[gmx-users] system reshaped on itanium II

Jens Krüger mercutio at uni-paderborn.de
Fri Mar 4 10:05:58 CET 2005

David wrote:

> On Thu, 2005-03-03 at 18:04 +0100, Jens Krüger wrote:
> > Hello,
> >
> > I observed a strange behavior of my simulation systems on a new Itanium
> > II Cluster. Whatever system I use, it behaves well on a normal P4, but
> > when transferred to the Cluster, the box expands along the z-axis and
> > the water molecules "regroup" from typical brick shape to an
> > octahedral-bipyramidal shape. After ca. 50 ps the whole system crashes.
> > I varied all parameters and rebuilt the systems from scratch but the
> > problem still remains.
> >
> Which gromacs version is this? The latest CVS has optimized Itanium
> routines which work fine for me.

It's Gromacs 3.2.1. Haven't tried the CVS, maybe it solves the problem. Can
you please give me some hints about the compiler flags, configure options,
etc. that might be of importance during installation?

> Have you compared the tpr files on the P4 and Itanium? Run the P4 tpr
> file on the Itanium?

The unmodified P4 tpr runs at the Itanium, but shows exactly the same
failure; "Brick turns into diamond" killing the simulation.

> In general we need a problem to be reduced as much as possible to be
> able to look into it.

The failure also occurs with the benchmark systems, so I believe, that it is
not related to the simulation system or settings.


Jens Krüger
Jens Krueger
mercutio at uni-paderborn.de
Warburger Str. 100 * 33098 Paderborn * Tel.:05251-602183
Warburger Str. 64 * 33098 Paderborn * Tel.:05251-2025608

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