Re: [AMBER] AMBER12 build on Linux x86_64

From: Matthew Zwier <>
Date: Mon, 23 Apr 2012 15:16:41 -0400

Hi Sharon,

I've not done this with Amber 12, but I have done it with Amber 10 and
11. In those versions, it didn't seem to be possible with parameters
to the configure scripts, but changing both config.h files (one each
for Amber and AmberTools) was sufficient. I tended to do it with "sed
-i 's/-xHost/-xSSE3/g' config.h" or whatever (and I rolled it in with
a few other changes I had to make locally). Those changes had to be
made every time config.h was regenerated, which in the early days of
Amber 11 was up to four times if I recall (Amber vs. AmberTools,
serial vs. parallel). I wound up doing everything (configuration,
patching the config files, and building each toolset) in a shell
script to keep it all straight. Your mileage may vary slightly.

If you're doing this for a single CPU microarchitecture or for
debugging reasons, that should be enough. If you're trying to get the
same executable to run on a small number of different CPU
microarchitectures, you may have better luck (i.e. greater performance
and/or stability) compiling separate copies of Amber for each,
particularly if you're targeting both Intel and AMD CPUs.

Maybe someone else on the list can comment on what needs to change, if
anything, for Amber 12.

Matt Z.

On Mon, Apr 23, 2012 at 2:41 PM, Shaw, Sharon <> wrote:
> Hi,
> I would like to build Amber 12 with the Intel compilers but replace "-xHost" with a different
> "-x" flag everywhere "-xHost" exists. Is there any easy way to do this?
> If not, could you please supply the filenames that I would need to manually edit?
> It seems I am missing editing a few.
> thank you,
> Sharon
> Sharon Shaw
> Hewlett-Packard Co.
> High Performance Computing
> 972-605-4603
> _______________________________________________
> AMBER mailing list

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Received on Mon Apr 23 2012 - 12:30:03 PDT
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