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ws19930819

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 12
帖子: 1
在线: 2.8小时
虫号: 4255497
注册: 2015-11-30

[交流] lammps计算丢失原子错误已有6人参与

计算时出现下面的错误：
LAMMPS (10 Aug 2015)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,

units real
boundary       p p p

atom_style full
read_data       soot.data
  orthogonal box = (-0.029171 1.30916 -0.310918) to (99.9708 101.309 99.6891)
  1 by 2 by 5 MPI processor grid
  reading atoms ...
  3600 atoms
  scanning bonds ...
  3 = max bonds/atom
  reading bonds ...
  4500 bonds
  3 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  18 = max # of 1-4 neighbors
  18 = max # of special neighbors

pair_style    reax/c  NULL safezone 20 mincap 2000
pair_coeff    * * ffield.reax C H
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

#variable eb       equal c_reax[1]
#variable ea       equal c_reax[2]
#variable elp    equal c_reax[3]
#variable emol    equal c_reax[4]
#variable ev    equal c_reax[5]
#variable epen    equal c_reax[6]
#variable ecoa    equal c_reax[7]
#variable ehb    equal c_reax[8]
#variable et    equal c_reax[9]
#variable eco    equal c_reax[10]
#variable ew    equal c_reax[11]
#variable ep    equal c_reax[12]
#variable efi    equal c_reax[13]
#variable eqeq    equal c_reax[14]

neighbor 0.5 bin
neigh_modify delay 0 every 10 check no

fix 1 all nvt temp 300 800 2
fix          2 all qeq/reax 1 0.0 10.0 2.0e-5 reax/c
fix          3 all reax/c/species 1 1 100 species.tab
fix    4 all reax/c/bonds 1000 bonds.reaxc

thermo 5
thermo_modify lost warn
thermo_style custom step temp epair etotal press
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:665)
#    v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa
# v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep 1

dump 1 all custom 10000 equilibrium.lammpstrj id type q x y z ix iy iz mass element
dump          2 all xyz 10000 equilibrium.xyz
dump_modify    1 element C H
#dump_modify    2 element C H
#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3

#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
restart       1000 coro-oh.restart
run 2000
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:211)
Neighbor list info ...
  2 neighbor list requests
  update every 10 steps, delay 0 steps, check no
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
Memory usage per processor = 467.982 Mbytes
Step Temp E_pair TotEng Press
   0          0 -2352.2438 -2352.2438 -274.44276
   5 185.08898 -2337.1083 -351.4857 -1631.3032
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 7 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 7 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 8 step (../fix_qeq_reax.cpp:713)
   10 4.6625616 -2631.9359 -2581.9162 -372.36604
   15 57.138078 -2678.1304 -2065.1568 -198.71646
   20 239.99433 -2848.4589 -273.81531 -259.82012
   25 455.78352 -2973.6212    1915.995 5.7903178
   30 160.43763 -3260.8257 -1539.6612 -1436.6448
   35 343.24441 -3298.7567    383.5471 -135.92057
   40 304.72779 -3244.3692    24.73085 -74.598508
   45 137.00317 -3620.7786 -2151.0175 -118.43819
   50 341.29056 -3769.6895 -108.34642 -2.1020943
   55 132.37224 -4031.7061 -2611.6253 -504.95925
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 58 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 59 step (../fix_qeq_reax.cpp:713)
   60 631.20217 -4053.3982 2718.0979 13.988525
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 61 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 61 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 62 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 62 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 63 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 63 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 64 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 64 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 65 step (../fix_qeq_reax.cpp:713)
   65 22.031636 -4886.7011 -4650.3471 -206.46782
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 68 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 68 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 70 step (../fix_qeq_reax.cpp:713)
   70 539.69265 -5033.8316 755.95624 59.795671
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 71 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 73 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 74 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 74 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 75 step (../fix_qeq_reax.cpp:713)
   75 399.87388 -5542.6245 -1252.8034 -38.885763
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 76 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 77 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 77 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 78 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 78 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 79 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 79 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 80 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 80 step (../fix_qeq_reax.cpp:713)
   80 265.67103 -5652.0085 -2801.9069 -81.313986
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 81 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 81 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 82 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 82 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 83 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 83 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 84 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 84 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 85 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 85 step (../fix_qeq_reax.cpp:713)
   85 290.71986 -5597.9779 -2479.154 -682.79084
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 86 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 86 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 87 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 87 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 88 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 88 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 89 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 89 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 90 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 90 step (../fix_qeq_reax.cpp:713)
   90    357.1032 -5614.4995 -1783.5194 -49.230798
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 91 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 91 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 92 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 92 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 93 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 93 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 94 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 94 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 95 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 95 step (../fix_qeq_reax.cpp:713)
   95          0 4495.0559 4495.0559 -71134.069
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 96 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 96 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 97 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 97 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 98 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 98 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 99 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 99 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 100 step (../fix_qeq_reax.cpp:713)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 100 step (../fix_qeq_reax.cpp:713)
ERROR: Lost atoms: original 3600 current 3524 (../thermo.cpp:395)

谢谢哪位大神遇到过这种错误，求指教  谢谢

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