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zmj110木虫 (小有名气)
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[交流]
【求助】MS的castep计算出错!
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wave_orthonormalise_overlap_slice: zpotrf failed (overlap is not positive definite); check your USPs. Current trace stack: wave_orthonormalise_over_slice wave_Sorthonormalise_slice electronic_find_eigenslice electronic_iter_diag_H electronic_minimisation check_elec_ground_state castep wave_orthonormalise_overlap_slice: zpotrf failed (overlap is not positive definite); check your USPs. wave_orthonormalise_overlap_slice: zpotrf failed (overlap is not positive definite); check your USPs. Current trace stack: wave_orthonormalise_over_slice wave_Sorthonormalise_slice electronic_find_eigenslice electronic_iter_diag_H electronic_minimisation check_elec_ground_state castep wave_orthonormalise_overlap_slice: zpotrf failed (overlap is not positive definite); check your USPs. Current trace stack: wave_orthonormalise_over_slice wave_Sorthonormalise_slice electronic_find_eigenslice electronic_iter_diag_H electronic_minimisation check_elec_ground_state castep MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 28043 on host compute-0-0.local to cpu 3 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 28042 on host compute-0-0.local to cpu 2 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 28040 on host compute-0-0.local to cpu 0 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 28041 on host compute-0-0.local to cpu 1 MPI Application rank 2 exited before MPI_Finalize() with status 1 forrtl: severe (40): recursive I/O operation, unit 10, file unknown Image PC Routine Line Source castepexe_mpi.exe 0000000001879852 Unknown Unknown Unknown castepexe_mpi.exe 0000000001878A52 Unknown Unknown Unknown castepexe_mpi.exe 0000000001811B32 Unknown Unknown Unknown castepexe_mpi.exe 00000000017C57F7 Unknown Unknown Unknown castepexe_mpi.exe 0000000001806874 Unknown Unknown Unknown castepexe_mpi.exe 0000000000475C82 Unknown Unknown Unknown castepexe_mpi.exe 00000000017BF055 Unknown Unknown Unknown libc.so.6 0000003EA72302D0 Unknown Unknown Unknown libc.so.6 0000003EA72CEBA7 Unknown Unknown Unknown castepexe_mpi.exe 00000000017DB60C Unknown Unknown Unknown castepexe_mpi.exe 0000000001805BC8 Unknown Unknown Unknown castepexe_mpi.exe 00000000018036F0 Unknown Unknown Unknown castepexe_mpi.exe 000000000047222F Unknown Unknown Unknown castepexe_mpi.exe 00000000009CA982 Unknown Unknown Unknown castepexe_mpi.exe 0000000000C9B2F1 Unknown Unknown Unknown castepexe_mpi.exe 0000000000CDF1AD Unknown Unknown Unknown castepexe_mpi.exe 0000000000CD3B75 Unknown Unknown Unknown castepexe_mpi.exe 000000000129AFD7 Unknown Unknown Unknown castepexe_mpi.exe 0000000001284C24 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A3E2 Unknown Unknown Unknown libc.so.6 0000003EA721D994 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A32A Unknown Unknown Unknown 我是个新手，哪位高手能帮忙解释这个错误？万分感谢！ |
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