| 1:14:42 PM PST - Wed, Nov 24th 2010 |
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.... continue.....
I overwrote the output for condition 2, so I can't post the exact output (until my next job runs). Essentially condition 1 said:
Transformation block size 159, requiring 1 integral passes.
Energy evaluation using block sizes 159 1
And Condition 2 said:
Transformation block size 153, requiring 2 integral passes.
Energy evaluation using block sizes 159 1
Now I know I have more variables than data points, but I've had the same problem using just nwchem5.1 (Data isn't handy). It seems that if I have too few processors, it requires 2 integral passes and this leads to a different value. Just to note, the DFT energies from optimization were nearly identical, as I expected.
Thanks for your help,
--Niel
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