• 进入/src，安装package：
make yes-USER-REAXC

可以make package-status命令查看安装情况：

peachrl@peachrl-PC:~/LAMMPS/lammps-3Mar20/src$ make package-status
...
Installed YES: package USER-REAXC
...

看到YES说明安装成功。

注意：我在网上查找教程的时候很多都是说要先make lib-reax之类的，但是在lammps官网上显示USER-REAXC不需要lib：

lib-no！

大概是lammps改版了？总之我的lammps是“3Mar20”版本的。

  • 之后，还是在/src目录，重新make ubuntu（

    之前make过的）：

    sudo make ubuntu -j4

  • 移动和改个名：

    mv lmp_ubuntu /home/peachrl/LAMMPS/bin/lmp4.reaxc

  • 尝试运行一下example里reax文件里FeOH3那个例子：

    peachrl@peachrl-PC:~/LAMMPS/bin/reax/FeOH3$ mpirun -np 2 lmp4.reaxc < in.FeOH3
LAMMPS (3 Mar 2020)
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 2 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.0673389 secs
Reading potential file ffield.reax.Fe_O_C_H with DATE: 2011-02-18
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 0.25
Per MPI rank memory allocation (min/avg/max) = 14.98 | 15.48 | 15.98 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -9715.3326            0   -9715.3326   -139.61126 
    3000    533.69756   -9637.8194            0   -9472.3709    146.07633 
Loop time of 10.2791 on 2 procs for 3000 steps with 105 atoms

Performance: 6.304 ns/day, 3.807 hours/ns, 291.855 timesteps/s
92.8% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8067     | 8.8202     | 8.8337     |   0.5 | 85.81
Neigh   | 0.22447    | 0.23657    | 0.24867    |   2.5 |  2.30
Comm    | 0.16772    | 0.18188    | 0.19605    |   3.3 |  1.77
Output  | 3.4258e-05 | 4.9204e-05 | 6.4151e-05 |   0.0 |  0.00
Modify  | 1.0178     | 1.0302     | 1.0426     |   1.2 | 10.02
Other   |            | 0.01022    |            |       |  0.10

Nlocal:    52.5 ave 64 max 41 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    511.5 ave 559 max 464 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    1976.5 ave 2428 max 1525 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 3953
Ave neighs/atom = 37.6476
Neighbor list builds = 300
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:10