On Sun, Mar 18, 2012, Scott Brozell wrote:
>
> The -xP for pmemd is clearly wrong as your build demonstrates.
> Assuming some compilers for pmemd still cannot handle -ipo then
> the only difference between pmemd and sander should be -ip vs -ipo.
> However, assuming -ipo doesn't enhance sander then we arrive at
> -ip -O3 -no-prec-div -xHost
> for versions 11 and 12.
> For older versions:
> -ip -O3 -no-prec-div -axSTPW
> (So the difference between mine and Ross's is -no-prec-div
> which is supported at least back to 9.1.)
>
> Ideally we should be using -fast for all versions and programs
> (and be ignoring heterogenous platforms).
> I built amber11 pmemd with 12.1.0 and
> -ipo -O3 -no-prec-div -xSSE4.2 -static-intel
> which is almost equivalent to -fast (-static-intel vs -static a local issue)
> So has anyone tried to build amber12 pmemd with fast on new compilers ?
> Perhaps we should just use -fast for new compilers ?
> Perhaps we should break equilvalence between sander and pmemd
> and use -fast for sander ?
Can you make a proposed patch to configure2 that people could evaluate? We
need something specific here.
...thx...dave
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Received on Tue Mar 20 2012 - 05:30:03 PDT
