[gmx-users] Update - Gromacs on Power4 Problems; related to AIX 5.2 ?
baaden at smplinux.de
Thu Oct 7 12:21:22 CEST 2004
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.
Thanks for any comments or suggestions,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.marc-baaden.de
FAX: +49 697912 39550 - Tel: +33 15841 5176 ou +33 609 843217
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