error in Transition State Search - bug in windows version

[KrisR]

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

[uwe]

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

[uwe]

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

[KrisR]

The HotFix-1 from 2022 solved the problem.