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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:
happens with input file c2h4.xyz in the attached archive hess.zip
start xtb (binary release 6.7.0 from GitHub) with any of the following options:
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
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:
c2h4.xyz
in the attached archive hess.zipxtb
(binary release 6.7.0 from GitHub) with any of the following options: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).The text was updated successfully, but these errors were encountered: