"forrtl: warning (768): Internal file write-to-self; undefined results" for Crest 2.12

[lizhiq16]

------------------------------------------------
Generating MTD length from a flexibility measure
------------------------------------------------
forrtl: warning (768): Internal file write-to-self; undefined results
 Calculating WBOs... done.
forrtl: warning (768): Internal file write-to-self; undefined results
 Calculating NCI flexibility... done.
     covalent flexibility measure :   0.005
 non-covalent flexibility measure :   0.816
 flexibility measure :   0.030
 t(MTD) / ps    :     2.5
 Σ(t(MTD)) / ps :    15.0 (6 MTDs)

The search process seems went smoothly, but why this warning (768) was given (xtb-6.5.0+crest-2.12)? And it seems that crest-2.11.2 is not compatible with xtb-6.5.0. When used this combination, the optimization use gfn0 but not gfn2 as default?

[pprcht]

I don't quite know where the forrtl warning is coming from, but I have noticed them myself. They do not seem to appear for all systems, which is a bit strange. And yes, the search process seems unaffected.

The defaults were not changed for xtb 6.5.0, it should work the same as before. But I will look into that again.

[lizhiq16]

the molecule I used was benzaldehyde, you may try to reproduce it.

[pprcht]

#122 should fix the forrtl message. Although I'm not sure why it happened in the first place.

As for the xtb-6.5.0 dependence, I have checked both crest 2.12 and crest 2.11.2 again with several molecules, but found nothing out of the ordinary (besides this forrtl stuff). Did you look at the flexibility measure calculation when you checked this? Because this is always done with an GFN0 and a GFN-FF singplepoint in order to be consistent.

[github-actions[bot]]

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.