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【求助】castep计算报错
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如题，机器配置是8核 16G工作站，系统是red hat linux 4.7， 软件是MS4.4。计算的体系有96个原子，并且计算时考虑自旋。以前算没有什么问题，最近总是报错。总能，磁矩还有population anlysis是可以出来结果的，但是在最后会出现这样的错误提示： MPI_CPU_AFFINITY set to RANK, setting affinity of rank 5 pid 30927 on host localhost.localdomain to cpu 5 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 7 pid 30929 on host localhost.localdomain to cpu 7 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 30922 on host localhost.localdomain to cpu 0 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 30925 on host localhost.localdomain to cpu 3 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 30924 on host localhost.localdomain to cpu 2 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 4 pid 30926 on host localhost.localdomain to cpu 4 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 6 pid 30928 on host localhost.localdomain to cpu 6 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 30923 on host localhost.localdomain to cpu 1 foorrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source castepexe_mpi.exe 000000000070FFAB Unknown Unknown Unknown castepexe_mpi.exe 000000000127EE0D Unknown Unknown Unknown castepexe_mpi.exe 000000000128CF21 Unknown Unknown Unknown castepexe_mpi.exe 00000000012856E3 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A3E2 Unknown Unknown Unknown libc.so.6 000000301EA1C40B Unknown Unknown Unknown castepexe_mpi.exe 000000000040A32A Unknown Unknown Unknown MPI Application rank 0 exited before MPI_Finalize() with status 174 PC Routine Line Source castepexe_mpi.exe 000000000070FFAB Unknown Unknown Unknown castepexe_mpi.exe 000000000127EE0D Unknown Unknown Unknown castepexe_mpi.exe 000000000128CF21 Unknown Unknown Unknown castepexe_mpi.exe 00000000012856E3 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A3E2 Unknown Unknown Unknown libc.so.6 000000301EA1C40B Unknown Unknown Unknown castepexe_mpi.exe 000000000040A32A Unknown Unknown Unknown 不知道什么原因。另外如果算小体系的话是没有问题的，不知道是否有人碰到过相同问题。 |
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