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mypursuit

铜虫 (初入文坛)

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虫号: 734842
注册: 2009-03-29
专业: 理论和计算化学

[求助] 石墨烯构型优化失败求高手指点迷津不胜感激

Warning: occupations of degenerate bands were equalized
Ef                NaNHa             NaNHa    9.84E-06  1145.7m 302

Warning: occupations of degenerate bands were equalized
Ef                NaNHa             NaNHa    1.00E-05  1148.5m 303

Warning: occupations of degenerate bands were equalized
Message: DMol3 job failed
Error: DMol3 exiting
  diis solution failed          4
  diis solution failed          4
  diis solution failed          4
  diis solution failed          4
HP-MPI licensed for Accelrys.
Host 0 -- ip 127.0.0.1 -- ranks 0 - 3

host | 0
======|======
0 : SHM

Prot -  All Intra-node communication is: SHM

Checked out license feature: MS_dmol_site [for msi] (1 copy)

Checked out license feature: MS_dsolid_site [for msi] (1 copy)

Message: License checkin of MS_dmol successful

Message: License checkin of MS_dsolid successful
MPI Application rank 0 exited before MPI_Finalize() with status 200
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       0000003E1D430265  Unknown             Unknown  Unknown
libc.so.6       0000003E1D431D10  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       0000003E1D4334F5  Unknown             Unknown  Unknown
libmpi.so.1       00002AB6408781CC  Unknown             Unknown  Unknown
libmpi.so.1       00002AB64088535E  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041AA2E  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005F8ABC  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000006B4FB9  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005594FF  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000005523B6  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000553E11  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411E44  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411C4C  Unknown             Unknown  Unknown
libc.so.6       0000003E1D41D994  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000411B7A  Unknown             Unknown  Unknown

DMol3.pl message: DMol3 job finished in 22 hr 22 min 16 sec.

完整的OUTMOL 在附件中。求高手赐教

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