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luyongan木虫 (小有名气)
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【求助】dmol3计算问题
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RMS gradient after line minimization : 0.014451 RMS displacement after line minimization : 0.0227 Energy before line minimization : -9.3531261 Ha Energy after line minimization : -9.3532624 Ha Energy difference : 0.000136 Ha Cumulative number of energy/gradient calls : 125 Message: Transition state search failed Message: QST cycle limit reached Message: Please check the endpoints and OUTMOL for more information QST cycle : 5 Maximum number of QST cycles : 5 Please check structure in the CAR file Cumulative number of energy/gradient calls : 125 TS Search Status: Type, Search #, reaction coord, Energy CG 5 0.391354 -9.35326240 TS Search Status: Type, Search #, reaction coord, Energy CG 5 1.000000 -9.39492764 ============================================================================= Summary of TS calculation Energy of reactant : -3291.2239860 Ha Energy of product : -3291.2413466 Ha Energy of intermediate : -3291.1996813 Ha Location of intermediate : 0.39135 Energy of reaction : -10.894 kcal/mol ============================================================================= Message: DMol3 job failed Error: DMol3 exiting MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 3 pid 7527 on host node35 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 5 pid 7529 on host node35 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 1 pid 7525 on host node35 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 6 pid 7530 on host node35 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 2 pid 7526 on host node35 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 7 pid 7531 on host node35 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 4 pid 7528 on host node35 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 0 pid 7524 on host node35 to ldom 0 (0) HP-MPI licensed for Accelrys. ERROR: ld.so: object 'libmpi_cpu.so' from LD_PRELOAD cannot be preloaded: ignored. Host 0 -- ip 192.168.0.35 -- ranks 0 - 7 host | 0 ======|====== 0 : SHM Prot - All Intra-node commincation is: SHM Checked out license feature: MS_dmol_site Checked out license feature: MS_dsolid_site Message: License checkin of MS_dmol successful MPI Application rank 0 exited before MPI_Finalize() with status 200 Signal Caught: 15 Signal Caught: 15 Message: License checkin of MS_dmol successful Message: License checkin of MS_dmol successful Signal Caught: 15 Signal Caught: 15 Message: License checkin of MS_dmol successful Message: License checkin of MS_dmol successful Signal Caught: 15 Message: License checkin of MS_dmol successful Signal Caught: 15 Signal Caught: 15 Message: License checkin of MS_dmol successful Message: License checkin of MS_dmol successful /bin/rm: cannot remove directory `/tmp/d75306110216': No such file or directory /bin/rm: cannot remove directory `/tmp/d75284110216': No such file or directory /bin/rm: cannot remove directory `/tmp/d75262110216': No such file or directory /bin/rm: cannot remove directory `/tmp/d75273110216': No such file or directory |
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luyongan
木虫 (小有名气)
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2楼2010-11-03 08:47:35