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[求助]
石墨烯 构型优化失败 求高手指点迷津 不胜感激
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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 Checked out license feature: MS_dsolid_site 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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2楼2011-08-28 09:27:19
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