|Posted on Tuesday, January 10, 2017 - 6:50 pm: |
I'm unable to figure out why WebMO always reports failure for psi4 jobs. A simple HF molecular energy calculation on a C2 molecule with a minimal basis set seems to complete, at least according to psi4. Psi4 itself reports "*** Psi4 exiting successfully. Buy a developer a beer!" as the final line of the output.out file. This should match the parse_psi_normal_termination test in parse_psi.cgi, yet for some reason it doesn't? Is it maybe related to search_from_end?
Is there a filehandle I can write debug output to in parse_psi.cgi? Any file, generally?
pbs_stderr reports a failure to remove the /tmp/webmo-* directory, but it reports the same failure for gaussian jobs and yet those return "Complete", not "Failed", so this seems unlikely to be the problem.
As always, thanks for the help!