forked from lijiext/lammps
206 lines
6.1 KiB
HTML
206 lines
6.1 KiB
HTML
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2//EN">
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<HTML>
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<HEAD>
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<META NAME="Generator" CONTENT="Cosmo Create 1.0.3">
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</HEAD>
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<BODY>
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<H2>
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History of LAMMPS</H2>
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<P>
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<A HREF="README.html">Return</A> to top-level of LAMMPS documentation.</P>
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<P>
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This is a brief history of features added to each version of LAMMPS.</P>
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<HR>
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<H3>
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LAMMPS 2001 - November 2001</H3>
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<UL>
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<LI>
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F90 + MPI version of code
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<LI>
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dynamic memory, no param.h file settings to twiddle, see "extra memory"
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command
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<LI>
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changed required ordering of some input script commands (see discussion in
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<A HREF="input_commands.html">input_commands</A>) file
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<LI>
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new commands: "extra memory", "maximum cutoff", "restart version",
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"angle coeff", "dihedral coeff", "improper coeff",
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"volume control", "slab volume", "rotation zero"
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<LI>
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changed meaning or syntax of commands:
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"special bonds", "fix style rescale", "fix style hoover/drag",
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"temp control rescale", "press control", "restart"
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<LI>
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deleted commands: "log file", "press_x control" (and y,z)
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<LI>
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better match to CHARMM force fields via "nonbond style lj/charmm",
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"coulomb style charmm/switch", "angle style charmm", dihedral style charmm"
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(due to Mark Stevens and Paul Crozier)
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<LI>
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changed "special bonds" default to 0.0 weighting on 1-4 interactions for
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CHARMM compatibility, added "special bonds amber" option for AMBER
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compatibility
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<LI>
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ghost atoms and new treatment of periodic boundary conditions,
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this allows for cutoffs > box-size and faster neighbor binning,
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binned neighbor list construction is now the default as it is almost
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always faster
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<LI>
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perform blocked-input from data and restart files, faster for many MPI
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implementations (due to Mathias Puetz)
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<LI>
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added Velocities option to data file to initialize each atom's
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velocity (see <A HREF="data_format.html">data_format</A> file)
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<LI>
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pressure control was decoupled from temperature control, so that
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constant NPH simulations can be run (not just NPT), temperature
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controls such as rescale or Langevin can now be used with constant P
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simulations (due to Mark Stevens)
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<LI>
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temperature rescaling (either in "temp control" or "fix style rescale")
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has an added fractional parameter which allows it to be applied
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in a lightweight or heavy-handed way to induce the desired temperature
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<LI>
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got rid of crib.html file, see global.f for documentation of all
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variables
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<LI>
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2-d slab Ewald and PPPM option, (see "slab volume" in
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<A HREF="input_commands.html">input commands</A>) (due to Paul Crozier)
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<LI>
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new multiharmonic dihedral and cvff improper force-field options
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(due to Mathias Puetz)
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<LI>
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SHAKE constraint for small clusters of atoms, see "fix style shake"
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and "assign fix bondtype" commands
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<LI>
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added option to output restart files with timestep stamp or to toggle
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between 2 files, see "restart" command
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<LI>
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tools for converting to/from other MD program formats:
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msi2lmp (updated by John Carpenter),
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lmp2arc (due to John Carpenter),
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amber2lammps & dump2trj (Python scripts due to Keir Novik)
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<LI>
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tools for creating and massaging LAMMPS data and restart files:
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setup_lj, setup_flow_2d, setup_chain, peek_restart, restart2data,
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replicate
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</UL>
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<HR>
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<H3>
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LAMMPS 99 - June 99 </H3>
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<UL>
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<LI>
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all-MPI version of code (F77 + C + MPI) for maximum portablility
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<LI>
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only one PPPM choice now, the better of the two earlier ones
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<LI>
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PPPM uses portable FFTs and data remapping routines, written in C w/
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MPI, can now use non-power-of-2 processors and grid sizes
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<LI>
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auto-mapping of simulation box to processors
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<LI>
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removed a few unused/unneeded commands (bdump, log file, id string,
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limit)
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<LI>
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changed syntax of some commands for simplicity & consistency (see <A
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HREF="input_commands.html">input commands</A>)
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<LI>
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changed method of calling/writing user diagnostic routines to be
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simpler
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<LI>
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documentation in HTML format
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</UL>
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<HR>
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<H3>
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Version 5.0 - Oct 1997 </H3>
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<UL>
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<LI>
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final version of class II force fields (due to Eric Simon)
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<LI>
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new formulation of NVE, NVT, NPT and rRESPA integrators (due to
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Mark Stevens)
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<LI>
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new version of msi2lmp pre-processing tool, does not require DISCOVER
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to run, only DISCOVER force field files (due to Steve Lustig)
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<LI>
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energy minimizer, Hessian-free truncated Newton method
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(due to Todd Plantenga)
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<LI>
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new pressure controllers and constraints (due to Mark Stevens)
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<LI>
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replicate tool for generating new data files from old ones
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</UL>
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<HR ALIGN="LEFT">
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<H3>
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Version 4.0 - March 1997 </H3>
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<UL>
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<LI>
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1st version of class II force fields (due to Eric Simon)
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<LI>
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new, faster PPPM solver (newpppm, due to Roy Pollock)
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<LI>
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rRESPA (due to Mark Stevens)
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<LI>
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new data file format
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<LI>
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new constraints, diagnostics
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<LI>
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msi2lmp pre-processing tool (due to Steve Lustig)
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</UL>
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<HR>
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<H3>
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Version 3.0 - March 1996 </H3>
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<UL>
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<LI>
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more general force-field formulation
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<LI>
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atom/group constraints
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<LI>
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LJ units and bond potentials
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<LI>
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smoothed LJ potential option
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<LI>
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Langevin thermostat
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<LI>
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Newton's 3rd law option
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<LI>
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hook for user-supplied diagnostic routines
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</UL>
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<HR>
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<H3>
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Version 2.0 - October 1995 </H3>
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<UL>
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<LI>
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bug fix of velocity initialization which caused drift
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<LI>
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PPPM for long-range Coulombic (due to Roy Pollock)
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<LI>
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constant NPT (due to Mark Stevens)
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</UL>
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<HR>
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<H3>
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Version 1.1 - February 1995 </H3>
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<UL>
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<LI>
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Ewald for long-range Coulombic (due to Roy Pollock)
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<LI>
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full Newton's 3rd law (doubled communication)
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<LI>
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dumping of atom positions and velocities
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<LI>
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restart files
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</UL>
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<HR>
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<H3>
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Version 1.0 - January 1995 </H3>
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<UL>
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<LI>
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short-range bonded and non-bonded forces
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<LI>
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partial Newton's 3rd law
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<LI>
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velocity-Verlet integrator
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</UL>
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</BODY>
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</HTML>
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