forked from lijiext/lammps
128 lines
3.8 KiB
Plaintext
128 lines
3.8 KiB
Plaintext
Future and history
|
|
==================
|
|
|
|
This section lists features we plan to add to LAMMPS, features of
|
|
previous versions of LAMMPS, and features of other parallel molecular
|
|
dynamics codes our group has distributed.
|
|
|
|
| 13.1 :ref:`Coming attractions <hist_1>`
|
|
| 13.2 :ref:`Past versions <hist_2>`
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. _hist_1:
|
|
|
|
Coming attractions
|
|
-------------------------------
|
|
|
|
The `Wish list link <http://lammps.sandia.gov/future.html>`_ on the
|
|
LAMMPS WWW page gives a list of features we are hoping to add to
|
|
LAMMPS in the future, including contact names of individuals you can
|
|
email if you are interested in contributing to the developement or
|
|
would be a future user of that feature.
|
|
|
|
You can also send `email to the developers <http://lammps.sandia.gov/authors.html>`_ if you want to add
|
|
your wish to the list.
|
|
|
|
|
|
----------
|
|
|
|
|
|
.. _hist_2:
|
|
|
|
Past versions
|
|
--------------------------
|
|
|
|
LAMMPS development began in the mid 1990s under a cooperative research
|
|
& development agreement (CRADA) between two DOE labs (Sandia and LLNL)
|
|
and 3 companies (Cray, Bristol Myers Squibb, and Dupont). The goal was
|
|
to develop a large-scale parallel classical MD code; the coding effort
|
|
was led by Steve Plimpton at Sandia.
|
|
|
|
After the CRADA ended, a final F77 version, LAMMPS 99, was
|
|
released. As development of LAMMPS continued at Sandia, its memory
|
|
management was converted to F90; a final F90 version was released as
|
|
LAMMPS 2001.
|
|
|
|
The current LAMMPS is a rewrite in C++ and was first publicly released
|
|
as an open source code in 2004. It includes many new features beyond
|
|
those in LAMMPS 99 or 2001. It also includes features from older
|
|
parallel MD codes written at Sandia, namely ParaDyn, Warp, and
|
|
GranFlow (see below).
|
|
|
|
In late 2006 we began merging new capabilities into LAMMPS that were
|
|
developed by Aidan Thompson at Sandia for his MD code GRASP, which has
|
|
a parallel framework similar to LAMMPS. Most notably, these have
|
|
included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF -
|
|
and the associated charge-equilibration routines needed for ReaxFF.
|
|
|
|
The `History link <http://lammps.sandia.gov/history.html>`_ on the
|
|
LAMMPS WWW page gives a timeline of features added to the
|
|
C++ open-source version of LAMMPS over the last several years.
|
|
|
|
These older codes are available for download from the `LAMMPS WWW site <lws_>`_, except for Warp & GranFlow which were primarily used
|
|
internally. A brief listing of their features is given here.
|
|
|
|
LAMMPS 2001
|
|
|
|
* F90 + MPI
|
|
* dynamic memory
|
|
* spatial-decomposition parallelism
|
|
* NVE, NVT, NPT, NPH, rRESPA integrators
|
|
* LJ and Coulombic pairwise force fields
|
|
* all-atom, united-atom, bead-spring polymer force fields
|
|
* CHARMM-compatible force fields
|
|
* class 2 force fields
|
|
* 3d/2d Ewald & PPPM
|
|
* various force and temperature constraints
|
|
* SHAKE
|
|
* Hessian-free truncated-Newton minimizer
|
|
* user-defined diagnostics
|
|
|
|
LAMMPS 99
|
|
|
|
* F77 + MPI
|
|
* static memory allocation
|
|
* spatial-decomposition parallelism
|
|
* most of the LAMMPS 2001 features with a few exceptions
|
|
* no 2d Ewald & PPPM
|
|
* molecular force fields are missing a few CHARMM terms
|
|
* no SHAKE
|
|
|
|
Warp
|
|
|
|
* F90 + MPI
|
|
* spatial-decomposition parallelism
|
|
* embedded atom method (EAM) metal potentials + LJ
|
|
* lattice and grain-boundary atom creation
|
|
* NVE, NVT integrators
|
|
* boundary conditions for applying shear stresses
|
|
* temperature controls for actively sheared systems
|
|
* per-atom energy and centro-symmetry computation and output
|
|
|
|
ParaDyn
|
|
|
|
* F77 + MPI
|
|
* atom- and force-decomposition parallelism
|
|
* embedded atom method (EAM) metal potentials
|
|
* lattice atom creation
|
|
* NVE, NVT, NPT integrators
|
|
* all serial DYNAMO features for controls and constraints
|
|
|
|
GranFlow
|
|
|
|
* F90 + MPI
|
|
* spatial-decomposition parallelism
|
|
* frictional granular potentials
|
|
* NVE integrator
|
|
* boundary conditions for granular flow and packing and walls
|
|
* particle insertion
|
|
|
|
|
|
.. _lws: http://lammps.sandia.gov
|
|
.. _ld: Manual.html
|
|
.. _lc: Section_commands.html#comm
|