naigner

crack error

Nov 14th, 2011
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  1. LAMMPS (9 Nov 2011)
  2. using 1 OpenMP thread(s) per MPI task
  3. # 2d LJ crack simulation
  4. suffix omp
  5. package omp 4
  6. reset 4 OpenMP thread(s) per MPI task
  7.  
  8. dimension 2
  9. boundary s s p
  10.  
  11. atom_style atomic
  12. neighbor 0.3 bin
  13. neigh_modify delay 5
  14.  
  15. # create geometry
  16.  
  17. lattice hex 0.93
  18. Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
  19. region box block 0 100 0 40 -0.25 0.25
  20. create_box 5 box
  21. Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
  22. 2 by 1 by 1 MPI processor grid
  23. create_atoms 1 box
  24. Created 8141 atoms
  25.  
  26. mass 1 1.0
  27. mass 2 1.0
  28. mass 3 1.0
  29. mass 4 1.0
  30. mass 5 1.0
  31.  
  32. # LJ potentials
  33.  
  34. pair_style lj/cut 2.5
  35. pair_coeff * * 1.0 1.0 2.5
  36.  
  37. # define groups
  38.  
  39. region 1 block INF INF INF 1.25 INF INF
  40. group lower region 1
  41. 302 atoms in group lower
  42. region 2 block INF INF 38.75 INF INF INF
  43. group upper region 2
  44. 302 atoms in group upper
  45. group boundary union lower upper
  46. 604 atoms in group boundary
  47. group mobile subtract all boundary
  48. 7537 atoms in group mobile
  49.  
  50. region leftupper block INF 20 20 INF INF INF
  51. region leftlower block INF 20 INF 20 INF INF
  52. group leftupper region leftupper
  53. 841 atoms in group leftupper
  54. group leftlower region leftlower
  55. 841 atoms in group leftlower
  56.  
  57. set group leftupper type 2
  58. 841 settings made for type
  59. set group leftlower type 3
  60. 841 settings made for type
  61. set group lower type 4
  62. 302 settings made for type
  63. set group upper type 5
  64. 302 settings made for type
  65.  
  66. # initial velocities
  67.  
  68. compute new mobile temp
  69. velocity mobile create 0.01 887723 temp new
  70. velocity upper set 0.0 0.3 0.0
  71. velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
  72.  
  73. # fixes
  74.  
  75. fix 1 all nve
  76. fix 2 boundary setforce NULL 0.0 0.0
  77.  
  78. # run
  79.  
  80. timestep 0.003
  81. thermo 200
  82. thermo_modify temp new
  83. WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:444)
  84.  
  85. neigh_modify exclude type 2 3
  86. dump 1 all atom 500 dump.crack
  87. run 5000
  88. Memory usage per processor = 4.14191 Mbytes
  89. Step Temp E_pair E_mol TotEng Press Volume
  90. 0 0.065993465 -0.82409588 0 -0.76300673 0.031875309 8602.1883
  91. 200 0.064745252 -0.82274736 0 -0.76281367 -0.020063462 8638.484
  92. 400 0.067812244 -0.82555545 0 -0.76278268 -0.075979117 8707.7263
  93. 600 0.078034029 -0.8305041 0 -0.75826918 -0.050592471 8763.2825
  94. 800 0.080606303 -0.83157165 0 -0.75695562 -0.0065186427 8817.8896
  95. ERROR: Domain too large for neighbor bins (neighbor.cpp:1398)
  96.  
  97.  
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