Author Topic: TmoleX on windows looking for remote temporary folders  (Read 1476 times)

gjuhasz

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TmoleX on windows looking for remote temporary folders
« on: October 03, 2022, 06:59:59 AM »
I am using Turbomole on a windows machine and remote servers.
I am using TMoleX to create input and examine the output on the windows installation, and using the remote servers for the actual calculations.

There is a glitch however in this process: when I try to visualize eg orbital of larger systems or start a new job from the output, it relies on the remote system.
Specifically, the windows version of Turbomole is explicitly looking for a TMP folder on the remote server hardcoded in the control file with a $tmp keyword.
Even if I manually erase this line, Turbomole automatically overwrites the control file, inserting back this %tmp generating the error. It is a problem eg when orbital visualization needs calculations on the windows machine.

the error message is:
The system cannot find the path specified.
The system cannot find the path specified.
The system cannot find the path specified.
forrtl: 致命的なエラー (29): ファイルが見つかりません。ユニット 11、ファイル D:\XXX  (where the path after D:\ is not from on the windows D drive but a garbled unix path from the remote machine)

How can I convince TMoleX/Turbomole to abandon its foolish ways and not try to use (and fail while trying) a remote temporary folder?
If I scrap all the calculations and perform a single point calculation on the same system using the xyz of optimized geometry, there is no error. However, it is a very slow and cumbersome solution, which also defeats the purpose of the remote server.


Thank you for your help
Gergely (Greg) Juhasz

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Re: TmoleX on windows looking for remote temporary folders
« Reply #1 on: January 10, 2023, 11:09:53 PM »
Hi,

sorry, I have not seen your post earlier.

TmoleX by default does copy the input to the remote Linux machine, runs the calculation and then copies everything back to the Windows system. The job-directory on the remote machine is deleted afterwards.
That is also true for 3D plot data that you create on the remote machine (if asked to do so when setting up the calculation).

Note that you can generate the same data to visualize orbitals also under Windows directly. If you click on a finished job (with a green check), just open the 3D Builder, click on the 'Orbital Viewer' button and you will get the list of orbitals you can plot individually (or several at the same time). 

There is nothing in TmoleX that adds a temporary directory to the control file (not that I am aware of). So I really do wonder where that $tmp keyword comes from. Note that in Turbomole on the command line a lot of things are done by scripts, and those scripts can easily be modified and extended by the users.

You say that a single-point calculation does work without errors? So which job type is causing the problem - Single Point Properties -> Plot Orbitals ?