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mermaid1128

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应助: 15 (小学生)
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虫号: 446318
注册: 2007-10-29
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】运行出错已有1人参与

初学siesta:遇到运行出错如下:

%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: Heavy liquid water, 32 molecules
reinit: -----------------------------------------------------------------------
reinit: System Label: 32_h2o
reinit: -----------------------------------------------------------------------
forrtl: severe (153): allocatable array or pointer is not allocated
Image             PC             Routine          Line       Source
siesta          00000000008A10CD  Unknown             Unknown  Unknown
siesta          000000000089FBD5  Unknown             Unknown  Unknown
siesta          000000000083BD49  Unknown             Unknown  Unknown
siesta          00000000007EDECF  Unknown             Unknown  Unknown
siesta          000000000081D4F1  Unknown             Unknown  Unknown
siesta          000000000079242B  Unknown             Unknown  Unknown
siesta          00000000007825A9  Unknown             Unknown  Unknown
siesta          00000000007595EA  Unknown             Unknown  Unknown
siesta          000000000067AF1C  Unknown             Unknown  Unknown
siesta          000000000057F9B1  Unknown             Unknown  Unknown
siesta          000000000059C78B  Unknown             Unknown  Unknown
siesta          000000000040378C  Unknown             Unknown  Unknown
libc.so.6       00000030E2C1D974  Unknown             Unknown  Unknown
siesta          0000000000403699  Unknown             Unknown  Unknown
Command exited with non-zero status 153
0.00user 0.00system 0:00.00elapsed 60%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+0outputs (0major+486minor)pagefaults 0swaps
"32_h2o.out" 183L, 8487C

请问是什么原因?

谢谢

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