-
Notifications
You must be signed in to change notification settings - Fork 42
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
[BUG] - QCG Terminates with Backtrace #357
Comments
Also, I can confirm the same error when running example 2 on the documentation website found here. I'm using |
Also can confirm this isn't a |
Hi, which version of xtb are you using for the CREST runs? In version 6.7.1, there was a bug that caused a segmentation fault in the docking module, which might be the reason for the error you encountered. If you're using this version, I recommend switching to 6.7.1 or to the bleeding edge version of xtb to avoid this issue. |
I'm not using an xtb binary. I'm using the CREST |
QCG still uses xtb, there is a disclaimer in the README.md. It will have uses whatever binary it has found as there should be a error stop if none is present. |
I see! That could be the issue! Really appreciate the feedback here to know what's going on. It would be excellent if the program communicated these types of messages ( Much thanks! Lemme try to run in an environment with an |
It actually already does that, here's the relevant part in QCG: Lines 56 to 71 in a12cb48
Are you sure there wasn't an xtb somewhere in path? |
Ah. I see. And yes, I have Is there some reason you'd expect this executable to not work? |
Describe the bug
Running a quantum cluster growth calculation terminates with what appears to be a an issue reading structures.
To Reproduce
crest solute.xyz --qcg solvent.xyz --nsolv 10 --keepdir --gfnff --chrg 0 --uhf 0
solute.xyz
solvent.xyz
CREST Stdout
Expected behavior
The QCG algorithm would execute correctly.
The text was updated successfully, but these errors were encountered: