integrator Rudranarayan Mukherjee (RPI)
- faster pair hybrid potential James Fischer (High Performance Technologies, Inc), Vincent Natoli and David Richie (Stone Ridge Technology)
- breakable bond quartic potential Chris Lorenz and Mark Stevens (Sandia)
- DCD and XTC dump styles Naveen Michaud-Agrawal (Johns Hopkins U)
- grain boundary orientation fix Koenraad Janssens and David Olmsted (Sandia)
- pair_style lj/smooth potential Craig Maloney (UCSB)
- radius-of-gyration spring fix Naveen Michaud-Agrawal (Johns Hopkins U) and Paul Crozier (Sandia)
- self spring fix Naveen Michaud-Agrawal (Johns Hopkins U)
- EAM CoAl and AlCu potentials Kwang-Reoul Lee (KIST, Korea)
- cosine/squared angle potential Naveen Michaud-Agrawal (Johns Hopkins U)
- helix dihedral potential Naveen Michaud-Agrawal (Johns Hopkins U) and Mark Stevens (Sandia)
- Finnis/Sinclair EAM Tim Lau (MIT)
- dissipative particle dynamics (DPD) potentials Kurt Smith (U Pitt) and Frank van Swol (Sandia)
- TIP4P potential (4-site water) Ahmed Ismail and Amalie Frischknecht (Sandia)
2005 uniaxial strain fix Carsten Svaneborg (Max Planck Institute)
- compressed dump files Erik Luijten (U Illinois)
- cylindrical indenter fix Ravi Agrawal (Northwestern U)
- electric field fix Christina Payne (Vanderbilt U)
- AMBER <-> LAMMPS tool Keir Novik (Univ College London) and Vikas Varshney (U Akron)
- CHARMM <-> LAMMPS tool Pieter in 't Veld and Paul Crozier (Sandia)
- Morse bond potential Jeff Greathouse (Sandia)
- radial distribution functions Paul Crozier & Jeff Greathouse (Sandia)
- force tables for long-range Coulombics Paul Crozier (Sandia)
2004 targeted molecular dynamics (TMD) Paul Crozier (Sandia) and Christian Burisch (Bochum University, Germany)
- FFT support for SGI SCLS (Altix) Jim Shepherd (Ga Tech)
- lmp2cfg and lmp2traj tools Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)
- parallel tempering Mark Sears (Sandia)
earlier granular force fields and BC Leo Silbert & Gary Grest (Sandia)
- multi-harmonic dihedral potential Mathias Putz (Sandia)
- embedded atom method (EAM) potential Stephen Foiles (Sandia)
- msi2lmp tool Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)
- HTFN energy minimizer Todd Plantenga (Sandia)
- class 2 force fields Eric Simon (Cray)
- NVT/NPT integrators Mark Stevens (Sandia)
- rRESPA Mark Stevens & Paul Crozier (Sandia)
- Ewald and PPPM solvers Roy Pollock (LLNL)