LAMMPS WWW Site

Previous LAMMPS Items

  • (12/12) Significant features added to LAMMPS in the last quarter of 2012 include file-style variables, compute inertia/molecule, pair_style mie/cut, enhanced fix gcmc for molecules, pair_style mean/sw/spline, angle_style fourier, angle_style fourier/simple, angle_style quartic, dihedral_style fourier, dihedral_style nharmonic, dihedral_style quadratic, improper_style fourier, various improvements to the new kspace_style msm, an extension of kspace_style pppm to enable grid communication even when running on tiny sub-domains per processor, kspace_style pppm/disp for long-range LJ interactions, and the moltemplate molecular pre-processing package. See authors here and details here.
  • (11/12) Released a molecular version of GCMC.
  • (10/12) Added the moltemplate molecular builder tool to the LAMMPS distro.
  • (9/12) Significant features added to LAMMPS in the third quarter of 2012 include a 2-FFT option for kspace_style pppm, a new multilevel summation method long-range solvers kspace_style msm, fix rigid/npt and fix rigid/nph, a new Fortran wrapper on the LAMMPS library, compute erotate/sphere/atom, compute contact/atom, pair_style lj/cut/coul/dsf and coul/dsf, and a simplification of the Python interface to LAMMPS that now works entirely thru shared libraries. See authors here and details here.
  • (8/12) Added GPU benchmark data for the Titan Development supercomputer at ORNL (used to be Jaguar), with timings on up to 512 GPU-enabled nodes.
  • (8/12) Added constant pressure options for simlulating rigid bodies in the NPT or NPH ensembles, via the fix rigid/npt and fix rigid/nph commands.
  • (6/12) Significant features added to LAMMPS in the second quarter of 2012 include an option to have both kinds of restart file output simultaneously, compute group/group with kspace option, pair_style lcbop, fix restrain for bonds and angles, improper_style cossq, improper_style ring, fix colvars command and a USER-COLVARS package, read_dump command, added optional variable dependence to many commands, rerun command, USER-MOLFILE package and dump molfile command, faster TIP4P water potential, fix balance, fix rigid input of user-defined moments of inertia for overalpped rigid bodies, granular rigid bodies with the correct effective mass in the GRANULAR package, and pair_style bop. See authors here and details here.
  • (6/12) Added a static and dynamic load balance via the balance and fix balance commands, for use with problems where particles do not fill the simulation box uniformly.
  • (6/12) Added rerun and read_dump commands to allow dump files to be reprocessed by LAMMPS.
  • (5/12) Added a USER-COLVARS package and fix colvars command to interface LAMMPS to an open-source collective variables package for the calculation of potentials of mean force (PMFs) in various scenarios.
  • (3/12) Significant features added to LAMMPS in the first quarter of 2012 include pair_style lj/smooth/linear, fix reax/c/bonds, angle_style dipole, dihedral_style table, more GPU-enabled pair styles in the GPU package, quit command, pair_style kim, pair_style meam/spline, pair_style beck, new forcezero linesearch method for minimization, change_box command, balance command, per-atom energy and virial tabulation for KSpace solvers, reworking of the accuracy criteria for Kspace solvers, and a general capability for building for Windows with packages, using Visual Studio. See authors here and details here.
  • (2/12) Added per-atom energy and virial tallying to the long-range PPPM and Ewald solvers used via the kspace_style command.
  • (1/12) Added a pair_style kim to support use of potentials archived by the Knowlegebase of Interatomic Models (KIM) project.
  • (12/11) Significant features added to LAMMPS in the fourth quarter of 2011 include per-atom energy/stress with pair style reax/c, USER-OMP package, atom_style line and tri for aspherical particles, pair_style line/lj and tri/lj, FLD package for Fast Lubrication Dynamics, pair_style gauss/cut, pair_style coul/diel, OpenCL support in the GPU package, run_style verlet/split, partition command, processors part, grid, numa options, pair_style coul/wolf, and pair_style born/coul/wolf. See authors here and details here
  • (12/11) Added a run_style verlet/split command to allow a simulation with long-range Coulombics (PPPM) to be split across 2 partitions of processors to boost performance when the FFTs in PPPM become a bottleneck on large numbers of processors.
  • (10/11) Added a Fast Lubrication Dynamics package (FLD, fast form of Stokesian Dynamics), which can be run in explicit or implicit mode. This is due to contributions from Amit Kumar and Michael Bybee from Jonathan Higdon's group at UIUC. See the new pair_style lubricateU command for more details.
