| 查看: 4417 | 回复: 6 | |||
[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 |
回复此楼» 猜你喜欢
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有5人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有3人回复
-
为什么资助数各大高校都创新高，自己申请怎么就这么难
已经有15人回复
-
科研人应该花精力去思考如何解决问题，而不是去凝练问题
已经有14人回复
-
要骂人了，新模版改版就是要淡化问题凝练这种虚的东西，结果有个评委还在说凝练得不够
已经有17人回复
-
基金系统什么内容也没有
已经有10人回复
-
学科评审组评审是指会评吗？
已经有5人回复
-
面上合作单位盖章
已经有9人回复
-
面上函评意见出来了，像什么等级？
已经有17人回复
-
小白求助 投论文要求的highlights应该如何写
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- Lammps计算SiO2熔点，原子丢失错误
已经有10人回复
- lammps的minimize会丢失原子
已经有6人回复
- lammps的minimize会丢失原子
已经有0人回复
- lammps中运行倾侧晶界是出现原子减少的现象是什么原因?
已经有4人回复
- 对原子数过多的晶格进行结构优化
已经有3人回复
tina张2楼2016-10-17 21:35:35
mengfan
铁杆木虫 (正式写手)
- 应助: 2 (幼儿园)
- 金币: 7931.9
- 红花: 3
- 帖子: 639
- 在线: 92.8小时
- 虫号: 390430
- 注册: 2007-06-02
- 性别: GG
- 专业: 金属结构材料
3楼2016-11-19 02:20:12
tina张
新虫 (小有名气)
- 应助: 2 (幼儿园)
- 金币: 362.5
- 散金: 10
- 帖子: 118
- 在线: 190.9小时
- 虫号: 3710260
- 注册: 2015-03-04
- 性别: MM
- 专业: 金属材料的磨损与磨蚀
4楼2016-11-26 11:11:08
5楼2016-12-08 17:00:01
廖明俊
新虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 416
- 散金: 386
- 帖子: 51
- 在线: 131.2小时
- 虫号: 1821726
- 注册: 2012-05-16
- 专业: 工程热物理相关交叉领域
6楼2016-12-09 16:48:27
7楼2022-05-27 11:57:53
30