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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Segfaults in aISS submodule with precompiled release 6.7.1 #1078

Closed b-rousse closed 2 months ago

b-rousse commented 3 months ago

Describe the bug The aISS docking submodule segfaults in the latest xtb release (6.7.1) above a certain system size. I can confirm it is not related to OMP environment variables nor the ulimit -s unlimited command. Reverting to version 6.7.0 fixed the problem.

To Reproduce Steps to reproduce the behaviour: Use latest release 6.7.1, try: xtb dock PFOA.xyz cluster_min_3layer.xyz

This is with release version 6.7.1.

Please note I cannot upload .xyz or .inp files, so files minimal_1.xyz and PFOA.xyz have been provided in .txt format. cluster_min_3layer.txt PFOA.txt

Additional notes I tried this on a node with 256 GB RAM, set OMP_NUM_THREADS=1, OMP_STACKSIZE=256G, and ulimit -s unlimited. It still crashed.

cplett commented 3 months ago

Hi, Thank you very much for reporting the bug. The pull request #1089 should fix it, and with the next release, the aISS should work properly again. In the meantime, I suggest using xtb version 6.7.0 or a compiled binary containing the latest pull request to use the docking.