Re: AMBER: Leap & x86_64 / PGI (was: xleap solvatebox/oct problem)

From: David A. Case <>
Date: Wed, 1 Dec 2004 09:44:12 -0800

On Mon, Nov 29, 2004, Hannes Barsch wrote:
> I have some difficulties getting tleap to work on a dual opteron machine
> with PGI fortran compiler installed.

It's not clear whether you have tried Nathan Baker's suggestions:

We don't have any opteron machines here; it would be great if some list reader
who does have such a machine could see if they could reprodcue the "strange
behavior" cited:

> ...the [tleap] executable (exactly as the pgcc compiled executable) shows
> strange behaviour when using the solvatebox command: Compared to the result
> on a P4 desktop with Intel compiler the waterbox is same size in x but much
> smaller in y and z direction. Furthermore on the Opteron system, there are
> almost twice as many water molecules pushed into the smaller box what leads
> to the density being 4.5 as high as on the desktop system.


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Received on Wed Dec 01 2004 - 17:53:00 PST
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