[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:
> 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
> Thanks for any comments or suggestions,
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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