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lammps计算丢失原子错误 已有6人参与
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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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