[gmx-users] Update - Gromacs on Power4 Problems; related to AIX 5.2 ?

Rainer Boeckmann rainer at bioc.unizh.ch
Fri Oct 8 19:22:37 CEST 2004

Hi David & Erik,

I faced the same problems with 3.2.1 on an IBM Power4 machine. Could you 
supply a pre-3.3-version for a check? The current cvs-version doesn't 
compile at all...
Are there any other ideas around?


David van der Spoel wrote:

>On Thu, 2004-10-07 at 12:21, Marc Baaden wrote:
>>maybe some of you remember that a couple of weeks/months ago there were
>>a number of messages related to getting Gromacs work on IBM Power4 machines.
>>We seem to have reached a conclusion here "locally", and I would like to
>>share it and hopefully confirm it by others.
>>It seems as if Gromacs *cannot* currently be compiled under AIX 5.2. That
>>is, you can compile without error, but when you try to execute mdrun using
>>mpi, it produces the error message that was reported previously. If however
>>you compile under AIX 5.1, the obtained executable mdrun works absolutely
>>fine, even under AIX 5.2.
>>The guys at our supercomputer center have really tried hard with 5.2, also
>>playing compiler versions, options etc. We have also tried different IBM
>>Power4's at several national computing centres with the same result.
>>So from our point of view, it would be worth approaching IBM, because machines
>>running AIX 5.1 will disappear at some time. But this would probably require
>>some senior Gromacs developer to at least isolate the part that causes the
>>fault, I guess.
>we will shortly be releasing v 3.3. Have you tried compiling with recent
>CVS code?
>>Thanks for any comments or suggestions,
>>  Marc

Dr. Rainer Böckmann
Computational Structural Biology - Biochemistry Department
University of Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
tel:    ++41-(0)1-63-56540 - fax:    ++41-(0)1-63-568-62
email: rainer at bioc.unizh.ch / rainer.boeckmann at physik.fu-berlin.de

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