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[求助]
MS-DMol3模块进行过渡态搜索时报错
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各位老师好，我在用MS-DMol3模块进行过渡态搜索时，搜索到第六步时，失败，相关报错信息在下边粘贴出来了，请问是什原因，该怎么解决呢？ Brent tolerance : 0.0013 Warning: distance atom 83 to atom 85 = 0.00000 au (1 au = 0.5291 Angstrom) Signal Caught: 2 Peak memory usage: 1028788 kB on current thread ... Calling mpi_abort ... forrtl: severe (40): recursive I/O operation, unit 666, file unknown Image PC Routine Line Source liblib_NEGF.so 00007F6E74B3250A Unknown Unknown Unknown dmol3.exe 0000000000417FF8 Unknown Unknown Unknown dmol3.exe 0000000001671559 Unknown Unknown Unknown libc.so.6 00007F6E71B053B0 Unknown Unknown Unknown libpthread.so.0 00007F6E71EABEA0 Unknown Unknown Unknown liblib_NEGF.so 00007F6E74B47AE1 Unknown Unknown Unknown liblib_NEGF.so 00007F6E74B037A3 Unknown Unknown Unknown dmol3.exe 000000000041C035 Unknown Unknown Unknown dmol3.exe 00000000007E721F Unknown Unknown Unknown dmol3.exe 000000000100489B Unknown Unknown Unknown dmol3.exe 000000000059E3F1 Unknown Unknown Unknown dmol3.exe 0000000001013730 Unknown Unknown Unknown dmol3.exe 00000000005C1FED Unknown Unknown Unknown dmol3.exe 0000000000568060 Unknown Unknown Unknown dmol3.exe 00000000004126C1 Unknown Unknown Unknown dmol3.exe 00000000004123FE Unknown Unknown Unknown libc.so.6 00007F6E71AF1505 Unknown Unknown Unknown dmol3.exe 0000000000412309 Unknown Unknown Unknown forrtl: severe (40): recursive I/O operation, unit 666, file unknown Image PC Routine Line Source liblib_NEGF.so 00007F562987750A Unknown Unknown Unknown dmol3.exe 0000000000417FF8 Unknown Unknown Unknown dmol3.exe 0000000001671559 Unknown Unknown Unknown libc.so.6 00007F562684A3B0 Unknown Unknown Unknown libpthread.so.0 00007F5626BF0EA0 Unknown Unknown Unknown liblib_NEGF.so 00007F562988CAE1 Unknown Unknown Unknown liblib_NEGF.so 00007F56298487A3 Unknown Unknown Unknown dmol3.exe 000000000041C035 Unknown Unknown Unknown dmol3.exe 00000000007E721F Unknown Unknown Unknown dmol3.exe 000000000100489B Unknown Unknown Unknown dmol3.exe 000000000059E3F1 Unknown Unknown Unknown dmol3.exe 0000000001013730 Unknown Unknown Unknown dmol3.exe 00000000005C1FED Unknown Unknown Unknown dmol3.exe 0000000000568060 Unknown Unknown Unknown dmol3.exe 00000000004126C1 Unknown Unknown Unknown dmol3.exe 00000000004123FE Unknown Unknown Unknown libc.so.6 00007F5626836505 Unknown Unknown Unknown dmol3.exe 0000000000412309 Unknown Unknown Unknown Errors from parallel task 2: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1022292 kB on current thread ... Calling mpi_abort ... Errors from parallel task 3: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1025020 kB on current thread ... Calling mpi_abort ... Errors from parallel task 4: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1027496 kB on current thread ... Calling mpi_abort ... Errors from parallel task 5: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1025088 kB on current thread ... Calling mpi_abort ... Errors from parallel task 6: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart |
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2楼2022-05-14 10:54:34