  • (10/11) Added line segment and triangular particle types, so that faceted rigid bodies can be modeled in 2d and 3d. See the new pair_style tri/lj command for more details.
  • (10/11) Release of the USER-OMP package which provides OpenMP accelerated versions of nearly all pair styles and dihedral styles, as well as some fixes, to enable running in multi-threaded, shared-memory mode on the cores of a multicore processor. See this section of the manual for details.
  • (9/11) Significant features added to LAMMPS in the third quarter of 2011 include broader 3rd-party FFT support including KISSFFT as a native LAMMPS FFT, single-precision FFTs for PPPM, fix addtorque, compute temp/rotate, bond_style harmonic/shift and harmonic/shift/cut, angle_style cosine/shift and cosine/shift/exp, dihedral_style cosine/shift/exp, pair_style lj/sf, USER-CUDA package, package command, doc/Developer.pdf, fix restrain, fix gcmc, USER-SPH package, pair_style lj/cubic, fix nphug, and pair_style edip. See authors here and details here
  • (8/11) Release of the USER-SPH package which implements smoothed particle hydrodynamics (SPH) in LAMMPS. See these movies and this user's guide for more details.
  • (8/11) Release of the USER-CUDA package which provides accelerated versions for NVIDIA GPUs of 28 pair styles, 14 fixes, and 4 computes, with the ability to run an input script entirely on the GPU(s) until a timestep on which CPU calculations are required. See this section of the manual for details.
  • (8/11) Added a USER-MISC package to make it simpler and quicker to add new single-file features contributed by users to the main LAMMPS distribution. See this page for guidelines on how to submit code for a new feature.
  • (8/11) Added support for the FFTW3 package as well as KISSFFT (which requires no link to an external FFT library), when using PPPM for long-range Coulombics.
  • (6/11) Significant features added to LAMMPS in the second quarter of 2011 include atom_style sphere and ellipsoid, PPPM support added to GPU pacakge, pair_style rebo, system option with shell command, compute slice, dump image, USER-AWPMD package, and pair_style adp. See authors here and details here
  • (6/11) Option to build LAMMPS from C++ source on a Windows box via Microsoft Visual Studio.
  • (6/11) New dump image command for writing out ray-traced JPG or PPM image files from a running simulation.
  • (3/11) Significant features added to LAMMPS in the first quarter of 2011 include 64-bit integers for atom and timestep count, temperature-accelerated dynamics (TAD), pair_style lj/charmm/coul/long/gpu, -var variables with multiple strings on command-line, ReaxFF examples, upgrades to the COMB and MEAM and PeriDynamics and eFF and AIREBO potentials, compute cluster/atom, option to calculate neighbors of ghost atoms, and fix langevin zero. See authors here and details here
  • (1/11) New tad command for performing temperature accelerated dynamics (TAD) in multi-replica mode.
  • (12/10) New commands or new options on existing commands added to LAMMPS in last quarter of 2010 include a capability for reading restart files in parallel, dump_modify sort, couple dir added to distribution with examples of coupling LAMMPS to other codes via its library interface, nudged elastic band (NEB), min_style fire and quickmin, stochastic rotation dynamics (SRD), pair_style born and pair_style gauss, added variables as args to various commands like fix wall, gmask()/rmask()/grmask() options for atom-style variables, compute pair, compute atom/molecule, enhanced fix adapt for thermodyanmic integration, support for DREIDING force field with pair_style hbond/drieding, angle_style cosine/periodic, improper_style umbrella, new C-based version of the ReaxFF as pair_style reax/c, fix ave/spatial for 2d and 3d binning, fix wall/srd, Python wrapper on LAMMPS in python dir of distribution enabling real-time viz, plotting, GUI interaction, enhanced if/then/elif command, fix external, and enhanced GPU/CUDA support. See details here.
  • (11/10) Added a Python wrapper to the LAMMPS library interface. This allows LAMMPS to be driven from Python, either by a script or interactively, either in serial or parallel. It also allows LAMMPS to be hooked to a GUI, or real-time plotting and visualization. See this section for details.
  • (10/10) New C-based version of ReaxFF force field, available as pair_style reax/c command.
  • (10/10) Added support for DREIDING force field
  • (10/10) Added a stochastic rotation dynamics (SRD) capability as a coarse-grained solvent model.
  • (9/10) Release of a nudged elastic band (NEB) capability, run in multi-replica mode. See the neb, fix neb commands and the multi-replica section of the manual for details.
  • (9/10) Added a interatomic potentials section to the benchmark page to provide some comparisons of the relative cost of various potentials, as implemented in LAMMPS.
