Re: libacml.a
On Friday 30 June 2006 12:01, Jo Shields wrote:
> Giacomo Mulas wrote:
> > On Fri, 30 Jun 2006, Francesco Pietra wrote:
> >> Configure (amd64 debian etch dual opteron, installed g77 and gcc)
> >> requests
> >> (among other libs that I have found)
> >>
> >> libacml.a (the amd core math lib)
> >>
> >> #apt-file search libacml*
> >>
> >> is not informative.
> >>
> >> Is that necessasy (64bit) lib available from debian or should I
> >> install a
> >> different Fortran compiler?
> >
> > ACML is an optimised, proprietary math library by AMD, and is
> > available free
> > of charge from their web site. By the way, since you are apparently doing
> > heavy linear algebra calculations, you may want to check also the GOTO
> > library (I don't remember the URL, google for GOTO blas lapack library
> > and
> > you will find it). It's a hand-tuned linear algebra library which can
> > give
> > an appreciable boost, especially on opterons.
> >
> > Have fun, and please keep me informed on your progress with mpqc: I do
> > heavy
> > quantum chemical calculations myself, although I currently mostly (ab)use
> > NWChem and Gaussian, and I'm interested in comparing that with mpqc (I
> > never
> > tried it yet).
> >
> > Bye
> > Giacomo
>
> Bear in mind, however, that the Gaussian license does not allow
> comparisons with other software, which can lead to your license being
> revoked for your entire site. See bannedbygaussian.org
That is interesting, to say so. I understand now the "WANTED .." appearing on
Gamess-US site. I regret very much to be on the way of coauthoring a paper
were the ir has been calculated (by a colleague of mine not based where I am
based) with that extraordinary software (that I never saw). For ethical
reasons in my profession I should never had to collaborate to that paper (my
collaboration was not to quantum mechanical computations anyway). But I was
unaware of what Jo has told here. Preventing comparison is to prevent
checking the results, i.e. obscuring science. Truly, this is the most
extraordinary hearing about science. We are back to the Middle Age, without
any of the fascination that such age conveyed.
francesco
Reply to: