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标题: Molclus+高斯计算单点能时molclus.exe程序崩溃 [打印本页]

作者
Author: moiraaa 时间: 2025-10-21 14:45
标题: Molclus+高斯计算单点能时molclus.exe程序崩溃
各位老师好，我是用molclus加高斯做构想搜索的单点能计算，但是算了27分钟molclus.exe程序就退出去了，后面我用cmd命令调用molclus计算，算了35分钟出现了end of file，不知道是怎么回事
D:\molclus_1.12_Win>molclus.exe
Molclus: A flexible program for searching cluster configurations and molecular conformations
Molclus official website: http://www.keinsci.com/research/molclus.html
Developed by Tian Lu (sobereva@sina.com)    Last update: 2023-Aug-23
Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)
P-L-E-A-S-E properly cite this code as mentioned in the official site

Inputted trajectory file: traj.xyz
Loading basic information from the inputted trajectory file ...
There are totally       7 geometries in the inputted trajectory file

Setting file: settings.ini
Loading setting file ...
Program to be invoked: Gaussian
Task: Single point
All frames in the inputted trajectory file will be processed

Cleaning old output and temporary files...
Deleting *.out *.chk gauSP*
All Gaussian temporary files in current folder have been cleaned

                     *** Configuration    1  ***
Current date: 2025-10-21 Time: 12:49:39
Loading geometry       1 from the inputted trajectory file
Generating gau.gjf...
Running Gaussian: "D:\G16W\g16.exe" gau.gjf gau.out
Single point calculation normally terminated
forrtl: severe (24): end-of-file during read, unit 10, file D:\molclus_1.12_Win\gau.out
Image             PC       Routine          Line       Source
molclus.exe       00E4B5C9  Unknown             Unknown  Unknown
molclus.exe       00E37431  Unknown             Unknown  Unknown
molclus.exe       00E15549  Unknown             Unknown  Unknown
molclus.exe       00E0905A  Unknown             Unknown  Unknown
molclus.exe       00E9148F  Unknown             Unknown  Unknown
molclus.exe       00E9188A  Unknown             Unknown  Unknown
KERNEL32.DLL    75C85D49  Unknown             Unknown  Unknown
ntdll.dll       7777D6DB  Unknown             Unknown  Unknown
ntdll.dll       7777D661  Unknown             Unknown  Unknown
我已经上传了我的附件，请各位老师帮忙看看哪里出了问题

作者
Author: snljty2 时间: 2025-10-21 16:23
本帖最后由 snljty2 于 2025-10-21 16:36 编辑

因为gau.out输出文件第762行有GBK编码的字符“秦始皇”。把你的计算机名和用户名改成纯ASCII字符，重启计算机即可。
第一次看到计算化学程序因为秦始皇报错的。

作者
Author: moiraaa 时间: 2025-10-21 17:48

snljty2 发表于 2025-10-21 16:23
因为gau.out输出文件第762行有GBK编码的字符“秦始皇”。把你的计算机名和用户名改成纯ASCII字符，重启计算 ...

好的，谢谢你

作者
Author: moiraaa 时间: 2025-10-22 13:44

snljty2 发表于 2025-10-21 16:23
因为gau.out输出文件第762行有GBK编码的字符“秦始皇”。把你的计算机名和用户名改成纯ASCII字符，重启计算 ...

老师好，我重新设置了用户名和电脑名，但是还是出现了问题
D:\molclus_1.12_Win>molclus.exe
Molclus: A flexible program for searching cluster configurations and molecular conformations
Molclus official website: http://www.keinsci.com/research/molclus.html
Developed by Tian Lu (sobereva@sina.com)    Last update: 2023-Aug-23
Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)
P-L-E-A-S-E properly cite this code as mentioned in the official site

Inputted trajectory file: traj.xyz
Loading basic information from the inputted trajectory file ...
There are totally       7 geometries in the inputted trajectory file

Setting file: settings.ini
Loading setting file ...
Program to be invoked: Gaussian
Task: Single point
All frames in the inputted trajectory file will be processed

Cleaning old output and temporary files...
Deleting *.out *.chk gauSP*
All Gaussian temporary files in current folder have been cleaned

                     *** Configuration    1  ***
Current date: 2025-10-22 Time: 12:00:17
Loading geometry       1 from the inputted trajectory file
Generating gau.gjf...
Running Gaussian: "D:\G16W\g16.exe" gau.gjf gau.out
Single point calculation normally terminated
forrtl: severe (24): end-of-file during read, unit 10, file D:\molclus_1.12_Win\gau.out
Image             PC       Routine          Line       Source
molclus.exe       00D1B5C9  Unknown             Unknown  Unknown
molclus.exe       00D07431  Unknown             Unknown  Unknown
molclus.exe       00CE5549  Unknown             Unknown  Unknown
molclus.exe       00CD905A  Unknown             Unknown  Unknown
molclus.exe       00D6148F  Unknown             Unknown  Unknown
molclus.exe       00D6188A  Unknown             Unknown  Unknown
KERNEL32.DLL    76305D49  Unknown             Unknown  Unknown
ntdll.dll       7734D6DB  Unknown             Unknown  Unknown
ntdll.dll       7734D661  Unknown             Unknown  Unknown

请问老师，还有什么其他问题吗

作者
Author: snljty2 时间: 2025-10-22 16:37

moiraaa 发表于 2025-10-22 13:44
老师好，我重新设置了用户名和电脑名，但是还是出现了问题
D:\molclus_1.12_Win>molclus.exe
Molclus: ...

settings.ini里面的energyterm=空格后面要写"HF="，不要写"DFT="，因为是读最后archive部分“HF=”后面的内容，不管是HF还是DFT都是用的HF=。看手册《使用molclus程序做团簇构型搜索和分子构象搜索》。

作者
Author: moiraaa 时间: 2025-10-23 10:07

snljty2 发表于 2025-10-22 16:37
settings.ini里面的energyterm=空格后面要写"HF="，不要写"DFT="，因为是读最后archive部分“HF=”后面的 ...

好的，谢谢老师，已经成功了

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