  • (9/10) Added a "couple" directory to the distribution which has some simple examples of coupling two applications together, using LAMMPS as a library. The other codes coupled to are Quest and SPPARKS for quantum DFT and kinetic MC. See the 23 Sept 2010 patch for more details.
  • (9/10) Release of 10 Sept 2010 version of LAMMPS. New commands or new options on existing commands include Parinello-Rahman dynamics for general triclinic boxes, charge-optimized many-body (COMB) potential, compute centro atom for non-fcc lattices, create_atoms random, delete_atoms compress, dump frequency variables using ramp(), stagger(), logfreq(), dump modify first, electron force field (eFF) user package, embedded ion method (EIM) potential, fix adapt, fix ave/correlate, fix ave/time and fix ave/histo on arrays, fix evaporate molecule, fix heat region, fix msst, fix rigid/nve, fix rigid/nvt, fix store/state, fix viscosity and fix thermal/conductivity for atom swaps of unequal mass, fix wall reflect for moving walls, if and run every options using multiple commands, logical math operators in variables, major reworking of fix nvt/npt/nph commands, pair_style dpd/stat, pair_style peri/lps, processors command wildcard, reformulation of compute heat/flux, region delete, special_bonds angle, upgraded GPU package, variable option added to many commands, e.g. fix setforce, fix addforce, fix indent, and fix efield. See details here.
  • (9/10) Andres Jaramillo-Botero (Caltech), with help from Julius Su, has implemented the Goddard group's electron force field (eFF) model in LAMMPS as a user-eff package. This is the first force field in LAMMPS that allows modeling of electons. See the 6 Sept 2010 patch for more details.
  • (9/10) Xiaowang Zhou (Sandia) has added his embedded ion method (EIM) potential, suitable for modeling ionic compounds.
  • (8/10) Tzu-Ray Shan (U Florida) has added the Charge-Optimized Many-Body (COMB) potential and its charge-equilibration procedure to LAMMPS, suitable for a variety of metals and semiconductors and their oxides.
  • (4/10) If you have an hour of spare time or suffer from insomnia, listen to a PodCast interview of LAMMPS developer Steve Plimpton, by Brock Palen and Jeff Squyres who run the RCE PodCast, discussing LAMMPS and related HPC issues. My family was suitably impressed; they say I have the perfect face for radio.
  • (4/10) Public SVN and Git access to LAMMPS source code repository, making it easier for users to stay up-to-date with LAMMPS bug fixes and new features. See the LAMMPS download page for details.
  • (4/10) Reformulation of Nose/Hoover dynamics, including addition of Parinello/Rahman NPT dynamics for box size and box shape degrees-of-freedom in triclinic geometries. Energy minimization can now also include box shape changes.
  • (2/10) First LAMMPS workshop, held in Albuquerque, NM, 24-26 Feb 2010.
  • (1/10) Release of 15 Jan 2010 version of LAMMPS. New commands or new options on existing commands include Nose/Hoover chains in fix nvt, angle_style table, atom_modify sort, atom_style colloid, bond_style table, communicate vel, compute angle/local, compute bond/local, compute com, compute com/molecule, compute dihedral/local, compute gyration, compute gyration/molecule, compute improper/local, compute msd, compute msd/molecule, compute pair/local, compute property/atom, compute property/local, compute property/molecule, compute rdf, dump cfg, dump local, dynamic regions, fix ave/histo, fix move, fix store/coord, fix store/force, fix wall/colloid, fix wall/harmonic, fix wall/region, min_style htfn, pair_style dsmc, pair_style gayberne/gpu, pair_style lj/cut/gpu, pair_style lj96/cut, pair_style yukawa/colloid, prd, user atc package, user cd-eam package, user-imd package. See details here.
  • (11/09) Added SourceForge mail list archives to the LAMMPS mail list page, so they can be more easily browsed and searched.
  • (11/09) Real-time visualization by hooking LAMMPS to VMD via a socket connection. See the fix imd command.
  • (10/09) Added first accelerated dynamics technique to LAMMPS, namely the parallel replica dynamics (PRD) method of Art Voter, which can be invoked via the prd commmand.
  • (10/09) Added a pre-built Windows executable for LAMMPS to the download page.
  • (9/09) Addition of an atomic-to-continuum package for performing simulations that couple continuum finite elements to atoms.
  • (8/09) Addition of first GPU-enabled pair_styles: pair_style lj/cut/gpu and pair_style gayberne/gpu.
