Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/99/history.html
2eeae0aade06lammm-devel

Last Change
Raw File

history.html
View Options

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2//EN">
<HTML>
<HEAD>
<META NAME="Generator" CONTENT="Cosmo Create 1.0.3">
</HEAD>
<BODY>
<H2>
History of LAMMPS</H2>
<P>
<A HREF="README.html">Return</A> to top-level of LAMMPS documentation.</P>
<P>
This is a brief history of features added to each version of LAMMPS.</P>
<HR>
<H3>
LAMMPS 99 - June 99 </H3>
<UL>
<LI>
all-MPI version of code (F77 + C + MPI) for maximum portablility
<LI>
only one PPPM choice now, the better of the two earlier ones
<LI>
PPPM uses portable FFTs and data remapping routines, written in C w/
MPI, can now use non-power-of-2 processors and grid sizes
<LI>
auto-mapping of simulation box to processors
<LI>
removed a few unused/unneeded commands (bdump, log file, id string,
limit)
<LI>
changed syntax of some commands for simplicity &amp; consistency (see <A
HREF="input_commands.html">input commands</A>)
<LI>
changed method of calling/writing user diagnostic routines to be simpler
<LI>
documentation in HTML format
</UL>
<HR>
<H3>
Version 5.0 - Oct 1997 </H3>
<UL>
<LI>
final version of class II force fields
<LI>
new formulation of NVE, NVT, NPT and rRESPA integrators
<LI>
new version of msi2lmp pre-processing tool, does not require DISCOVER
to run, only DISCOVER force field files
<LI>
energy minimizer, Hessian-free truncated Newton method
<LI>
new pressure controllers and constraints
<LI>
replicate tool for generating new data files from old ones
</UL>
<HR ALIGN="LEFT">
<H3>
Version 4.0 - March 1997 </H3>
<UL>
<LI>
1st version of class II force fields
<LI>
new, faster PPPM solver (newpppm)
<LI>
rRESPA
<LI>
new data file format
<LI>
new constraints, diagnostics
<LI>
msi2lmp pre-processing tool
</UL>
<HR>
<H3>
Version 3.0 - March 1996 </H3>
<UL>
<LI>
more general force-field formulation
<LI>
atom/group constraints
<LI>
LJ units and bond potentials
<LI>
smoothed LJ potential option
<LI>
Langevin thermostat
<LI>
Newton's 3rd law option
<LI>
hook for user-supplied diagnostic routines
</UL>
<HR>
<H3>
Version 2.0 - October 1995 </H3>
<UL>
<LI>
bug fix of velocity initialization which caused drift
<LI>
PPPM for long-range Coulombic
<LI>
constant NPT
</UL>
<HR>
<H3>
Version 1.1 - February 1995 </H3>
<UL>
<LI>
Ewald for long-range Coulombic
<LI>
full Newton's 3rd law (doubled communication)
<LI>
dumping of atom positions and velocities
<LI>
restart files
</UL>
<HR>
<H3>
Version 1.0 - January 1995 </H3>
<UL>
<LI>
short-range bonded and non-bonded forces
<LI>
partial Newton's 3rd law
<LI>
velocity-Verlet integrator
</UL>
</BODY>
</HTML>
c4science · Help