-
Notifications
You must be signed in to change notification settings - Fork 14
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
Segfault running tests of optking 0.3.0 #101
Comments
Test ran fine for me with python 3.10 and recent psi4 build. Of the 4 tests in test_ccsd_g_opt.py, the 4th one (involving (T) gradients) is marked long. It took 20 min on my Mac, but didn't seem to be using a lot of CPU. Even so, I am surprised at how slow this test runs for H2O and CH2. I wonder if changing the default/minimum psi4 memory would help. @AlexHeide , thoughts? |
Hi susi. First, as far as the tests running slowly, some of the dimers are the worst culprits. Second, I'm not seeing the segfault either on my personal machine. I see on koji that there have been attempts to build psi4 1.3.2 for F41 release. Can you tell me what your build setup is? I've only ever used conda to provide dependencies on F40 before. It looks like |
Dr. King, are you running a true aarch64 build for psi4? The four test_ccsd_g_opt On a separate note:
If the tests are indeed just running that slowly on some platforms, it'd probably be best to rewrite the test for df-ccsd(t). |
Yes, it's by ccenergy energy points. I'll check on the build. |
Is there something wrong with using Clang 18 for the psi4 build? My MacBook Pro is running very slow, but I'm suspecting the anti-virus software on it. |
Yes, a reduced test set might be useful.
The build setup is all seen on koji. This was on Fedora 40 with psi4-1.3.2-22.fc40.x86_64. I have just been able to build psi4 1.9.1 which might solve the crash. |
The tests should also have an option for disabling anything that requires access to pubchem, since the build system is isolated from the internet. |
Hi,
I am packaging optking for Fedora to finally be able to update psi4 from 1.3.2 to the latest release. Unfortunately, optking's tests run extremely slowly, and there is even a segfault
It sort of looks like the segfault is triggered by Psi4's coupled cluster code
and newer releases of Psi4 may not be vulnerable to this issue.
The text was updated successfully, but these errors were encountered: