| 10:11:13 PM PDT - Sat, Jun 21st 2014 |
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Hi Obm,
That performance is pretty dire. h2o_cg_to_diag_ub3lyp finishes in 0.5 seconds for me, using the June 2014 dev snapshot on a 2.4 GHz Ivy Bridge i7. I'm running Ubuntu 14.04 and I built NWChem using the gnu compilers and OpenBLAS 0.28.
You said that your binary runs faster than the one supplied by Ubuntu? Even the unoptimized Ubuntu package I'd expect to take a second or less on that test on a modern Xeon. In my experience the default Ubuntu package performs close to a good build with the gnu compilers unless you're running post-HF calculations, where the BLAS really starts to matter and the performance gap widens. A build with the Intel compilers and MKL and no special changes is faster but by less than a factor of two.
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