Commit c4801b6f authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@289 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 4accdeca

doc/Section_errors.html

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@@ -73,7 +73,7 @@ of the following cases: 
allocated.  Most reasonable MD runs are compute limited, not memory

limited, so this shouldn't be a bottleneck on most platforms.  Almost

all large memory allocations in the code are done via C-style malloc's

which will generate an error message if you run out of memory.

prwhich will generate an error message if you run out of memory.

Smaller chunks of memory are allocated via C++ "new" statements.  If

you are unlucky you could run out of memory just when one of these

small requests is made, in which case the code will crash or hang (in

doc/Section_history.html

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@@ -35,8 +35,7 @@ time or interest; others are just a lot of work! 
<LI>torsional shear boundary conditions and temperature calculation

<LI>bond creation potentials

<LI>point dipole force fields

<LI>many-body and bond-order potentials for materials like C, Si, or silica

<LI>modified EAM (MEAM) potentials for metals

<LI>REBO bond-order potential

<LI>ReaxFF force field from Bill Goddard's group

<LI>Parinello-Rahman non-rectilinear simulation box 

</UL>

doc/Section_history.txt

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@@ -32,8 +32,7 @@ Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS) 
torsional shear boundary conditions and temperature calculation

bond creation potentials

point dipole force fields

many-body and bond-order potentials for materials like C, Si, or silica

modified EAM (MEAM) potentials for metals

REBO bond-order potential

ReaxFF force field from Bill Goddard's group

Parinello-Rahman non-rectilinear simulation box :ul

doc/Section_intro.html

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@@ -28,8 +28,8 @@ the years. 
</H4>

<P>LAMMPS is a classical molecular dynamics code that models an ensemble

of particles in a liquid, solid, or gaseous state.  It can model

atomic, polymeric, biological, metallic, or granular systems using a

variety of force fields and boundary conditions.

atomic, polymeric, biological, metallic, granular, and coarse-grained

systems using a variety of force fields and boundary conditions.

</P>

<P>For examples of LAMMPS simulations, see the Publications page of the

<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
@@ -108,6 +108,7 @@ LAMMPS. 
<LI>  all-atom polymers, organic molecules, proteins, DNA

<LI>  metals

<LI>  granular materials

<LI>  coarse-grained mesoscale models

<LI>  hybrid systems 

</UL>

<H4>Force fields:
@@ -117,8 +118,8 @@ LAMMPS. 
<A HREF = "improper_style.html">improper style</A>, <A HREF = "kspace_style.html">kspace style</A>

commands)

</P>

<UL><LI>  pairwise potentials: Lennard-Jones, Coulombic, Buckingham, Morse,     Yukawa, embedded atom method (EAM, Finnis/Sinclair), frictional granular,

<LI>    Debye, soft, DPD, class 2 (COMPASS), tabulated, hybrid

<UL><LI>  pairwise potentials: Lennard-Jones, Coulombic, Buckingham, Morse,     Yukawa, frictional granular, Debye, soft, DPD, class 2 (COMPASS),     tabulated, hybrid

<LI>  manybody potentials: EAM, Finnis/Sinclair, modified EAM (MEAM),     Stillinger-Weber, Tersoff

<LI>  bond potentials: harmonic, FENE, Morse, nonlinear, class 2,     quartic (breakable), hybrid

<LI>  angle potentials: harmonic, CHARMM, cosine, cosine/squared,     class 2 (COMPASS), hybrid

<LI>  dihedral potentials: harmonic, CHARMM, multi-harmonic, helix,     class 2 (COMPASS), OPLS, hybrid
@@ -479,7 +480,16 @@ features in LAMMPS: 
<TR><TD >DCD and XTC dump styles</TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>

<TR><TD >breakable bond quartic potential</TD><TD > Chris Lorenz and Mark Stevens (SNL)</TD></TR>

<TR><TD >faster pair hybrid potential</TD><TD > James Fischer   (High Performance Technologies, Inc), Vincent Natoli and   David Richie (Stone Ridge Technology)</TD></TR>

