optimizer crash about geometric HOT 4 OPEN

Hello Michal,

Thanks for sharing, this seems to be a rare error and I don't have any examples here that can reproduce it. For these cases, one possibility is you can change the coordinate system, for example using --coordys dlc on the command line. It would also be good if you could visualize the structure to make sure nothing truly unexpected is happening.

If you could write out the self.H variable to a file, right before the line below is called, and share the matrix with me, I may be able to reproduce the error and let you know if I can come up with a fix. I believe the matrix does not contain any information that would allow someone to deduce the original structure.

Eig1 = np.linalg.eigh(self.H)[0]

You can do this by editing the line indicated in the file above to the following:

try:
    Eig1 = np.linalg.eigh(self.H)[0]
except:
    np.save("not_converged.npy", self.H)
    raise RuntimeError("Eigenvalues did not converge")

Thanks,

• Lee-Ping

from geometric.

Hi @leeping,

I am also seeing this consistently for molecules when performing 2D torsiondrives. I have attached the json input for an optimisation extracted from the 2D scan run in QCFractal. The job requires xtb-python and can be run via the QCEngine CLI using qcengine run-procedure geometric geo_fail.json. Let me know if there is anything else I can provide to help debug the issue. Note I am using coordsys=dlc.
geo_fail.json.txt

Update: changing the coordsys to tric avoids the issue.

from geometric.

from geometric.

@jthorton I noticed that this issue has been open for a long time now. Is it still an issue with the latest release?

from geometric.