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Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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Error in `python': double free or corruption (!prev) #69

Open jproman opened 2 years ago

jproman commented 2 years ago

I am writing you because I am trying to use DP5 and I am getting errors at run time.

These are the steps that I am following:

  1. I start the GUI with "python PyDP4_GUI.py"
  2. Add an SD file with two, very similar structures
  3. Add raw NMR data (select my "proton" folder)
  4. Select an output folder
  5. Click on "Clean Structures"
  6. Click on "Solvent" and select DMSO
  7. Click on "Molecular mechanics" and select MacroModel
  8. Click on "DFT Calculations" and select Gaussian. In Advanced Settings I click on "Split Single Poing DFT" and select B3LYP for both the latter and the "NMR Calculations" section
  9. Click on "NMR assignment"
  10. Click on "DP5 Statistics"
  11. Click on "Calculate" button

Right after clicking on the "Calculate" button, the window shuts down and in the console I can see the following error:

QBasicTimer::stop: Failed. Possibly trying to stop from a different thread QBasicTimer::stop: Failed. Possibly trying to stop from a different thread qt.qpa.xcb: xcb_shm_detach() failed with error: 128 (Unknown), sequence: 2493, resource id: 56623117, major code: 130 (Unknown), minor code: 2 qt.qpa.xcb: shmdt() failed (22: Invalid argument) for 0x0 Error in `python': double free or corruption (!prev): 0x00000000049395f0

Could you provide some advice on how to deal with this error?

Thank you very much

Jonathan-Goodman commented 2 years ago

This looks like it may be an error with X11. Are you running the calculations and the GUI on the same computer? This previous issue might help: https://github.com/Goodman-lab/DP5/issues/49

jproman commented 2 years ago

Thank you very much for your quick response. We are running the calculations and the GUI on the same computer.

Finally we have decided to switch to the command line and use it there, and it is working fine for us.