History of LAMMPS

Return to top-level of LAMMPS documentation.

This is a brief history of features added to each version of LAMMPS.

LAMMPS 2001 - November 2001

• F90 + MPI version of code
• dynamic memory, no param.h file settings to twiddle, see "extra memory" command
• changed required ordering of some input script commands (see discussion in input_commands) file
• new commands: "extra memory", "maximum cutoff", "restart version", "angle coeff", "dihedral coeff", "improper coeff", "volume control", "slab volume", "rotation zero"
• changed meaning or syntax of commands: "special bonds", "fix style rescale", "fix style hoover/drag", "temp control rescale", "press control", "restart"
• deleted commands: "log file", "press_x control" (and y,z)
• better match to CHARMM force fields via "nonbond style lj/charmm", "coulomb style charmm/switch", "angle style charmm", dihedral style charmm" (due to Mark Stevens and Paul Crozier)
• changed "special bonds" default to 0.0 weighting on 1-4 interactions for CHARMM compatibility, added "special bonds amber" option for AMBER compatibility
• ghost atoms and new treatment of periodic boundary conditions, this allows for cutoffs > box-size and faster neighbor binning, binned neighbor list construction is now the default as it is almost always faster
• perform blocked-input from data and restart files, faster for many MPI implementations (due to Mathias Puetz)
• added Velocities option to data file to initialize each atom's velocity (see data_format file)
• pressure control was decoupled from temperature control, so that constant NPH simulations can be run (not just NPT), temperature controls such as rescale or Langevin can now be used with constant P simulations (due to Mark Stevens)
• temperature rescaling (either in "temp control" or "fix style rescale") has an added fractional parameter which allows it to be applied in a lightweight or heavy-handed way to induce the desired temperature
• got rid of crib.html file, see global.f for documentation of all variables
• 2-d slab Ewald and PPPM option, (see "slab volume" in input commands) (due to Paul Crozier)
• new multiharmonic dihedral and cvff improper force-field options (due to Mathias Puetz)
• SHAKE constraint for small clusters of atoms, see "fix style shake" and "assign fix bondtype" commands
• added option to output restart files with timestep stamp or to toggle between 2 files, see "restart" command
• tools for converting to/from other MD program formats: msi2lmp (updated by John Carpenter), lmp2arc (due to John Carpenter), amber2lammps & dump2trj (Python scripts due to Keir Novik)
• tools for creating and massaging LAMMPS data and restart files: setup_lj, setup_flow_2d, setup_chain, peek_restart, restart2data, replicate

LAMMPS 99 - June 99

• all-MPI version of code (F77 + C + MPI) for maximum portablility
• only one PPPM choice now, the better of the two earlier ones
• PPPM uses portable FFTs and data remapping routines, written in C w/ MPI, can now use non-power-of-2 processors and grid sizes
• auto-mapping of simulation box to processors
• removed a few unused/unneeded commands (bdump, log file, id string, limit)
• changed syntax of some commands for simplicity & consistency (see input commands)
• changed method of calling/writing user diagnostic routines to be simpler
• documentation in HTML format

Version 5.0 - Oct 1997

• final version of class II force fields (due to Eric Simon)
• new formulation of NVE, NVT, NPT and rRESPA integrators (due to Mark Stevens)
• new version of msi2lmp pre-processing tool, does not require DISCOVER to run, only DISCOVER force field files (due to Steve Lustig)
• energy minimizer, Hessian-free truncated Newton method (due to Todd Plantenga)
• new pressure controllers and constraints (due to Mark Stevens)
• replicate tool for generating new data files from old ones

Version 4.0 - March 1997

• 1st version of class II force fields (due to Eric Simon)
• new, faster PPPM solver (newpppm, due to Roy Pollock)
• rRESPA (due to Mark Stevens)
• new data file format
• new constraints, diagnostics
• msi2lmp pre-processing tool (due to Steve Lustig)

Version 3.0 - March 1996

• more general force-field formulation
• atom/group constraints
• LJ units and bond potentials
• smoothed LJ potential option
• Langevin thermostat
• Newton's 3rd law option
• hook for user-supplied diagnostic routines

Version 2.0 - October 1995

• bug fix of velocity initialization which caused drift
• PPPM for long-range Coulombic (due to Roy Pollock)
• constant NPT (due to Mark Stevens)

Version 1.1 - February 1995

• Ewald for long-range Coulombic (due to Roy Pollock)
• full Newton's 3rd law (doubled communication)
• dumping of atom positions and velocities
• restart files

Version 1.0 - January 1995

• short-range bonded and non-bonded forces
• partial Newton's 3rd law
• velocity-Verlet integrator