| 7:10:11 PM PDT - Wed, Jul 23rd 2014 |
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I can economize memory on this calculation using RHF instead of UHF. But I can't use RHF with the companion calculation for the triplet state. ROHF has more options for economizing memory with the TCE, but ideally I'd like to try both ROHF and UHF. Of course if that's not possible I will just have to adjust my approach/expectations.
I grabbed the latest July tarball, patched and rebuilt, and tried my original input again. The patch fixed the floating point exception but led to the same invalid array handle crash that I experienced with my previous quasi-serial attempt: http://pastebin.com/gqtLnXt7
It's understandable that HPC facility users overwhelmingly choose the in-core GA approach and the others have fallen into disuse. Updating the docs to warn that non-GA IO doesn't work would be helpful: http://nwchemgit.github.io/index.php/TCE
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