Re: [AMBER] Recommendations for Amber on AMD Bulldozer

From: Ross Walker <>
Date: Tue, 21 Aug 2012 07:56:49 -0700

Hi Jan-Philip,

My advice would just be to use the Intel compilers. These will likely give
you the best performance and save you the hassle of trying to configure
pgi etc or try to use some other weird untested compiler.

I wouldn't bother with ACML either - just stick with MKL it should work
fine. ACML was mostly single precision last time I looked so not much use

All the best

On 8/21/12 5:02 AM, "Jan-Philip Gehrcke" <> wrote:

>Hello Amber community,
>In Dresden we would like to build Amber 12 for running on an AMD
>Bulldozer cluster (Opteron 6274 "Interlagos").
>In theory, it looks like the following setup would be good:
>- Open64 compiler with -march=bdver1 and -O3 (cf.
>On the other hand, we could just go for the GNU or PGI way.
>I see that the configure script of Amber 12 now supports open64, but
>that this is still in an 'experimental' state. In the archives of this
>list I read some pretty old discussions about using Amber with ACML and
>my impression was that it's not worth the effort.
>Do you have any recommendations or experiences regarding compiler,
>compiler flags, and math library for the Bulldozer platform? We have to
>trade off build simplicity against performance of the outcome. Regarding
>Amber 12, does it make sense to build against ACML? Would it be stupid
>to not use Open64 on this platform?
>Thanks for your insights,
>AMBER mailing list

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Received on Tue Aug 21 2012 - 08:00:03 PDT
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