  • (7/09) Release of 7 Jul 2009 version of LAMMPS. Enhanced features include improvements to the energy minimizer, per-type and per-atom mass and size/shape, self-documenting format for dump files, and a more general fix rigid allowing for rigid bodies containing finite-size particles. New commands or new options on existing commands include compute heat/flux for Green-Kubo thermal conductivity, compute cna/atom, pair_style reax, fix box/relax, group delete, fix deform wiggle, fix evaporate, fix ttm, compute reduce/region, compute temp/profile, pair_style born/coul/long, and fix reax/bonds. See details here.
  • (2/09) Addition of ReaxFF potentials with new pair_style reax command.
  • (1/09) Release of 9 Jan 2009 version of LAMMPS. New features include a reworking of how variables and computes keep track of when they were invoked so as to be current between simulation runs, a new Peridynamics package for mesoscale modeling, auto-adjusting of the PPPM stencil when large numbers of processors are used, and an upgrade to the Hertzian granular pair_style for polydisperse systems. New commands or new command options include communicate cutoff, pair_style tersoff/zbl, fix indent plane fix wall/lj93 velocity, delete_atoms porosity, special_bonds options, fix bond/create, and fix bond/break. See details here.
  • (7/08) Addition of particle-based Peridynamics continuum model with new atom_style and force field.
  • (5/08) Posted some benchmark numbers for LAMMPS running on a Dell desktop box with dual quad-core Intel Xeon chips.
  • (5/08) Release of 21 May 2008 version of LAMMPS. New features include a revamping of how temperatures are computed with bias velocities subtracted and how they work with various thermostats, and a more robust line-search and stopping criteria in energy minimization. New commands added are angle_style cosine/delta, compute group/group, compute reduce, fix temp/berendsen, fix press/berendsen, fix nve/sphere, fix nvt/sphere, fix npt/sphere, compute temp/com, compute temp/sphere, compute erotate/sphere, compute erotate/asphere, fix thermal/conductivity, pair_style lj/gromacs, pair_style lj/gromacs/coul/gromacs, and fix bond/swap. The delete_atoms overlap command was enhanced. Two new tools were added: a lmp2vmd tool for post-processing to VMD format and a directory of Python post-processing scripts. Two USER packages were also added: a USER-CG-CMM package for coarse-grained models and a USER-SMD package for steered MD. See details here.
  • (1/08) Release of 22 Jan 2008 version of LAMMPS. New features include revamped LAMMPS output options for thermodynamic and dump output, thermo_style custom and dump custom can now access computes, fixes, and variables directly, new enhanced versions of the fix ave/time, fix ave/spatial, and fix ave/atom commands, per-atom energy and virial tabulations for all pair and many-body potentials and fixes that invoke internal constraints, and a new easier-to-use variable formula syntax. New commands added are fix dt/reset, pair_style lubricate, pair coul/debye, fix coord/original, compute pe/atom, compute stress/atom, compute sum, pair_style resquared, fix viscosity, and compute displace/atom. Deprecated commands are "fix gran/diag", "compute epair/atom", "compute ebond/atom", "compute variable/atom", "compute variable", "compute sum/atom", and "compute attribute/atom". See details here.
  • (10/07) Release of 5 Oct 2007 version of LAMMPS. New features include displace_box, change_box, compute ebond/atom, changes to 2d pressure computation, rigid bodies with fix deform, pair_style airebo, fix nve/limit, fix ave/atom, compute attribute/atom, compute sum/atom, user-contributed packages, pair_style hybrid/overlay for superposing pairwise potentials, kspace_style ewald/n for long-range dispersion contributions from 1/r^6 LJ terms, pair_style lj/coul, pair_style buck/coul, compute ackland/atom. See details here.
  • (6/07) Release of 22 Jun 2007 version of LAMMPS. New features include static and dynamic non-orthogonal simulation boxes (triclinic symmetry), fix heat, if command, new Finnis/Sinclair EAM potentials, displace_atoms random, new set options, create_atoms single, compute coord/atom, fix ave/time, fix ave/spatial, variable atom, new COLLOID package with pair colloid potential and neighbor and communication options to support it, new DIPOLE package for point-dipole particles with pair dipole/cut, new ASPHERE package for ellipsoidal particles with a GayBerne potential and aspherical particle integrators to support it, NEMD simulations via fix deform and fix nvt/sllod and compute temp/deform, and tools/pymol_asphere for ellipsoidal particles. See details here.
  • (3/07) LAMMPS now has support for triclinic (non-orthogonal) simulation boxes. See details here for the 7Mar07 patch. Thanks to Pieter in 't Veld (Sandia) for his efforts to help add this capability.
