At the top of my input file. Removing this entirely, or setting to larger value (5, 6 or 40 GB) allows the calculation to proceed past the point above and does not result in an error message. Basically anything greater than 4 GB of memory works, or the default 500 MB…
Using the default 500 MB memory, the calculation appears to use ~ 500 MB. When setting a value larger than 4, the calculation tops out at around 1.1 GB.
Although the message you reported is the only error message explicitly written to stderr, there is a throw statement that would have been triggered and that is not mentioned in your report.
errval = 8 is Psi trying to close a file that’s already closed. Although the file opening and closing logic may depend on memory estimates, an error like this shouldn’t be directly dependent on memory allocation. unit = 193 says this is about the alpha-alpha block of density-fitted integrals.
That’s about as far as I can go without an input or output file that demonstrates the bug.
When I try to reproduce this on my Mac, I can’t, but you already said this ran fine on WSL, so this isn’t very informative. Unfortunately, I don’t have a Windows machine, so the best I can do is transfer this to our issue tracker, where the SAPT developers will be more likely to see this.
Can you try again without -n 10? I’m curious if parallelization is involved.