logo资料库

lammps手册精简版.pdf

发布时间：2022-06-09 发布人：admin 分类：说明书 资料大小：5.33M 资料格式：pdf 举报 版权申诉
第1页 / 共66页
第2页 / 共66页
第3页 / 共66页
第4页 / 共66页
第5页 / 共66页
第6页 / 共66页
第7页 / 共66页
第8页 / 共66页
资料共66页，剩余部分请下载后查看
    LAMMPS SHORT MANUAL
    Slide Number 2
    Slide Number 3
    Slide Number 4
    Slide Number 5
    Slide Number 6
    Slide Number 7
    Slide Number 8
    Slide Number 9
    Slide Number 10
    Slide Number 11
    Slide Number 12
    Slide Number 13
    Slide Number 14
    Slide Number 15
    Slide Number 16
    Slide Number 17
    Slide Number 18
    Slide Number 19
    Slide Number 20
    Slide Number 21
    Slide Number 22
    Slide Number 23
    Slide Number 24
    Slide Number 25
    Slide Number 26
    Slide Number 27
    Slide Number 28
    Slide Number 29
    Slide Number 30
    Slide Number 31
    Slide Number 32
    Slide Number 33
    MSLAB for LAMMPS on MIGALE
    Custom LAMMPS installation
    CUSTOM LAMMPS JOB
    Slide Number 37
    Slide Number 38
    MSLAB custom installation
    custom PIZZA.py on MIGALE
    PIZZA.py custom installation
    CUSTOM PIZZA TEST
    Slide Number 43
    PIZZA with GUI
    LAMMPS EXAMPLES
    BEAD-SPRING POLYMER MELT FENE: Finite Extendible Nonlinear Elastic Model (here: 2880 beads, 2715 bonds)
    BEAD-SPRING POLYMER MELT FENE: Finite Extendible Nonlinear Elastic Model (here: 2880 beads, 2715 bonds)
    BEAD-SPRING POLYMER MELT
    Slide Number 49
    ALL ATOM SIMULATION EXAMPLE 1: CVFF (no warnings), shrink boundary conditions
    ALL ATOM SIMULATION EXAMPLE 2: CVFF (warnings), shrink boundary conditions
    ALL ATOM SIMULATION EXAMPLE 3: CFF (warnings), periodic boundary conditions, NPT
    MISCELLANEOUS
    LEARNING PYTHON
    LEARNING PYTHON
    LEARNING PYTHON
    LEARNING MATLAB
    Slide Number 58
    Slide Number 59
    VISUALIZATION OF DUMP FILES
    WIN2LINUX Solutions
    WIN2LINUX Solutions
    WIN2LINUX Solutions
    MAKING LAMMPS
    $PROJECT\make\lammps-31Jan08\src\MAKE\Makefile.g++_lam_all_100208
    Slide Number 66
    MODMOL 25‐27 Feb 2008, Jouy‐en‐Josas olivier.vitrac@agroparistech.fr This document gathers several freely available sources. The result is freely distributable without guarantee or warrantee of any kind.
    LAMMPS LARGE SCALE ATOMIC MOLECULAR MASSIVELY PARALLEL SIMULATOR INIT ATOM DEFINITION FORCE FIELDS SETTINGS FIX COMPUTE ACTIONS OUTPUTS LAMMPS is a molecular dynamics program from Sandia National Laboratories. LAMMPS makes use of MPI for parallel communication and is a free open‐source code, distributed under the terms of the GNU General Public License. LAMMPS was originally developed under a Cooperative Research and Development Agreement (CRADA) between two laboratories from United States Department of Energy and three other laboratories from private sector firms. It is currently maintained and distributed by researchers at the Sandia National Laboratories. Features For computational efficiency LAMMPS uses neighbor lists to keep track of nearby particles. The lists are optimized for systems with particles that are repulsive at short distances, so that the local density of particles never becomes too large. On parallel computers, LAMMPS uses spatial‐decomposition techniques to partition the simulation domain into small 3d sub‐domains, one of which is assigned to each processor. Processors communicate and store "ghost" atom information for atoms that border their sub‐domain. LAMMPS is most efficient (in a parallel computing sense) for systems whose particles fill a 3D rectangular box with approximately uniform density. http://lammps.sandia.gov/ http://lammps.sandia.gov/doc/Manual.html 2
