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木虫 (正式写手)

应助: 5 (幼儿园)
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注册: 2010-09-23
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专业: 半导体材料

[交流] 求助,CASTEP计算出错

+ ================================================================= +
  +                                                                +
  +    Band Structure Calculation: Progress report on root node    +
  +                                                                +
  + There are 32 BS k-points. Root node contains 16 of them. +
  +                                                                +
  + Spin= 1 of  2, K-point= 1 of 16 completed, Time: 394.98s. +
  + Spin= 1 of  2, K-point= 2 of 16 completed, Time: 378.54s. +
  + Spin= 1 of  2, K-point= 3 of 16 completed, Time: 396.38s. +
  + Spin= 1 of  2, K-point= 4 of 16 completed, Time: 390.31s. +
  + Spin= 1 of  2, K-point= 5 of 16 completed, Time: 375.96s. +
  + Spin= 1 of  2, K-point= 6 of 16 completed, Time: 386.06s. +
  + Spin= 1 of  2, K-point= 7 of 16 completed, Time: 389.86s. +
  + Spin= 1 of  2, K-point= 8 of 16 completed, Time: 389.89s. +
  + Spin= 1 of  2, K-point= 9 of 16 completed, Time: 385.01s. +
  + Spin= 1 of  2, K-point=  10 of 16 completed, Time: 390.94s. +
  + Spin= 1 of  2, K-point=  11 of 16 completed, Time: 388.96s. +
  + Spin= 1 of  2, K-point=  12 of 16 completed, Time: 389.50s. +
  + Spin= 1 of  2, K-point=  13 of 16 completed, Time: 368.12s. +
  + Spin= 1 of  2, K-point=  14 of 16 completed, Time: 392.70s. +
  + Spin= 1 of  2, K-point=  15 of 16 completed, Time: 388.10s. +
  + Spin= 1 of  2, K-point=  16 of 16 completed, Time: 394.81s. +
  + Spin= 2 of  2, K-point= 1 of 16 completed, Time: 382.33s. +
  + Spin= 2 of  2, K-point= 2 of 16 completed, Time: 393.33s. +
forrtl: severe (157): Program Exception - access violation
Image             PC             Routine          Line       Source

Stack trace terminated abnormally.
MPI Application rank 2 exited before MPI_Finalize() with status 157

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