Re: [AMBER] How to do clustering analysis by ptraj?

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 25 Sep 2013 13:22:56 -0400

On Tue, Sep 24, 2013 at 4:30 AM, Biao Ma <jackyma1981.gmail.com> wrote:

> Thank you Thomas,
>
> because my cpptraj is make some error
>
> Fatal Error: This program was not built to run on the processor in your
> system.
> The allowed processors are: Intel(R) processors with Swing New Instructions
> support.
>

This happens when you use the Intel compilers to build Amber for a
heterogeneous system (that is, different nodes may have different
processors).

If you want to generate a universal binary for a heterogeneous computer
cluster, you will need to remove "-xHost" wherever it appears in
$AMBERHOME/AmberTools/src/configure2

If you just copied over the Amber directory from a different machine with a
different processor and only intend to use your installation on your
machine, then just recompile AmberTools as Dan instructed.

Good luck,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Sep 25 2013 - 10:30:04 PDT
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