Troubleshooting Olex2 on Linux platforms

Olex2 related issues, ideas, troubleshooting and of course general Olex2 related tomfoolery its all good and welcome. Linux, Mac even Windows all goes in here

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Moderators: oleg, HorstPuschmann

piogun
Trained Monkey
Posts: 9
Joined: 04 Mar 2020, 15:38

Re: Troubleshooting Olex2 on Linux platforms

Post by piogun » 22 Feb 2021, 08:10

Dear Oleg,
sorry for the late reply. I created the file according to your instructions and I don't get the previous error message that I got before.

However, ORCA is not run and I get a red stripe in the GUI saying "Error during NoSpherA2 causing an exception". Another message that I get in the background behind the structure is

Using NO (just cell e.s.d) matrix for the calculation

I don't know where to look for some more logs now to troubleshoot the problem further.

Best,
Piotr

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oleg
Olex2 Boffin
Posts: 831
Joined: 24 Nov 2008, 21:34

Re: Troubleshooting Olex2 on Linux platforms

Post by oleg » 22 Feb 2021, 13:38

Check the structure folder - there will be various log files...

piogun
Trained Monkey
Posts: 9
Joined: 04 Mar 2020, 15:38

Re: Troubleshooting Olex2 on Linux platforms

Post by piogun » 22 Feb 2021, 14:15

The ORCA calculation was not run at all, there was only sucrose.xyz and sucrose.inp file in the Wfn_job folder (I could manually run ORCA with the olex2-generated input file). The NoSpherA2_history folder is empty. The sucrose.NoSpherA2 file only contains:

NoSpherA2 in Olex2 for structure sucrose

Refinement startet at: 2021-02-22 15:12:28.133960
Cycle SCF Energy Max shift: xyz/ESD Label Uij/ESD Label R1 wR2
************************************************************************************
0 2.80 6.65

It appears olex has trouble calling ORCA (tonto does not work either).

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