forked from lijiext/lammps
124 lines
4.0 KiB
Plaintext
124 lines
4.0 KiB
Plaintext
"Previous Section"_Section_errors.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
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Section"_Manual.html :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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13. Future and history :h3
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This section lists features we plan to add to LAMMPS, features of
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previous versions of LAMMPS, and features of other parallel molecular
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dynamics codes our group has distributed.
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13.1 "Coming attractions"_#hist_1
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13.2 "Past versions"_#hist_2 :all(b)
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:line
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:line
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13.1 Coming attractions :h4,link(hist_1)
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The "Wish list link"_http://lammps.sandia.gov/future.html on the
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LAMMPS WWW page gives a list of features we are hoping to add to
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LAMMPS in the future, including contact names of individuals you can
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email if you are interested in contributing to the developement or
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would be a future user of that feature.
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You can also send "email to the
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developers"_http://lammps.sandia.gov/authors.html if you want to add
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your wish to the list.
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:line
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13.2 Past versions :h4,link(hist_2)
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LAMMPS development began in the mid 1990s under a cooperative research
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& development agreement (CRADA) between two DOE labs (Sandia and LLNL)
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and 3 companies (Cray, Bristol Myers Squibb, and Dupont). The goal was
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to develop a large-scale parallel classical MD code; the coding effort
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was led by Steve Plimpton at Sandia.
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After the CRADA ended, a final F77 version, LAMMPS 99, was
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released. As development of LAMMPS continued at Sandia, its memory
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management was converted to F90; a final F90 version was released as
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LAMMPS 2001.
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The current LAMMPS is a rewrite in C++ and was first publicly released
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as an open source code in 2004. It includes many new features beyond
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those in LAMMPS 99 or 2001. It also includes features from older
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parallel MD codes written at Sandia, namely ParaDyn, Warp, and
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GranFlow (see below).
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In late 2006 we began merging new capabilities into LAMMPS that were
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developed by Aidan Thompson at Sandia for his MD code GRASP, which has
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a parallel framework similar to LAMMPS. Most notably, these have
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included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF -
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and the associated charge-equilibration routines needed for ReaxFF.
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The "History link"_http://lammps.sandia.gov/history.html on the
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LAMMPS WWW page gives a timeline of features added to the
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C++ open-source version of LAMMPS over the last several years.
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These older codes are available for download from the "LAMMPS WWW
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site"_lws, except for Warp & GranFlow which were primarily used
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internally. A brief listing of their features is given here.
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LAMMPS 2001
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F90 + MPI
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dynamic memory
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spatial-decomposition parallelism
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NVE, NVT, NPT, NPH, rRESPA integrators
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LJ and Coulombic pairwise force fields
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all-atom, united-atom, bead-spring polymer force fields
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CHARMM-compatible force fields
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class 2 force fields
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3d/2d Ewald & PPPM
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various force and temperature constraints
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SHAKE
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Hessian-free truncated-Newton minimizer
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user-defined diagnostics :ul
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LAMMPS 99
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F77 + MPI
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static memory allocation
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spatial-decomposition parallelism
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most of the LAMMPS 2001 features with a few exceptions
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no 2d Ewald & PPPM
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molecular force fields are missing a few CHARMM terms
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no SHAKE :ul
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Warp
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F90 + MPI
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spatial-decomposition parallelism
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embedded atom method (EAM) metal potentials + LJ
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lattice and grain-boundary atom creation
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NVE, NVT integrators
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boundary conditions for applying shear stresses
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temperature controls for actively sheared systems
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per-atom energy and centro-symmetry computation and output :ul
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ParaDyn
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F77 + MPI
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atom- and force-decomposition parallelism
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embedded atom method (EAM) metal potentials
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lattice atom creation
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NVE, NVT, NPT integrators
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all serial DYNAMO features for controls and constraints :ul
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GranFlow
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F90 + MPI
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spatial-decomposition parallelism
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frictional granular potentials
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NVE integrator
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boundary conditions for granular flow and packing and walls
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particle insertion :ul
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