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Hessian calculations with GFN-FF fail #1054

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ppinski-hqs opened this issue Jun 19, 2024 · 2 comments
Closed

Hessian calculations with GFN-FF fail #1054

ppinski-hqs opened this issue Jun 19, 2024 · 2 comments
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@ppinski-hqs
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ppinski-hqs commented Jun 19, 2024

Describe the bug
Attempting to run different types of Hessian calculations (--hess, --bhess, --ohess) in combination with GFN-FF leads to crashes, even with an optimized starting geometry.

To Reproduce
Steps to reproduce the behavior:

  1. happens with input file c2h4.xyz in the attached archive hess.zip
  2. start xtb (binary release 6.7.0 from GitHub) with any of the following options:
    xtb c2h4.xyz --hess --gfnff --verbose >stdout 2>stderr
    xtb c2h4.xyz --bhess --gfnff --verbose >stdout 2>stderr
    xtb c2h4.xyz --ohess --gfnff --verbose >stdout 2>stderr
    
  3. output showing the failed calculations for all three variants in the archive attached

Expected behaviour
Successful Hessian calculations with GFN-FF.

Additional context
These problems do not appear to happen without the --gfnff flag (that is with GFN2-xTB).

@ppinski-hqs ppinski-hqs added the unconfirmed This report has not yet been confirmed by the developers label Jun 19, 2024
@haneug haneug added bug Something isn't working and removed unconfirmed This report has not yet been confirmed by the developers labels Jun 20, 2024
@haneug
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haneug commented Jun 20, 2024

Maybe @Thomas3R can take a look?

@Thomas3R
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Thomas3R commented Jul 2, 2024

This was an issue with the parallelization of the hessian calculation. Anyone who can not use the bleeding edge version (commit edcfbbe) can still run hessian calculations with GFN-FF on one core. To do so:
export OMP_NUM_THREADS=1,1

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