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[求助]
TS confirmation无法进行，求大牛指导 已有1人参与
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TS confirmation提交后，马上就失败，显示以下原因 Error: Molecular superposition and fix atoms are incompatible Message: DMol3 job failed Error: DMol3 exiting 目前考虑是不是我在搜索过渡态前原子配对时没有勾选superimpose structures有关，可是在勾选时TS Search时就不能进行，又显示以下错误 Error: Fixed coordinate mismatch: 70.958090 70.889874 Error: Fixed coordinates should match in both structures to within 0.0010 Message: DMol3 job failed Error: DMol3 exiting 现在纠结问题究竟出在什么地方了？大家帮忙分析分析 |
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Setting up periodic cell information Message: DMol3 job failed Error: DMol3 exiting Error: Fixed coordinate mismatch: 0.000000 0.001581 Error: Fixed coordinates should match in both structures to within 0.0010 Error: Fixed coordinate mismatch: 0.000000 0.001581 Error: Fixed coordinates should match in both structures to 重复n行 MPI Application rank 15 exited before MPI_Finalize() with status 200 OMP: Warning #2: Cannot open message catalog "libiomp5.cat": OMP: System error #2: No such file or directory OMP: Hint: Check NLSPATH environment variable, its value is "(null)". OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8". OMP: Info #3: Default messages are used. OMP: Error #13: Assertion failure at kmp_alloc.c(2201). OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/. OMP: Warning #2: Cannot open message catalog "libiomp5.cat": OMP: System error #2: No such file or directory OMP: Hint: Check NLSPATH environment variable, its value is "(null)". OMP: Hint: Check LANG environment variable, its value is "zh_CN.UTF-8". OMP: Info #3: Default messages are used. OMP: Error #13: Assertion failure at kmp_alloc.c(2201). OMP: Hint: Please submit a bug report with this message, compile and run commands used, and machine configuration info including native compiler and operating system versions. Faster response will be obtained by including all program sources. For information on submitting this issue, please see http://www.intel.com/software/products/support/. forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00000039E2A32625 Unknown Unknown Unknown libc.so.6 00000039E2A33E05 Unknown Unknown Unknown dmol3_mpi.exe 000000000169AC5A Unknown Unknown Unknown dmol3_mpi.exe 000000000168EE71 Unknown Unknown Unknown dmol3_mpi.exe 0000000001683F32 Unknown Unknown Unknown dmol3_mpi.exe 00000000016BCEF7 Unknown Unknown Unknown dmol3_mpi.exe 0000000001691A85 Unknown Unknown Unknown dmol3_mpi.exe 000000000169B36C Unknown Unknown Unknown libc.so.6 00000039E2A35B22 Unknown Unknown Unknown libmpi.so.1 00007F353878F1CC Unknown Unknown Unknown libmpi.so.1 00007F353879C35E Unknown Unknown Unknown dmol3_mpi.exe 000000000041AA2E Unknown Unknown Unknown dmol3_mpi.exe 00000000005F8ABC Unknown Unknown Unknown dmol3_mpi.exe 000000000052B61D Unknown Unknown Unknown dmol3_mpi.exe 00000000004ECA1A Unknown Unknown Unknown dmol3_mpi.exe 0000000000411EE0 Unknown Unknown Unknown dmol3_mpi.exe 0000000000411C4C Unknown Unknown Unknown libc.so.6 00000039E2A1ED5D Unknown Unknown Unknown dmol3_mpi.exe 0000000000411B7A Unknown Unknown Unknown forrtl: error (76): Abort trap signal 说是在始态和终态结构中的坐标不匹配，但是我preview之前match都对应的挺好啊 |
14楼2019-04-21 16:16:52
2楼2013-05-02 20:30:57
3楼2013-08-03 20:47:55
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木虫 (小有名气)
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4楼2014-03-19 11:23:10