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标题: 求助，lammps模拟镍溶液腐蚀过程出现bondchk failed问题 [打印本页]

作者
Author: 端口盎然 时间: 2024-7-27 17:00
标题: 求助，lammps模拟镍溶液腐蚀过程出现bondchk failed问题
各位大佬，利用lammps模拟镍在NaOH溶液中腐蚀leaving atom Ni数量的过程中，使用的是组合势函数，出现下列报错：

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:\lammpss\LAMMPS 64-bit 17Apr2024-MSMPI\plugins
Reading data file ...
  orthogonal box = (0 0 -1) to (50 50 61)
  1 by 1 by 1 MPI processor grid
WARNING: Atom style in data file atomID type charge x y z differs from currently defined atom style charge (src/read_data.cpp:706)
  reading atoms ...
  5523 atoms
  read_data CPU = 0.028 seconds

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
The log file lists these citations in BibTeX format.

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
   attributes: half, newton off, ghost
   pair build: half/bin/ghost/newtoff
   stencil: full/ghost/bin/3d
   bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
   attributes: half, newton off
   pair build: copy
   stencil: none
   bin: none
Setting up cg style minimization ...
  Unit style : real
  Current step  : 0
Per MPI rank memory allocation (min/avg/max) = 196.2 | 196.2 | 196.2 Mbytes
Step       Temp       E_pair       E_mol       TotEng       Press
      0 0             472478.96    0             472478.96    nan
ERROR on proc 0: step 1: bondchk failed: i=1967 end(i)=49202 str(i+1)=49200
(src/REAXFF/reaxff_forces.cpp:97)
Last command: minimize 1.0e-4 1.0e-6 1000 10000

请问是什么原因导致的？要怎么解决

作者
Author: yyddss 时间: 2024-8-28 21:35
你好，可以交流一下分子动力学模拟金属材料腐蚀的案例吗

作者
Author: peng！ 时间: 2025-5-20 22:28
您好，我最近想搭建一个溶液的模型，但是才接触溶液这块，可以问一下您这个溶液模型是如何搭建的吗

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