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pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
117 stars 21 forks source link

Segmentation fault #195

Open Gunwook-Nam opened 4 weeks ago

Gunwook-Nam commented 4 weeks ago

I'm try to install and run the simple example script, but I'm get in trouble with 'Segmentation fault'

image

Since I'm using Windows11, I install and run the pyscf and gpu4pyscf on WSL2. I've tried to test on both Ubuntu 20.04 and 22.04 WSL2, but it didn't work at all. (always return Segmentation fault without any hint)

Please give me some advise, or share your experience. It will be great help.

wxj6000 commented 4 weeks ago

Thank you for the feedback. I am looking into it.

wxj6000 commented 4 weeks ago

I can confirm this bug on Windows. It is most likely due to a bug in libxc, as it works fine for HF. There is a PR to improve the interfaces to libxc, which also avoid illegal operations in libxc (https://gitlab.com/libxc/libxc/-/issues/438).

wxj6000 commented 2 weeks ago

The issue has been fixed in v1.0.1