Re: [AMBER] ambertools 1.4, tests

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Thu, 6 May 2010 12:26:01 -0400

Hi Alan,

On 6/5/2010, at 10:18 a.m., Alan wrote:

> Hi Ben,
>
> As far as I remember, you're trying to install AT1.4/Amber11 on a Mac with
> Intel Compilers?
>
> Have you tried with GNU compilers first? Are you using Fink or Macports?
>
> In the linked email I didn't give some pertinent details for those
> installing Amber with Fink.
>
> For sure that for production I wouldn't use Intel compilers right now and it
> doesn't seem you miss much with GNU.

Thanks for the helpful response. A bit more Googling revealed the problem. It seems that Intel compilers have certain issues with Open MPI. When that's fixed is, I guess, up to the Intel programmers (or maybe the Open MPI guys).

In the meantime, MPICH2 gives much better outcomes, so I've switched to using that for the time being.

I'll put something up at the Amber On Mac blog presently, too.

Cheers,
Ben
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Received on Thu May 06 2010 - 09:30:03 PDT
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