lammps を Homebrew でインストール

プロジェクトリンク

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コマンドとエイリアス

• lmp_mpi
• lmp_serial

プロジェクトの歴史

The official LAMMPS history says development began in the mid-1990s under a cooperative research and development agreement between Sandia, LLNL, Cray, Bristol Myers Squibb, and DuPont, led by Steve Plimpton at Sandia, to build a large-scale parallel classical molecular dynamics code. The early Fortran line produced LAMMPS 99 and LAMMPS 2001.

The C++ rewrite was publicly released as open-source code in September 2004 and incorporated ideas or code from earlier Sandia parallel molecular dynamics codes such as ParaDyn, Warp, and GranFlow. In late 2006, capabilities from Aidan Thompson's GRASP code began being merged, including many-body potentials and ReaxFF-related charge-equilibration routines.

The LAMMPS manual describes the project as a GPLv2 classical molecular dynamics simulator focused on materials modeling, designed to run efficiently on parallel computers and to be easy to extend. It also notes that development is coordinated on GitHub and that contributions now come from many research groups and institutions.

採用の歴史

LAMMPS became a standard tool in computational materials science because it scales from single processors to parallel message-passing runs and covers solid-state materials, soft matter, coarse-grained systems, and particle simulations at atomic, mesoscopic, or continuum scales. The official history page tracks years of stable releases and feature additions, while the manual's command reference and programmer guide show the breadth expected by research users and package maintainers.

使われ方

Users run LAMMPS with input scripts that define units, atom styles, force fields, fixes, computes, dumps, and run controls. Packagers commonly expose serial and MPI executables and must decide which optional packages, acceleration backends, and libraries to enable.

パッケージ好きにとっての重要性

LAMMPS is a heavyweight science package in the best sense: it is open, heavily cited, parallel, extensible, and full of optional compile-time surfaces. It is the kind of package where build flags and dependency choices materially change what researchers can simulate.

タイムライン

• Mid-1990s: LAMMPS development began under a CRADA involving Sandia, LLNL, Cray, Bristol Myers Squibb, and DuPont.
• 1999: Final Fortran 77 version LAMMPS 99 was released.
• 2001: Final Fortran 90 version LAMMPS 2001 was released.
• 2004-09: The C++ rewrite was publicly released as open-source code.
• 2006: GRASP-derived capabilities began merging into LAMMPS.
• 2020-03-19: LAMMPS began requiring a compiler at least compatible with C++11.

Related projects

• Related Sandia and molecular dynamics projects include ParaDyn, Warp, GranFlow, GRASP, DYNAMO, ReaxFF, Kokkos-enabled accelerator work, and the broader MPI-based scientific computing stack.

ソース

• https://docs.lammps.org/
• https://docs.lammps.org/Manual.html
• https://github.com/lammps/lammps
• https://www.lammps.org/history.html
• https://www.sandia.gov/ccr/software/lammps/