Joe Gilkes

Strange, my initial result was with my own compilation of `xtb` 6.4.1 on Intel 2019 so I downloaded the precompiled release of 6.4.1 to give that a go and it...

This is still occurring randomly within the precompiled release of `xtb` 6.4.1, although the error is behaving slightly differently than with my personally compiled version. `xtb` is encountering the NaNs...

I've also observed this error with slightly different behaviour, where the calculation fully freezes at the same point in the xTB output (iteration 17 of the final singlepoint calculation) and...

Ahh I see, yeah I've given the `select()` + `onselect()` combo a go on my end and it also fails to update the map. Thanks, looking forward to the fix!

Excellent, thank you!

I've been having the same issue, my workaround for now has been to set the `LD_PRELOAD` environment variable whenever I start a Julia REPL/script, ie. `LD_PRELOAD=/path/to/my_conda_env/lib/libstdc++.so.6 julia` This is a...

Just tested with both Conda xTB 6.5.0 and 6.5.1, and with the standalone 6.5.1 release from GitHub. The issue still persists with both Conda versions, although it required new H2...

Also worth mentioning that Conda xTB 6.5.1 is also sending this to `stderr` when the usual NaN energy behaviour in the original comment happens: `normal termination of xtb` `Note: The...

After generating thousands of H2 geometry files which match the erroring ones as closely as possible (down to exact whitespace placement and significant figures in the xyz file, and the...

Turns out I was being too impatient - the above script actually does allow me to reproduce the bug on completely different hardware! It does take quite a few trials...