求助各位大佬，使用Lammps中的Reaxff力场时，总是报错无法处理

wangjiawei@nwpu

求助各位大佬，本人在使用Lammps软件时，使用Reaxff力场进行势函数定义，在进行运行的过程中，总是报错，显示在我的力场文件中的第8行需要9列数据，第9行需要8列数据，无法解决，求助 求助 求助。附件为本人的data文件，Reaxff力场文件.lib，以及lammps命令文件。
Lammps日志为：
using 12 OpenMP thread(s) per MPI taskLoaded 0 plugins from D:\lammps\LAMMPS 64-bit 4Feb2025-MSMPI with Python\plugins
Loaded 1 plugins from D:\LAMMPS\plugins
Reading data file ...
  orthogonal box = (-0.5 -0.5 -0.5) to (0.5 0.5 0.5)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1410 atoms
  scanning bonds ...
  4 = max bonds/atom
  orthogonal box = (-0.5 -0.5 -0.5) to (0.5 0.5 0.5)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  1405 bonds
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0      
  special bond factors coul:  0        0        0      
     4 = max # of 1-2 neighbors
    10 = max # of 1-3 neighbors
    21 = max # of 1-4 neighbors
    25 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.030 seconds
Changing box ...
  orthogonal box = (-30 -0.5 -0.5) to (105 0.5 0.5)
Changing box ...
  orthogonal box = (-30 -30 -0.5) to (105 105 0.5)
Changing box ...
  orthogonal box = (-30 -30 -30) to (105 105 105)
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
WARNING: Bonds are defined but no bond style is set (src/force.cpp:197)
WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:199)
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 1
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
WARNING: Inconsistent image flags (src/domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 12.77 | 12.77 | 12.77 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0              0              0              0              0            
Loop time of 1e-06 on 12 procs for 0 steps with 1410 atoms

0.0% CPU use with 1 MPI tasks x 12 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Bond    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1e-06      |            |       |100.00

Nlocal:           1410 ave        1410 max        1410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 11.056738
Neighbor list builds = 0
Dangerous builds = 0
ERROR: Incorrect args for pair coefficients (src/REAXFF/pair_reaxff.cpp:281)
Last command: pair_coeff * * reaxff CHNOSiB.txt B C H N Si

wangjiawei@nwpu

Graphite

http://bbs.keinsci.com/thread-38799-1-1.html

wangjiawei@nwpu

Graphite 发表于 2025-4-8 09:42
http://bbs.keinsci.com/thread-38799-1-1.html

好的 感谢 感谢