NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi

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Forum Vet

9:05:34 PM PDT - Fri, Apr 6th 2018
For QA test tddft_n2+, NWCHEM6.8 prints different degenerate excitation energy orders on Ubuntu17.10.2 with openmpi from those out of QA output and on MAC with mpich, the latter two of which are also not identical. Of course the OSes are different. The log files of the calculations repeated are put on Github.