标题: ORCA报错I/O OPERATION FAILED [打印本页] 作者Author: wangwj 时间: 2025-1-9 14:02 标题: ORCA报错I/O OPERATION FAILED 各位老师好，本人基础较弱，最近在集群上做了一些结构优化计算，有些任务报错信息是:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! FATAL ERROR ENCOUNTERED !!!
!!! ----------------------- !!!
!!! I/O OPERATION FAILED !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! FATAL ERROR ENCOUNTERED !!!
!!! ----------------------- !!!
!!! I/O OPERATION FAILED !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
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mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[10860,1],1]
Exit code: 64
输入文件为：! B3LYP D3 def2-TZVP def2/J RIJCOSX opt freq tightSCF noautostart miniprint nopop CPCM(acetonitrile)
%maxcore 1024 #Mb
%pal nprocs 10 end
* xyz 0 1
C 0.39665 -5.59980 0.04617
C 0.36715 -5.66667 -1.48417
C -0.97917 -5.79695 -2.19189
C -2.11599 -6.42135 -1.39110
C -2.03222 -6.04148 0.05940
C -0.74267 -6.36531 0.65212
C -3.02256 -5.44178 0.74112
C -1.50721 -8.29961 1.97307
C -0.51770 -7.37048 1.51171
C -1.26323 -9.58912 2.28174
C 0.06771 -10.30553 2.20835
C -2.34698 -10.54857 2.68555
C -2.13979 -11.14728 4.11485
..........
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检查过了环境、磁盘、内存，不知道是哪里出现了问题，求大佬解答，万分感谢！！