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求助,CASTEP计算出错
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+ ================================================================= + + + + 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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2楼2011-08-30 16:16:27
3楼2011-08-31 10:38:39
