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CP2K 2026.1 + OpenMPI 5.0.9 运行 NEB 计算,程序报错:
mp_world_finalize: assert failed: leaking communicators 1
随后 MPI_ABORT 终止所有进程。
具体显示问题如下:
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ mp_world_finalize: assert failed: leaking communicators 1 *
* | *
* O/| *
* /| | *
* / \ mpiwrap/message_passing.F:1364 *
*******************************************************************************
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 15 in communicator MPI_COMM_WORLD
Proc: [[12098,1],15]
Errorcode: 1
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.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
prterun has exited due to process rank 15 with PID 0 on node localhost calling
"abort". This may have caused other processes in the application to be
terminated by signals sent by prterun (as reported here).
--------------------------------------------------------------------------
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