    PRINCIPLES 1) Initialization 2) Atom definition 3) Settings 4) Run units, dimension, boundary, atom_style, atom_modify.  read_data,read_restart, lattice, region, create_box, create_atoms pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff,  kspace_style, dielectric, special_bonds neighbor, neigh_modify, group, timestep, reset_timestep, run_style,  min_style, min_modify. compute, compute_modify, variable run, minimize 3
    SCRIPT 1) Initialization 2) Atom definition 3) Settings 4) Run # 3d Lennard‐Jones melt units atom_style lattice region create_box create_atoms mass lj atomic fcc 0.8442 box block 0 20 0 20 0 20 1 box 1 1 1.0 velocity all create 3.0 87287 pair_style pair_coeff lj/cut 2.5 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify every 20 delay 0 check no fix dump thermo run 1 all nve id all atom 10 dump.melt 50 250 4
    INIT atom_modify ATOM_STYLE boundary dimension newton processors units atom_style style args angle = bonds and angles ‐ e.g. bead‐spring polymers with stiffness atomic = only the default values  bond = bonds ‐ e.g. bead‐spring polymers charge = charge  dipole = charge and dipole moment  dpd = default values, also communicates velocities ellipsoid = quaternion for particle orientation, angular velocity/momentum full = molecular + charge ‐ e.g. biomolecules, charged polymers granular = granular atoms with rotational properties molecular = bonds, angles, dihedrals, impropers ‐ e.g. all‐atom polymers 5
    INIT atom_modify atom_style BOUNDARY dimension newton processors units boundary x y z x,y,z = p or s or f or m, one or two letters p is periodic f is non‐periodic and fixed  s is non‐periodic and shrink‐wrapped  m is non‐periodic and shrink‐wrapped  with a minimum value  6
    INIT atom_modify atom_style boundary dimension newton processors UNITS units lj distance = sigma  time = tau  mass = one  energy = epsilon  velocity = sigma/tau  force = epsilon/sigma  style real distance = Angstroms time = femtoseconds mass = grams/mole  energy = Kcal/mole  velocity = Angstroms/femtosecond force = Kcal/mole‐Angstrom  temperature = reduced LJ  temperature pressure = reduced LJ pressure  temperature = degrees K  pressure = atmospheres charge = reduced LJ charge  dipole = reduced LJ dipole moment  electric field = force/charge charge = multiple of electron charge (+1.0 is a proton)  dipole = charge*Angstroms electric field = volts/Angstrom  7
    ATOM DEFINITION create_atoms create_box lattice READ_DATA read_restart region replicate read_data file atoms = # of atoms in system  bonds = # of bonds in system  angles = # of angles in system  dihedrals = # of dihedrals in system  impropers = # of impropers in system  atom types = # of atom types in system  bond types = # of bond types in system  angle types = # of angle types in system  dihedral types = # of dihedral types in system  improper types = # of improper types in system  xlo xhi = simulation box boundaries in x dimension  ylo yhi = simulation box boundaries in y dimension  zlo zhi = simulation box boundaries in z dimension  xy xz yz = simulation box tilt factors for triclinic domain 8
    分享到：
    赞 收藏

    相关推荐

    资料库

    课程资源

    共收录17145份资料，累计13个分类，关注成员有19位，主要包括：PHP,网络管理,网页制作,Java,.Net,数据库,3G/移动开发,C/C++,游戏开发,嵌入式,讲义,软件测试,专业指导

    热门标签

    PHP 网络管理 网页制作 Java .Net 数据库 3G/移动开发 C/C++ 游戏开发 嵌入式 讲义 软件测试 专业指导

    最新资料