使用orca算单点能时报error in MDCI

YjLiu · 发表于 Post on 2020-9-27 19:07:18

具体的报错信息如下：
Starting integral evaluation:
Error in AddMatrix: Failed to add 345 10 to IM1SP.KHalf.tmp_iaao1_aa.tmp.proc0
[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 0]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 9]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 10]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 16]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 17]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 18]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 19]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 20]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 21]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 25]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 26]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 1]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 2]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 3]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 4]: Error in PAL_fseek
[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 5]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 6]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 7]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 8]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 12]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 13]: Error in PAL_fseek
[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 14]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 15]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 24]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 27]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 22]: Error in PAL_fseek

[file orca_tools/Tool-Parallel/pal1.cpp, line 2741, Process 23]: Error in PAL_fseek

-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
-------------------------------------------------------

ORCA finished by error termination in MDCI

因为是第一次用orca，实在是不懂，如果有什么错误还请各位老师指正，多谢！

wzkchem5 · 发表于 Post on 2020-9-27 23:06:50

可能是硬盘空间不足

量化小菜鸡 · 发表于 Post on 2020-9-28 04:13:17

你用的DLPNO吗？有时候内存不够也会出问题。

YjLiu · 发表于 Post on 2020-9-28 09:25:00

量化小菜鸡发表于 2020-9-28 04:13
你用的DLPNO吗？有时候内存不够也会出问题。

老师您好，我用的是Approximated CCSD(T)/CBS with help of MP2这个方法，请问对于这个方法，21个原子的开壳层体系大概会产生多大的临时文件呀。谢谢！

YjLiu · 发表于 Post on 2020-9-28 09:42:36

wzkchem5 发表于 2020-9-27 23:06
可能是硬盘空间不足

请问老师怎么才能知道会产生多少临时文件？谢谢

wzkchem5 · 发表于 Post on 2020-9-28 10:32:45

YjLiu 发表于 2020-9-28 09:25
老师您好，我用的是Approximated CCSD(T)/CBS with help of MP2这个方法，请问对于这个方法，21个原子的 ...

跟基组大小，以及是否用了TightPNO有关

wzkchem5 · 发表于 Post on 2020-9-28 10:33:18

YjLiu 发表于 2020-9-28 09:42
请问老师怎么才能知道会产生多少临时文件？谢谢

最简单方式就是跑崩了以后看看硬盘有没有满。。。

YjLiu · 发表于 Post on 2020-9-28 11:09:26

wzkchem5 发表于 2020-9-28 10:33
最简单方式就是跑崩了以后看看硬盘有没有满。。。

嗯嗯超算的话算完之后临时文件会自动删除，

请问硬盘占用记录可以看吗

wzkchem5 · 发表于 Post on 2020-9-29 18:22:12

YjLiu 发表于 2020-9-28 11:09
嗯嗯超算的话算完之后临时文件会自动删除，请问硬盘占用记录可以看吗

如果算完立刻删那估计看不到。。。不过你可以写一个脚本，每秒查询一次硬盘占用情况，打印到log里。。。

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[ORCA] 使用orca算单点能时报error in MDCI