atkpython stopped working error...

[Heinz]

Dear friends, I installed the 2015 rc2 version and it constantly gives the following error in any simulation:

Code

Calculating Density Matrix : 
** Back Engine Exception : LU factorization failed
** Location of Exception : linearsystems.cpp:663

There's no problem when I run a simulation on my laptop but the above error is given on my desktop pc which has 16gb ram and a better processor. I uninstalled rc1 and installed rc2 and tried a lot but couldn't overcome this problem. I'd be glad if you could help. Best regards. Heinz.

[Anders Blom]

Even if you run a tiny example??? Windows/Linux?

[Heinz]

Thank you. Yes, a small problem (graphene nanoribbon bandstructure example.) I'm using Win7 in both desktop and laptop PC and desktop PC has 16GB RAM and i5 processor while laptop has 8GB RAM and again i5 processor. Both have free space on C drives. Error occurs on desktop PC while it has better RAM.

[Anders Blom]

The only thing that comes to mind is a conflict with the MKL library. Do you have any other installed than the one shipped with ATK?

[Heinz]

No I didn't install any other library. In fact this error was first given when I tried 2015 rc1 version and in rc2, it seems the same problem. Perhaps I couldn't install rc1 properly and then couldn't uninstall it completely. Is there a way to uninstall everything (libraries and dependencies etc) other than the standard uninstall from the start menu? So that a clean install of rc2 can be done. Thanks.

[Anders Blom]

For a complete uninstall it should be enough to remove the installation directory and clean up the PATH.

Perhaps you could download Process Monitor (an excellent tool) from here: https://technet.microsoft.com/en-us/library/bb896645.aspx
Run it, and add a filter on "atkpython" in the process path, and run a small bulk DFT calculation, anything really that fails. If you then save the log and send, we'll be happy to have a look.

[Heinz]

Thanks. I saved the log file but it's 77MB and couldn't load here. Where should I send it? Thanks.

[Anders Blom]

You can use http://sprend.com/ or similar service (Dropbox, Google Drive) and just email me the link

[Anders Blom]

I downloaded your log file, but it would be nice to also see the full log file and input.

Also, please try something REALLY simple, like bulk gold. This seems to be a device run, plus the filenames used is weird ("=" in the filename is not a great idea), and - run it from the command line (in serial), do not attempt to use the Job Manager or MPI.

[Heinz]

Hi, thanks for checking the log file. It now works fine. My random solution was to delete .matplotlib folder in the user folder and then re-install ATK 2015.rc2. Then I guess the problem was with matplotlib libraries. Hope this helps somebody. Regards.

[Anders Blom]

Thanks a lot for posting the solution! The reinstall should not be necessary, it would be enough to just delete the folder, it's then recreated when you run VNL/ATK the next time.

Again thanks!

[Heinz]

Thanks. Regards.