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
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