On Thu, 9 Feb 2017 16:06:56 +0100 Michael Banck <[email protected]> wrote:
> > After spending a week or two of my PhD on that, I compared the performances > > with the one from the stock debian build and it turned out to be within > > 1% my costly build. Very disappointing to me. Good job you guys! > > By the way, the actual QM implementations on top of the linear algebra > packages seem to vary much more widely in their performance, see e.g. > > https://github.com/mbanck/qmspeedtest I have benchmarked (an not published) Turbomole vs Gaussian in 2008 and the difference in performance was huge: about 8 to 10x faster for Turbomole. Actually a single threaded Turbomole job was effectively out-passing the parallel version of Gaussian using the full dual-quad-core server. With, may I am now become banned-by-gaussian :-) Cheers, -- Jérôme Kieffer tel +33 476 882 445
