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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!
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2.data
92.9 KB, 下载次数 Times of downloads: 5
模型
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2019.ff.data
8.5 KB, 下载次数 Times of downloads: 10
势函数
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