[gmx-users] Who uses Gromacs on Power4 ?
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jun 8 11:53:04 CEST 2004
On Sat, 2004-06-05 at 00:57, Marc Baaden wrote:
> Hi again,
> thanks for all your answers and suggestions.
> I have recompiled with the suggested options, but with continuing (although
> for now different) error.
> I wanted to choose an extremely simple test system, and I used the water
> example from the tutorial, trying to run on just a single processor.\
> The error is different, but again occurs before
> or at the very first time step:
> So I think the tpr file is read incorrectly (the very same file runs absolutely
> fine with eg mdrun from gmx321 under linux).
> Could this have something todo with 32 vs 64 bit ? (eg mis-interpreting/reading
> of the tpr data)
> I have tried both a tpr generated on a linux box and a tpr generated on the
> power4 .. same error.
the tpr can be compared using gmxcheck -s1 -s2 or dumped using gmxdump,
allowing you to test tpr reading on IBM.
Apart from further compilation errors (e.g. compiling for power2 and
running on power4 or vice versa) I can not come up with further
explanations. What happens when you compile with -g ?
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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