Author Topic: 2015.rc2 job manager  (Read 1934 times)

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Offline ams_nanolab

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2015.rc2 job manager
« on: September 17, 2015, 09:03 »
How to see the log file as the calculation is running in the job manager for the 2015.rc2 ? The job manager interface seems rather complicated and it's really annoying being unable to see the log by default as a job is launched. Please correct the issue, as an advanced user it is always reassuring to see the calculation progressing real time.

Offline Anders Blom

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Re: 2015.rc2 job manager
« Reply #1 on: September 17, 2015, 09:52 »
Agree something is not working 100% - looking into it.
To see the log update more or less in real time (note that we are not in control of when the file is flushed, that's up the operating system!) you should start the task "Read log". But I agree this should not be necessary for local jobs, it should start automatically.

Offline ams_nanolab

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Re: 2015.rc2 job manager
« Reply #2 on: September 30, 2015, 14:39 »
Could you give option to change the default Job manager. I saw the old job manager to be available after installing the add-on but, I think for local users, we should have an option to choose the job manager we want, since not all are keen on saving python file. Also the new job manager automatically sets names etc. I think there should definitely be an option to uninstall the new job manager and revert back to the old one (for local users at least).

Offline Jess Wellendorff

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Re: 2015.rc2 job manager
« Reply #3 on: September 30, 2015, 15:03 »
I doubt that supporting several different versions of the Job Manager will be feasible. There is a very good reason why we chose to change the "old" Job Manager: We wanted to create a better one. This is what we are working on.

Offline ams_nanolab

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Re: 2015.rc2 job manager
« Reply #4 on: September 30, 2015, 15:07 »
Unfortunately it's not changed for the better (I have been a long time user of ATK). Please make some improvements before the final release.

Offline Anders Blom

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Re: 2015.rc2 job manager
« Reply #5 on: September 30, 2015, 21:54 »
The new job manager allows you to run in parallel on your own machine, the old one didn't. The new one can submit jobs to a remote cluster, before you had to copy the script by hand, manually, and copy the results back, and write your own PBS script, etc. These are huge improvements that users have specifically asked for, for many years, and could not be implemented in the old Job manager.

The ability to run a simple script locally should be roughly the same as in the old one. There have certainly been some bugs in the preview versions, for sure, and we'll  do our best to fix any new ones that come up, but once you learn the new approach I'm sure you will appreciate it. Else, do feel free to provide your concrete input on possible improvements.

As for not wanting to save Python scripts, I both agree and disagree. In general, I don't think you would ever not want to save your script for a serious calculation - the script is the only complete record of what the calculation actually is, and the only way to rerun it in a new version or with modified parameters. Sadly, in the past we have had several support cases where users have problems with calculations, but didn't save the script, so we can't help. Saving your script before you run is always the best practice.

I do see situations where you run small test scripts and perhaps it's not necessary to save them, but the only hassle now is that you have to delete some unwanted files in the end. Just call them test1.py and in the end it's easy to identify what to clean up.

I didn't understand the point about "automatically assigning names", since there is no concept of "names" in VNL... The output file is named x.log if your input file is x.py, that's true, but that's pretty logical and makes it easy to keep track of things, doesn't it? Otherwise there is no naming that can't be modified by the user.

But again - all constructive feedback is most welcome, and we'll keep improving it. However, comments like "please make some improvements" are pretty useless, to be honest.
« Last Edit: September 30, 2015, 21:56 by Anders Blom »

Offline ams_nanolab

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Re: 2015.rc2 job manager
« Reply #6 on: October 5, 2015, 08:04 »
Yup agreed, so here's a more detailed dsescription of the issue with naming of files

Say I am doing a calculation on Molybdenite structure for bands in some (nc) file, optical spectra in other etc. etc. , now as I import the structure from builder to scripter window the default name of nc file is molybdenite.nc which is fine  :) now I want to change the name in the script generator to molybdenite_bands.nc and do that.

What I expect is when I submit to job manager it should save the script as molybdenite_bands.py , but that doesn't happen and it saves as molybdenite.py.

Maybe I'm being lazy  ;D but don't you think it would be convenient if I don't have to change the name of the file twice, but only once (in the scripter).

That's one of the things I meant by "please improve"  ;)

Offline Anders Blom

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Re: 2015.rc2 job manager
« Reply #7 on: October 5, 2015, 09:37 »
I see what you mean, but there is no simple solution right now. One could imagine in the future a "script name" setting in the Script Generator that spills over onto both the Python and NC default file names, but this is in fact a Script Generator feature, and not related to the Job Manager at all!

What you are saying is take the NC file and convert to Python, but I'm sure someone else could give the opposite use case where this is unwanted (for instance, placing several structures in one NC file, but using different Python names). What I think should be easier, instead, is to perform post-processing like compute the band structure of a converged calculation without going through the Builder>Script Generator again - I have a prototype addon for that :)

Offline ams_nanolab

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Re: 2015.rc2 job manager
« Reply #8 on: October 6, 2015, 09:53 »
a "script name" setting in the Script Generator would be an excellent solution  ;D