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【求助】MS计算失败
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失败结果文件如下： +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 178.6 MB 0.0 MB | | Electronic energy minimisation requirements 73.1 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per node 251.7 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 5.82245797E+004 1.19122270E+002 10.56 <-- SCF 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... forrtl: severe (174): SIGSEGV, segmentation fault occurred forrtl: severe (174): SIGSEGV, segmentation fault occurred forrtl: severe (174): SIGSEGV, segmentation fault occurred forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libpthread.so.0 0000003C3DA0E68D Unknown Unknown Unknown castepexe_mpi.exe 0000000002C265AF Unknown Unknown Unknown libpthread.so.0 0000003C3DA064A7 Unknown Unknown Unknown libc.so.6 0000003C3D2D3C2D Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libpthread.so.0 0000003C3DA0E68D Unknown Unknown Unknown castepexe_mpi.exe 0000000002C265AF Unknown Unknown Unknown libpthread.so.0 0000003C3DA064A7 Unknown Unknown Unknown libc.so.6 0000003C3D2D3C2D Unknown Unknown Unknown MPI Application rank 7 exited before MPI_Finalize() with status 174 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source castepexe_mpi.exe 0000000002496E45 Unknown Unknown Unknown castepexe_mpi.exe 0000000002291077 Unknown Unknown Unknown castepexe_mpi.exe 0000000002288CEB Unknown Unknown Unknown castepexe_mpi.exe 000000000226DCBE Unknown Unknown Unknown castepexe_mpi.exe 0000000000B23088 Unknown Unknown Unknown castepexe_mpi.exe 0000000000FC0ED5 Unknown Unknown Unknown castepexe_mpi.exe 0000000000F9CA38 Unknown Unknown Unknown castepexe_mpi.exe 0000000000F11175 Unknown Unknown Unknown castepexe_mpi.exe 000000000041749A Unknown Unknown Unknown castepexe_mpi.exe 0000000000412DDC Unknown Unknown Unknown libc.so.6 0000003C3D21D994 Unknown Unknown Unknown castepexe_mpi.exe 0000000000412D0A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source castepexe_mpi.exe 0000000002C4B81D Unknown Unknown Unknown castepexe_mpi.exe 0000000002C4A325 Unknown Unknown Unknown castepexe_mpi.exe 0000000002B94DA9 Unknown Unknown Unknown castepexe_mpi.exe 0000000002B3B588 Unknown Unknown Unknown castepexe_mpi.exe 0000000002B40243 Unknown Unknown Unknown libpthread.so.0 0000003C3DA0E7C0 Unknown Unknown Unknown libpthread.so.0 0000003C3DA0E68D Unknown Unknown Unknown castepexe_mpi.exe 0000000002C265AF Unknown Unknown Unknown libpthread.so.0 0000003C3DA064A7 Unknown Unknown Unknown libc.so.6 0000003C3D2D3C2D Unknown Unknown Unknown 这个错误是我在计算表面结构时出现的，MS4.4/5.5都有这种情况，在“Trapped SIGINT or SIGTERM. Exiting...”之后的错误显示有很多种，但全是像上面那样在自洽第一步之后直接失败，实在不知道错在哪里，是软件的问题么，还是计算机群的问题，在计算参数方面，我认为没有错误（都是根据别人的参数），还请大虾指教，多谢！ |
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+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 425.6 MB 0.0 MB | | Electronic energy minimisation requirements 263.0 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per node 688.6 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 5.87613083E+004 1.19526811E+002 46.47 <-- SCF 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 Application rank 4 killed before MPI_Finalize() with signal 11 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libpthread.so.0 0000003C3DA0E68D Unknown Unknown Unknown castepexe_mpi.exe 0000000002C265AF Unknown Unknown Unknown libpthread.so.0 0000003C3DA064A7 Unknown Unknown Unknown libc.so.6 0000003C3D2D3C2D Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libpthread.so.0 0000003C3DA0E68D Unknown Unknown Unknown castepexe_mpi.exe 0000000002C265AF Unknown Unknown Unknown libpthread.so.0 0000003C3DA064A7 Unknown Unknown Unknown libc.so.6 0000003C3D2D3C2D Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source castepexe_mpi.exe 0000000002496E45 Unknown Unknown Unknown castepexe_mpi.exe 0000000002291077 Unknown Unknown Unknown castepexe_mpi.exe 0000000002288CC9 Unknown Unknown Unknown castepexe_mpi.exe 000000000226DCBE Unknown Unknown Unknown castepexe_mpi.exe 0000000000B23088 Unknown Unknown Unknown castepexe_mpi.exe 0000000000FC0ED5 Unknown Unknown Unknown castepexe_mpi.exe 0000000000F9CA38 Unknown Unknown Unknown castepexe_mpi.exe 0000000000F11175 Unknown Unknown Unknown castepexe_mpi.exe 000000000041749A Unknown Unknown Unknown castepexe_mpi.exe 0000000000412DDC Unknown Unknown Unknown libc.so.6 0000003C3D21D994 Unknown Unknown Unknown castepexe_mpi.exe 0000000000412D0A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred 这是我刚刚对模型进行性质计算出现的错误，仍是在自洽初始第一步之后出现问题 |
2楼2011-03-25 16:58:18
3楼2011-04-25 09:13:17
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sunhg1983(金币+1):谢谢参与
sunhg1983(金币+1):谢谢参与
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4楼2011-04-25 09:40:39
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