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做吸附，整体结构优化出现错误，真的搞不懂了，来求助大家，感谢大家
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做吸附，整体结构优化出现错误，真的搞不懂了，来求助大家，感谢大家 Message : DMol3 job failed Error: DMol3 exiting Message : License checking of MS dsolid suceessful Message: License checking of MS dsolid suceessful Error : geometry optimization did not oonverge Calling mpi abort Errors from parallel task 2: Error: geometry optimization did not converge Calling mpi_abort ... Errors from parallel task 3: Error: geometry optimization did not converge Calling mpi_abort ... Errors from parallel task 4: Error: geometry optimization did not converge Calling mpi_abort ... Errors from parallel task 5: Error: geometry optimization did not converge Calling mpi_abort ... 发自小木虫IOS客户端 |
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