Hello, I’ve been encountering a persistent RuntimeError that always stops my script from running to completion. The code I have designed calculates the energy and dipole moment of a diatomic molecule, MgF, at various bond lengths using various methods (SCF and CCSD(T) within double- and triple-zeta bases) by iterating through a for-loop. It’s a long process, but I wouldn’t expect it to be so computationally inefficient that I’d run out of memory (I have over 7 GB free on my computer). The error I receive says
Fatal Error: PSIOManager cannot get a mirror file handle.
I spoke about this error in a previous thread: Deleting scratch files before a computation finishes - Psi4 – Open-Source Quantum Chemistry (psicode.org) but it would seem that I had the wrong idea about what might be causing the issue. Originally I had suspected that the problem was caused by the process creating too many scratch files, but since my code uses
psi4.core.clean() after each calculation these should be getting deleted once they’re no longer needed. Indeed, checking the directory indicated that all the CLEAN files left in memory were all left over when the script failed to finish running properly. In other words, these files only fail to get deleted when the script is terminated prematurely.
Does anyone know what might be causing this issue instead? It’s quite frustrating. I’ve been able to work around it by periodically saving the results of any successful calculations to an Excel spreadsheet in order to prevent all progress being lost, but the script’s inability to run to completion still results in absurd amounts of wasted time. I’d appreciate any information you might have. I am using Psi4 1.4rc2.dev1. Thank you.