I was just trying to run the psi4-1.4a2/tests**/dfccsd-t-grad1** test with
added to the input, and it fails (badly) with psi_1.4_rc1.
All energies (RHF,CCSD,T) are identical, but the gradient changes dramatically compared to a single-threaded run.
Thanks a lot in advance for any hint/advice on that subject.
Is this a self-compiled version or obtained from conda?
I can reproduce the errors.
This is concerning and we will have a look at this ASAP.
I think we have fixed that problem, which is related to a function in libmints. The new code along with the uhf-ccsd(t) grad is completed, which will be added to Psi4 very soon. We are just adding new tests for new capabilities.
Follow the github issue for updates on this matter threading error in DF-CCSD(T) gradient · Issue #2192 · psi4/psi4 · GitHub
It’s a serious bug, so thanks again for reporting this.
And, issue solved on the developer version. This was something I accidentally introduced in 1.4rc1. 1.4a2 and 1.3 were both fine.
If you need an up-to-date Psi working right away, you’ll need to compile from source. I can offer assistance on that. If you want to install from conda, I’m pushing to get a new release candidate submitted soon, but that part is out of my hands. (The developer who manages releases has a lot on her to-do list right now!)
Thanks again for the report.
Thanks for all you comments.
It is not that urgent, so a can either wait for the next release or compile the code from source.
Correction to previous: 1.4a2 was fine, 1.4rc1 would have had this problem as well.
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