Lammps调研简介综述.pptVIP

Lammps调研简介与应用 ——学习 指导老师：郭志新副教授 Lammps概述及历程 一种经典分子动力学代码集合，它由Large-scale Atomic/Molecular Massively Parallel Simulator首字母缩写而来 美国能源部（DOE）下属的两个实验室和三个公司联合开发，Sandia国家实验室发布 固、液、气态的经典分子动力学模拟 易于扩展，如加入新的力场、原子类型及边界条件等 现行版C++ MPI，FFT库函数 支持GPU和OpenMP 一个脚本可以运行一个或多个模拟 lammps是一个开源免费的软件，其发行在GNU Public License（GPL） 意味着可以根据你的意愿修改和使用 早期版本F77 F90（2001） 2004开始发行C++版 2006年开始移植新特性（并行运行的框架构成）引入多体势 particle and model types atoms coarse-grained particles (e.g. bead-spring polymers) united-atom polymers or organic molecules all-atom polymers, organic molecules, proteins, DNA metals granular materials coarse-grained mesoscale models finite-size spherical and ellipsoidal particles finite-size line segment (2d) and triangle (3d) particles point dipole particles rigid collections of particles hybrid combinations of these 力场（势） pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, class 2(COMPASS), hydrogen bond, tabulated charged pairwise potentials: Coulombic, point-dipole manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), embedded ion method(EIM), EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO(Brenner), ReaxFF, COMB electron force field (eFF, AWPMD) coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO mesoscopic potentials: granular, Peridynamics, SPH bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable) angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, class 2 (COMPASS) dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS) polymer potentials: all-atom, united-atom, bead-spring, breakable water potentials: TIP3P, TIP4P, SPC implicit solvent potentials: hydrodynamic lubrication, Debye KIM archive of potentials long-range interactions for charge, point-dipoles, and LJ dispersion: Ewald, Wolf, PPPM (similar to particle-mesh Ewald) force-field compatibility with com