My current build of Dalton 2018.2 fails the rsp_cpph ctest with what I suspect is a numeric error. Running "sh rsp_cpph.check rsp_cpph.log" gives the output:
PHOSPHORESCENCE NOT CORRECT ( test = 23; control = 24 );
THERE IS A PROBLEM
I'd hoped it might be easy to tease apart the $GREP / eval structure in that script to locate the problem line, but echoing the eval results to screen shows me that the $GREP commands don't always give a simple 0 or 1:
0 + 1 + 1 + 1 + 0 + 1 + 0 + 1 + 1 + 0 + 0 + 0 + 1 + 0 + 0 + 1 + 1 + 1 + 1 + 0 + 1 + 0 + 9 + 2
Can someone advise how I trace which line(s) in the log are causing the failure?
Help troubleshooting rsp_cpph ctest failure
- magnus
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Re: Help troubleshooting rsp_cpph ctest failure
You can try to compare the output from the testrun with the reference output in DALTON/test/trueresult/rsp_cpph.ref. If still in doubt, you can attach the output here and let someone else inspect it.
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Re: Help troubleshooting rsp_cpph ctest failure
Thanks. Running a diff shows a lot of output, but of of the numerics seems to differ at or past the 10th sig fig. I'm attaching the log file.
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- rsp_cpph.log
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- magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Re: Help troubleshooting rsp_cpph ctest failure
Ok, I just checked against an output where the test passes and the differences are negligible.
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- Posts: 9
- Joined: 06 Feb 2020, 17:00
- First name(s): Mike
- Last name(s): Pacey
- Affiliation: Lancaster University
- Country: United Kingdom
Re: Help troubleshooting rsp_cpph ctest failure
Thanks for checking. I'll make that install live and let the researchers test it out.
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