LAMMPS安装与使用

安装

windows安装

安装分为三步：

• 下载安装包，lammps,lammps-mpi,mpich2,这里的安装包是64位的，32位对应的包去上面提到的网站去下载对应的包。lammps的包可以选择较新的版本来安装。
• 双击安装，注意第三个包是为lammps运行提供一些基本文件的，假如第三个不安装会提示dll文件缺失，从而无法运行。
• 检查运行,在shell命令行中运行lmp_mpi，假如没有报错就表明没有问题。

linux安装（centos7）

linux下暂时未使用

利用命令行安装

• 安装库
  首先安装对应的库，这样就可以利用yum对稳定发布的包进行安装
  yum -y install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm
• 安装包
  yum -y install lammps-openmpi

使用

运行格式

软件的操作使用命令行来具体执行。 命令+参数（基本参数为 -in,这个参数可以利用<来取代）为基本的格式,in参数里给的文件是运行命令的基本参数，里面对运行模拟的环境，力场等参数进行了详细的规定。想要具体尝试一下可以利用安装目录下的example文件中提供的in文件。

运行示例

E:\Program\project\LAMMPS\test_run_program>lmp_mpi < calc_fcc.in
LAMMPS (24 Jan 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 4 4 4
Created orthogonal box = (0 0 0) to (4 4 4)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 4 4 4
Created 4 atoms
  create_atoms CPU = 0.000262619 secs
Replicating atoms ...
  orthogonal box = (0 0 0) to (4 4 4)
  1 by 1 by 1 MPI processor grid
  4 atoms
  replicate CPU = 0.0034794 secs
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:178)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 0
WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes
Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms
       0   -13.417787            4            4            4     29590.11     29590.11     29590.11     29590.11   -13.417787
      10   -13.439104         4.04         4.04         4.04    5853.9553    5853.9553    5853.9553    5853.9553   -13.439104
      20       -13.44    4.0500047    4.0500047    4.0500047 2.1131131e-10 2.2023682e-10 2.142121e-10 1.9948502e-10       -13.44
      29       -13.44    4.0500047    4.0500047    4.0500047 4.7215918e-10 4.8063841e-10 4.5787837e-10 4.7796075e-10       -13.44
Loop time of 0.0152524 on 1 procs for 29 steps with 4 atoms

0.0% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final =
        -13.4177872966     -13.4399999527     -13.4399999527
  Force two-norm initial, final = 3.54599 5.81382e-14
  Force max component initial, final = 3.54599 5.80057e-14
  Final line search alpha, max atom move = 1 5.80057e-14
  Iterations, force evaluations = 29 46

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00060776 | 0.00060776 | 0.00060776 |   0.0 |  3.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00013824 | 0.00013824 | 0.00013824 |   0.0 |  0.91
Output  | 0.009788   | 0.009788   | 0.009788   |   0.0 | 64.17
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.004718   |            |       | 30.94

Nlocal:    4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    662 ave 662 max 662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280 ave 280 max 280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
Total energy (eV) = -13.4399999527352;
Number of atoms = 4;
Lattice constant (Angstoms) = 4.05000466178543;
Cohesive energy (eV) = -3.3599999881838;
All done!
Total wall time: 0:00:00