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

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 7 12:29:28 CEST 2004

On Thu, 2004-10-07 at 12:21, Marc Baaden wrote:
> Hi,
> 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
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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