标题: 对于带有pcff力场参数的data文件应该如何使用ReaxFF力场进行剪切模拟？ [打印本页] 作者Author: MIMOCJW 时间: 2024-12-12 16:11 标题: 对于带有pcff力场参数的data文件应该如何使用ReaxFF力场进行剪切模拟？ 老师们好，我在使用ReaxFF力场文件的时候，data文件中的pcff力场参数应该怎么修改才不会出现这种报错？
D:Lammps\CFRP-X>lmp -in in.CFRPY
LAMMPS (2 Aug 2023 - Update 3)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Loaded 1 plugins from D:\Users\C\AppData\Local\LAMMPS 64-bit 2Aug2023-MSMPI\plugins
Reading data file ...
orthogonal box = (0 0 0) to (31.0997 31.0997 56.507)
1 by 1 by 1 MPI processor grid ERROR: Must define pair_style before Pair Coeffs (src/read_data.cpp:697)
Last command: read_data CFRP.data
我尝试过将data文件中的关于力场参数全部删除，但是会出现很多警告
WARNING: Bonds are defined but no bond style is set (src/force.cpp:193)
WARNING: Likewise 1-2 special neighbor interactions != 1.0 (src/force.cpp:195)
WARNING: Angles are defined but no angle style is set (src/force.cpp:198)