forked from lijiext/lammps
128 lines
2.8 KiB
HTML
128 lines
2.8 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 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 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
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<LI>
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new formulation of NVE, NVT, NPT and rRESPA integrators
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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
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<LI>
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energy minimizer, Hessian-free truncated Newton method
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<LI>
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new pressure controllers and constraints
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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
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<LI>
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new, faster PPPM solver (newpppm)
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<LI>
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rRESPA
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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
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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
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<LI>
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constant NPT
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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
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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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