<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI) 

<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI)</TD></TR>

<TR><TD >OPLS dihedral potential</TD><TD > Mark Stevens (Sandia)</TD></TR>

<TR><TD >multi-letter variable names </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>

<TR><TD >fix momentum and recenter </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>

<TR><TD >LJ tail corrections for energy/pressure </TD><TD > Paul Crozier (Sandia)</TD></TR>

<TR><TD >region prism </TD><TD > Pieter in't Veld (Sandia)</TD></TR>

<TR><TD >Stillinger-Weber and Tersoff potentials </TD><TD > Aidan Thompson (Sandia)</TD></TR>

<TR><TD >fix wall/lj126 </TD><TD > Mark Stevens (Sandia)</TD></TR>

<TR><TD >optimized pair potentials for lj/cut, charmm/long, eam, morse </TD><TD > James Fischer (High Performance Tech), David Richie and Vincent Natol (Stone Ridge Technologies)</TD></TR>

<TR><TD >MEAM potential </TD><TD > Greg Wagner (Sandia) 

</TD></TR></TABLE></DIV>



<P>Other CRADA partners involved in the design and testing of LAMMPS were

doc/Section_intro.txt

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@@ -25,8 +25,8 @@ the years. 


LAMMPS is a classical molecular dynamics code that models an ensemble

of particles in a liquid, solid, or gaseous state.  It can model

atomic, polymeric, biological, metallic, or granular systems using a

variety of force fields and boundary conditions.

atomic, polymeric, biological, metallic, granular, and coarse-grained

systems using a variety of force fields and boundary conditions.



For examples of LAMMPS simulations, see the Publications page of the

"LAMMPS WWW Site"_lws.
@@ -104,6 +104,7 @@ Kinds of systems LAMMPS can simulate: :h4 
  all-atom polymers, organic molecules, proteins, DNA

  metals

  granular materials

  coarse-grained mesoscale models

  hybrid systems :ul



Force fields: :h4
@@ -113,8 +114,10 @@ Force fields: :h4 
commands)



  pairwise potentials: Lennard-Jones, Coulombic, Buckingham, Morse, \

    Yukawa, embedded atom method (EAM, Finnis/Sinclair), frictional granular,

    Debye, soft, DPD, class 2 (COMPASS), tabulated, hybrid

    Yukawa, frictional granular, Debye, soft, DPD, class 2 (COMPASS), \

    tabulated, hybrid

  manybody potentials: EAM, Finnis/Sinclair, modified EAM (MEAM), \

    Stillinger-Weber, Tersoff

  bond potentials: harmonic, FENE, Morse, nonlinear, class 2, \

    quartic (breakable), hybrid

  angle potentials: harmonic, CHARMM, cosine, cosine/squared, \
@@ -467,7 +470,16 @@ breakable bond quartic potential: Chris Lorenz and Mark Stevens (SNL) 
faster pair hybrid potential: James Fischer \

  (High Performance Technologies, Inc), Vincent Natoli and \

  David Richie (Stone Ridge Technology)

POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI) :tb(s=:)

POEMS coupled rigid body integrator: Rudranarayan Mukherjee (RPI)

OPLS dihedral potential: Mark Stevens (Sandia)

multi-letter variable names : Naveen Michaud-Agrawal (Johns Hopkins U)

fix momentum and recenter : Naveen Michaud-Agrawal (Johns Hopkins U)

LJ tail corrections for energy/pressure : Paul Crozier (Sandia)

region prism : Pieter in't Veld (Sandia)

Stillinger-Weber and Tersoff potentials : Aidan Thompson (Sandia)

fix wall/lj126 : Mark Stevens (Sandia)

optimized pair potentials for lj/cut, charmm/long, eam, morse : James Fischer (High Performance Tech), David Richie and Vincent Natol (Stone Ridge Technologies)

MEAM potential : Greg Wagner (Sandia) :tb(s=:)



Other CRADA partners involved in the design and testing of LAMMPS were

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