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stewart1922

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专业: 理论和计算化学

[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

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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