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stewart1922至尊木虫 (职业作家)
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[求助]
请教：orca 中用CCSD(T)计算单点能出错--提示内存不足 该怎么办？ 已有1人参与
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如果加内存 该用什么命令呢？出错信息附在后面 很急 多谢赐教 ------------------------------------------------------------------------------- ORCA-MATRIX DRIVEN CI ------------------------------------------------------------------------------- -------------------------------- AUTOMATIC CHOICE OF INCORE LEVEL -------------------------------- Memory available ... 256.00 MB Memory needed for S+T ... 4073.60 MB Memory needed for J+K ... 8153.60 MB Memory needed for DIIS ... 57030.38 MB Memory needed for 3-ext ... 25588.23 MB Memory needed for 4-ext ... 123579.54 MB -> Final InCoreLevel ... 0 Error (ORCA_MDCI): not enough memory for computing triples => Memory needed : 2907.75 MB => Memory available : 256.00 MB Process 0: ... aborting the job Process 0: ... aborting the job -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 12. 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. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun has exited due to process rank 0 with PID 5189 on node node143 exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- [node143:05188] 7 more processes have sent help message help-mpi-btl-openib.txt / no active ports found [node143:05188] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages An error has occured in the MDCI module |
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chrinide
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