| 9:55:04 AM PDT - Thu, Aug 23rd 2012 |
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I was testing through a problem with CDFT (unrelated for this post), and upon a suggestion to try a spin-unrestricted calculation, decided to modify the job title to reflect the change. I was surprised to see that the modified job just echoed the input and ended, without allocating memory or touching a task. After trying to find input errors, on a whim I changed the title back to its original, keeping everything else the same, and the job ran as desired! The diff of the two input files is:
cchang@hopper09:> diff test.nw test2.nw
7c7
< title "Small job to test CDFT with orbital swap; change to odft"
---
> title "Small job to test CDFT with orbital swap"
Seems like strange behavior, is this something expected?
I'll send the input files and output separately if desired, or let me know how to attach a file to a post and I'll be happy to upload.
NWChem 6.1.1, seen with two independent builds by two different people.
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