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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » MS » 计算时出现这种问题，应该如何解决？求助各位大神
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15617151267

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[求助] 计算时出现这种问题，应该如何解决？求助各位大神

2021/03/31@08:18:53  Diagnostics INFO Log file created
2021/03/31@08:18:55  CIF Importer WARN Data block 3D\Atomistic contains unbonded hydrogens.
2021/03/31@08:18:57  CIF Importer WARN No crystal system (cell setting) present in data block global.
2021/03/31@08:18:57  CIF Importer WARN Data block global does not contain any connectivity information.
2021/03/31@08:18:58  CIF Importer WARN Data block FEPHCY does not contain any connectivity information.
2021/03/31@08:19:32  [0JBD6] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt (2)\TiO2_anatase (0 1 0) +NPci.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:19:33  [0JBD6] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:19:33  [0JBD6] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@08:19:50  [2NXXW] - NiPc+CO2 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\NiPc+CO2 CASTEP GeomOpt\NiPc+CO2 CASTEP GeomOpt (2)\NiPc+CO2.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:19:51  [2NXXW] - NiPc+CO2 CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:19:51  [2NXXW] - NiPc+CO2 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@08:20:28  [2NXXW] - NiPc+CO2 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\NiPc+CO2 CASTEP GeomOpt\NiPc+CO2 CASTEP GeomOpt (2)\NiPc+CO2.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:20:29  [2NXXW] - NiPc+CO2 CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:20:29  [2NXXW] - NiPc+CO2 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@08:20:39  [0JBD6] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt (2)\TiO2_anatase (0 1 0) +NPci.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:20:40  [0JBD6] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:20:40  [0JBD6] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@08:27:44  [5UFWG] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR /public/home/msi2018/BIOVIA/MaterialsStudio18.1/bin/intel64/etc/tmi.conf: No such file or directory
2021/03/31@08:27:50  [5UFWG] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt (2)\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:27:51  [5UFWG] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:27:51  [5UFWG] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@08:30:29  [5VX21] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Trapped SIGINT or SIGTERM. Exiting...
2021/03/31@08:31:06  [5VX21] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt (2)\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:31:06  [5VX21] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:31:06  [5VX21] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@08:42:14  [5VCL7] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR /public/home/msi2018/BIOVIA/MaterialsStudio18.1/bin/intel64/etc/tmi.conf: No such file or directory
2021/03/31@08:42:17  [5VCL7] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci.xsd. - Binary file with CASTEP results not present.
2021/03/31@08:42:18  [5VCL7] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@08:42:18  [5VCL7] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
2021/03/31@14:51:41  [5YS38] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\documents\MS4.2\TiO2+NPci_Files\Documents\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt\TiO2_anatase (0 1 0) +NPci.xsd. - Binary file with CASTEP results not present.
2021/03/31@14:51:43  [5YS38] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2021/03/31@14:51:43  [5YS38] - TiO2_anatase (0 1 0) +NPci CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
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ocbrother

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请问你这问题解决了吗。我也碰到了这个问题，能否教我一下如何解决
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2楼2021-06-08 16:26:11
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