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[求助]
计算声子谱出问题，求助怎么回事
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MS 的castep模块计算声子谱，linear response 方法，很快失败结果出现以下提示，哪位知道是怎么回事，谢谢 Final energy = -775.0524684554 eV (energy not corrected for finite basis set) Total energy corrected for finite basis set = -775.051473 eV Writing model to p-c-B4C3-p-42m-215_115_PhonDisp.check Internal Error in secondd_find_dmat_symmetry -- repeated analyses disagree Please submit a bug report with a copy of your Try increasing the precision of the symmetry operations and try again *** Failure in phonon dynamical matrix symmetry analysis *** Current trace stack: secondd_find_dmat_symmetry phonon_linear_response phonon_dynamical_matrix phonon_calculate_std_kpoints phonon_calculate castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 8 pid 31891 on host node13 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 9 pid 31892 on host node13 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 2 pid 31885 on host node13 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 4 pid 31887 on host node13 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 7 pid 31890 on host node13 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 6 pid 31889 on host node13 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 10 pid 31893 on host node13 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 1 pid 31884 on host node13 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 0 pid 31883 on host node13 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 11 pid 31894 on host node13 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 3 pid 31886 on host node13 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 5 pid 31888 on host node13 to ldom 1 (1) MPI Application rank 0 exited before MPI_Finalize() with status 1 [ Last edited by 随心意 on 2011-8-23 at 10:15 ] |
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