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标题: Lammps做反应力场报错ERROR on proc 0: step 19: hbondchk failed. [打印本页]

作者
Author: 456321789 时间: 2023-7-5 13:21
标题: Lammps做反应力场报错ERROR on proc 0: step 19: hbondchk failed.
各位大神！我做反引力场的时候报错ERROR on proc 0: step 19: hbondchk failed: H=79 end(H)=2476 str(H+1)=2470
大家知道这需要怎么该吗？
lammps结果
LAMMPS (23 Jun 2022 - 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 F:\LAMMPS_MSMPI\LAMMPS 64-bit 23Jun2022-MSMPI with Python\plugins
#Initialization
units          real

atom_style    charge

timestep       0.2

read_data    C:\Users\Lenovo\Desktop\poly1\2\2.data
Reading data file ...
  orthogonal box = (3.6313307 1.0774698 -0.7377933) to (32.653131 30.09927 28.284007)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1970 atoms
  read_data CPU = 0.008 seconds

pair_style reax/c  NULL
pair_coeff          * * 2019.ff.data n c C o C h H N
fix          2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
neighbor       0.4 bin

neigh_modify every 10 delay 0 check no

fix    1 all nve
velocity       all create 300.0 9999999 dist gaussian
fix    3 all temp/berendsen 500.0 500.0 100.0
dump 1 all atom 30 dump.reax.CHON

run    20000

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:

@Article{Aktulga12,
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
journal = {Parallel Computing},
year = 2012,
volume =  38,
pages = {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
journal = {Parallel Computing},
year = 2012,
volume =  38,
pages = {245--259}
}

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

Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.4
  ghost atom cutoff = 10.4
  binsize = 5.2, bins = 6 6 6
  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: 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
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 0 (src/REAXFF/fix_qeq_reaxff.cpp:769)
Per MPI rank memory allocation (min/avg/max) = 152.2 | 152.2 | 152.2 Mbytes
Step       Temp       E_pair       E_mol       TotEng       Press
      0 300          -126403.21    0          -124642.44    118990.35
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 1 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 2 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 3 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 4 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 5 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 6 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 7 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 8 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 8 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 9 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 9 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 10 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 11 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 11 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 12 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 13 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 14 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 15 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 15 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 16 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 16 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 17 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 18 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 19 (src/REAXFF/fix_qeq_reaxff.cpp:769)
WARNING: Fix qeq/reaxff CG convergence failed after 200 iterations at step 20 (src/REAXFF/fix_qeq_reaxff.cpp:769)
ERROR on proc 0: step 19: hbondchk failed: H=79 end(H)=2476 str(H+1)=2470
(src/REAXFF/reaxff_forces.cpp:119)
Last command: run    20000

我的in函数
#Initialization
units          real
atom_style    charge
timestep       0.2

read_data    C:\Users\Lenovo\Desktop\poly1\2\2.data
pair_style    reax/c  NULL
pair_coeff    * * 2019.ff.data n c C o C h H N

fix          2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
neighbor       0.4 bin
neigh_modify every 10 delay 0 check no

fix          1 all nve
fix          3 all temp/berendsen 500.0 500.0 100.0
dump          1 all atom 30 dump.reax.CHON

run          20000

模型文件和力场在附件里
求求各位大神了！帮我看看吧！

作者
Author: MIAOTF 时间: 2023-12-25 15:28
请问您解决了吗，这个问题

作者
Author: bryant24zyc 时间: 7 day ago
请问这个问题您解决了吗，我现在也遇到了完全相同的问题

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