foxtran

Fixed now.

@amyjystad, your calculation was restarted on AWS. Also, you are using different versions of xtb: it also can be a reason that you do not see this issue on your...

https://conda-metadata-app.streamlit.app/?q=conda-forge%2Flinux-aarch64%2Fxtb-6.7.1-h0fb133d_2.conda As I see, GCC-13 is used. Unfortunately, I do not see optimization flags, but I would expect -O3 and therefore Arm build is broken. (Fixed in #1121)

Since different MPI threads use separate address space, there should not be any issues. However, some parts of xtb uses disk I/O, so they can be potentially affected (like CPCM-X...

Problematic line: https://github.com/grimme-lab/xtb/blob/41059b44d84a07dfd99a051e4409ef654faca939/src/david2.f90#L340

@awvwgk, what is minimum supported version of GCC? Do you keep some version that must compile xtb always?

@thfroitzheim, what is about in-source profiler? :-)

@marvinfriede, can we merge it?

@marvinfriede, ping :-)

> Why do we limit this at all? Now, there is no limits. All freqs will be checked. > Isn't this the same issue we see in https://github.com/grimme-lab/xtb/pull/1210. They are...