Issue with GFN-FF MD in organic solvents

[moabe84]

Dear xtb developers,
I've been facing a serious issue with running (MTD) MD simulations in organic solvents (like toluene and hexadecane) at the GFN-FF level, crushing with the "MD is unstable, emergency exit" error message. I need to note that the simulations run perfectly in water and also in all solvents at the GFN2-xTB level. I wounder if this is a known issue or if there's a solution to that. Any suggestions/comments are greatly appreciated. Many thanks.

[moabe84]

Adding some updates: The issue was resolved by switching to the latest version (6.7.0). However, I continue to encounter problems with the hexadecane solvent. Again, it works fine at the GFN2-xTB level. Could it be a bug of some sort?