  • (2/07) Release of 12 Feb 2007 version of LAMMPS. New features include Tersoff, Stillinger-Weber, and MEAM (modified EAM) potentials; non-orthogonal lattices; fix wall/lj126; fix deposit; uloop variables; removal of global variables so that LAMMPS can be instantiated multiple times as a library; optimized versions of lj/cut, eam, morse, and lj/charmm/coul/long pair potentials; compute command which now encompasses temperature, pressure, and per-atom calculations; new options for thermo_style custom, dump custom, and variable equal output; and higher-precision real/metal units. See details here.
  • (11/06) Enhanced the lattice and create_atoms commands to enable generalized non-orthogonal lattices to be specified and populated with atoms. See details here for the 14Nov06 patch. Note that LAMMPS can still not model non-orthogonal simulation domains, but this a step in that direction.
  • (11/06) Added Tersoff and Stillinger-Weber 3-body potentials for semiconductor materials like Si. See details here for the 4Nov06 patch.
  • (10/06) Release of 1 Oct 2006 version of LAMMPS. New features include an OPLS dihedral style, shell command, lattice diamond style, new options for the run command, fix gyration, fix recenter, fix momentum, multi-letter variables, group computations for equal-style variables, and LJ tail corrections. See details here, including a notice on how periodic box image flags are now stored differently in restart files which could affect the use of old restart files. See details here.
  • (7/06) Release of 17 Jul 2006 version of LAMMPS. New features include fix wall/reflect, fix spring/self, fix spring/rg, an enhanced fix langevin, pair_style lj/smooth, fix orient/fcc, dump dcd, dump xtc, temperature region, thermo_style custom t_ID, bond_style quartic, an enhanced pair_style hybrid, angle_style hybrid, dihedral_style hybrid, improper_style hybrid, delete_atoms overlap, TIP4P water potential, dumping of per atom energy, stress during minimization, and fix poems which hooks to the POEMS library from RPI to simulate the motion of coupled rigid bodies. See details here.
  • (4/06) Release of 12 Apr 2006 version of LAMMPS. New features include energy minimization, dissipative particle dynamics (DPD), Finnis/Sinclair EAM, dump options including region and atom-based threshholding, fix uniaxial, and input script flexibility (print, fix print, label, jump, variable options). See details here, including a notice on a couple of commands whose syntax has changed which could affect existing input scripts.
  • (1/06) Added benchmark results for Sandia's new Red Storm machine (Cray XT3 with 10K AMD Opterons) to benchmark page.
  • (11/05) Release of 7 Nov 2005 version of Pizza.py toolkit which now enables 3d interactive visualization of LAMMPS dump and data files via OpenGL and a VCR-style GUI (see the gl and vcr tools). The OpenGL capability was added to Pizza.py thru the Python PyOpenGL package.
  • (11/05) Each time a patch for a bug-fix or new feature is posted on this page, a new LAMMPS tar file is also now available from the download site. This means you can either apply individual patches to your copy or grab a new version of LAMMPS with all upgrades since the last official release.
  • (11/05) Release of 10 Nov 2005 version of LAMMPS with new or enhanced versions of these commands: fix efield, fix indent, fix spring, fix nvt, fix npt, fix nph, fix gravity, and region. See details here.
  • (10/05) Creation of a LAMMPS mailing list on SourceForge for posting questions about LAMMPS and browsing past questions/answers in the archive. The new SourceForge project page for LAMMPS also allows for downloads of the various LAMMPS packages. Here are instructions on various ways the LAMMPS mailing list can be used.
  • (9/05) Release of Pizza.py toolkit which provides setup, analysis, plotting, and visualization support for LAMMPS. The toolkit is written in Python, can easily be extended by users, and is available for download from this page.
  • (7/05) Re-designed benchmark page which includes results for several large parallel machines with Intel, DEC Alpha, and IBM processors, including the new LLNL Blue Gene Light system (up to 64K procs and 40 billion atoms).
  • (6/05) Release of 3 June 2005 version of LAMMPS with new potentials (class 2 COMPASS, Morse bond, Morse pairwise, Buckingham, Yukawa, tabulated pairwise), support for hybrid systems with multiple atom styles and pair potential styles, radial distribution function computation, and dumping of per-atom energy and stress. See details here.
  • (1/05) Release of 17 Jan 2005 version of LAMMPS with centro-symmetry option in dump command, targeted MD, pre-computed tabling for pairwise portion of long-range Coulombic solvers, bond_style hybrid, and generalized set command. See details here.
  • (9/04) Initial public release of the C++ version of LAMMPS. This version supercedes earlier versions, including LAMMPS 2001 (F90) and LAMMPS 99 (F77). See details here.