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sdnuzll金虫 (初入文坛)
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[求助]
NWCHEM:failed qmmm_energy_gradient
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最近在做qm/mm md，遇到了failed qmmm_energy_gradient，对基组，收敛条件，初始结构等做了很多修改还是没能解决。哪位高手能帮忙看一下这是哪个地方的问题？不胜感激！！！下面是.out文件里的错误，如果还需要什么文件，很乐意提供。 Bq nuclear interaction energy = -0.127968804826177 ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 qmmm_main failed qmmm_energy_gradient 0 qmmm_main failed qmmm_energy_gradient 0 qmmm_main failed qmmm_energy_gradient 0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 9 in communicator MPI_COMM_WORLD with errorcode 0. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- Last System Error Message from Task 0:: Inappropriate ioctl for device Last System Error Message from Task 1:: Numerical result out of range Last System Error Message from Task 2:: Numerical result out of range Last System Error Message from Task 3:: Numerical result out of range Last System Error Message from Task 4:: Numerical result out of range Last System Error Message from Task 5:: Numerical result out of range Last System Error Message from Task 6:: Numerical result out of range Last System Error Message from Task 7:: Numerical result out of range Last System Error Message from Task 8:: Numerical result out of range Last System Error Message from Task 9:: Numerical result out of range Last System Error Message from Task 10:: Numerical result out of range Last System Error Message from Task 11:: Numerical result out of range Last System Error Message from Task 12:: Numerical result out of range Last System Error Message from Task 13:: Numerical result out of range Last System Error Message from Task 14:: Numerical result out of range Last System Error Message from Task 15:: Numerical result out of range Last System Error Message from Task 16:: Numerical result out of range Last System Error Message from Task 17:: Numerical result out of range Last System Error Message from Task 18:: Numerical result out of range Last System Error Message from Task 19:: Numerical result out of range Last System Error Message from Task 20:: Numerical result out of range Last System Error Message from Task 21:: Numerical result out of range Last System Error Message from Task 22:: Numerical result out of range Last System Error Message from Task 23:: Numerical result out of range ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 79: task qmmm dft dynamics ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 0:0:qmmm_main failed qmmm_energy_gradient:: 0 (rank:0 hostname:node2 pid:9226):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 1:1:qmmm_main failed qmmm_energy_gradient:: 0 (rank:1 hostname:node2 pid:9227):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 2:2:qmmm_main failed qmmm_energy_gradient:: 0 (rank:2 hostname:node2 pid:9228):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 3:3:qmmm_main failed qmmm_energy_gradient:: 0 (rank:3 hostname:node2 pid:9229):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 4:4:qmmm_main failed qmmm_energy_gradient:: 0 (rank:4 hostname:node2 pid:9230):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 6:6:qmmm_main failed qmmm_energy_gradient:: 0 (rank:6 hostname:node2 pid:9232):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 5:5:qmmm_main failed qmmm_energy_gradient:: 0 (rank:5 hostname:node2 pid:9231):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 7:7:qmmm_main failed qmmm_energy_gradient:: 0 (rank:7 hostname:node2 pid:9233):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 9:9:qmmm_main failed qmmm_energy_gradient:: 0 (rank:9 hostname:node2 pid:9235):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 8:8:qmmm_main failed qmmm_energy_gradient:: 0 (rank:8 hostname:node2 pid:9234):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 10:10:qmmm_main failed qmmm_energy_gradient:: 0 (rank:10 hostname:node2 pid:9236):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 11:11:qmmm_main failed qmmm_energy_gradient:: 0 (rank:11 hostname:node2 pid:9237):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 12:12:qmmm_main failed qmmm_energy_gradient:: 0 (rank:12 hostname:node2 pid:9238):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 14:14:qmmm_main failed qmmm_energy_gradient:: 0 (rank:14 hostname:node2 pid:9240):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 13:13:qmmm_main failed qmmm_energy_gradient:: 0(rank:13 hostname:node2 pid:9239):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 16:16:qmmm_main failed qmmm_energy_gradient:: 0 (rank:16 hostname:node2 pid:9242):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 15:15:qmmm_main failed qmmm_energy_gradient:: 0 (rank:15 hostname:node2 pid:9241):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 17:17:qmmm_main failed qmmm_energy_gradient:: 0 (rank:17 hostname:node2 pid:9243):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 18:18:qmmm_main failed qmmm_energy_gradient:: 0 (rank:18 hostname:node2 pid:9244):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 20:20:qmmm_main failed qmmm_energy_gradient:: 0 (rank:20 hostname:node2 pid:9246):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 19:19:qmmm_main failed qmmm_energy_gradient:: 0 (rank:19 hostname:node2 pid:9245):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 For further details see manual section: No section for this category 21:21:qmmm_main failed qmmm_energy_gradient:: 0 (rank:21 hostname:node2 pid:9247):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 qmmm_main failed qmmm_energy_gradient 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 23:23:qmmm_main failed qmmm_energy_gradient:: 0 (rank:23 hostname:node2 pid:9249):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 22:22:qmmm_main failed qmmm_energy_gradient:: 0 (rank:22 hostname:node2 pid:9248):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 -------------------------------------------------------------------------- mpirun has exited due to process rank 3 with PID 9229 onnode node2 exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- [node2:09225] 16 more processes have sent help message help-mpi-api.txt / mpi-abort [node2:09225] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages |
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sdnuzll
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sdnuzll
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