TURBOMOLE Users Forum
TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: KrisR on September 01, 2022, 02:03:18 PM
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I've never did it with TMolex but students wants to use it, so here I am.
Two minima refined with the same order| bonding of atoms > one loaded (actually only opened) > Start Job = TS search | Reaction Path sampling | loaded 2nd geometry
Initial linear scan shows nice geometries for whole ScanMovie (alas energy gradient for all points is zero).
[Run local] generates 14 directories, however immediately stops with "WOELFLING_FAILED" file.
scf.out file in 1st directory has on the end this info:
forrtl: severe (29): file not found, unit 11, file C:\Users\Kris\TmoleXProject_ts-test\Woelfling\rechnung-1\scratch\statistics
Image PC Routine Line Source
ridft.exe 00007FF69526ED34 Unknown Unknown Unknown
ridft.exe 00007FF69522DB74 Unknown Unknown Unknown
ridft.exe 00007FF693049465 INTTHR 85 intthr.f
ridft.exe 00007FF692FEBF81 DINTHR 78 dinthr.f
ridft.exe 00007FF692DC2C94 MAIN__.R 581 ridft.f
ridft.exe 00007FF698B643CE Unknown Unknown Unknown
ridft.exe 00007FF699100F64 Unknown Unknown Unknown
KERNEL32.DLL 00007FFB634B7034 Unknown Unknown Unknown
ntdll.dll 00007FFB643E2651 Unknown Unknown Unknown
Indeed neither the sub-folder scratch nor statistics file exist.
Any clues to solve it?
When I do the same under linux the scratch/statistics is generated. Problem is only in windows version that students are using.
Best regards, Kris
p.s.
TmoleX2022 @ Windows10
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Hello,
at that point in time ridft creates a new statistics file which seem to fail. As there is no such file in the directory (as you wrote), the error might stem from file permission problems.
That is an I/O error we have seen on some Windows machines in the past, sometimes an Anti-Virus heuristic tool is scanning the directory or individual files during a calculation. Sometimes it is Windows own indexing tool. In other cases it was not clear why it happened - but the behavior is always very similar: The directory as a whole is read-only while the process is running.
If you retry the job, does it stop at the same position? Or is that a random problem?
Best, Uwe
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Hi,
could you search your TmoleX installation for the executable: woelfling-job.exe Should be in the TURBOMOLE/scripts directory.
The size should be 7.762.936 Bytes and the file is from June 27, 2021.
If you have an MD5 sum or so, it would be even better to check: 1a69430388b4834814e710bff3cc868c
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The HotFix-1 from 2022 solved the problem.