[gmx-users] compiling gromacs on powerpc64

[David]

On Sun, 2005-07-31 at 11:59 -0700, Martin Siegert wrote:
> Hi,
> 
> On Sat, Jul 30, 2005 at 03:55:20PM -0700, Martin Siegert wrote:
> 
> > I then try to run the d.dppc test case:
> > grompp -c conf.gro -f grompp.mdp -p topol.top
> > mdrun -s topol.tpr -nice 0
> > 
> > The grompp command completes fine, but the mdrun command fails with
> > 
> > Fatal error: Can not read file topol.tpr,
> >              this file is from a Gromacs version which is older than 2.0
> >              Make a new one with grompp or use a gro or pdb file, if possible
> > 
> > Thus, mdrun cannot read the topol.tpr file although both are definitely
> > compiled from the same gromacs-3.2.1 source tree.
> > 
> > It gets really strange when I ran the grompp command on a different platform,
> > Linux 64-bit Opteron, copied the so-generated topol.tpr file over to the
> > PPC machine and ran mdrun using that topol.tpr file. That works!
> > 
> > But that really shouldn't work, should it? X86_64 is little endian and
> > PowerPC is big endian. Thus, is there an endian issue that configure
> > is not resolving correctly on the PPC platform or what is going wrong here?
> 
> By now I succeeded compiling gromacs-3.2.1 using the --disable-shared
> configure option. This avoids all the libtool problems and compiles
> cleanly. It nevertheless generates a grompp that produces topol.tpr
> files that cannot be read by mdrun which lets me conclude that this
> problem has nothing to do with the libtool problems reported in my
> previous email. Thus:
> 
> How do I compile grompp on powerpc64?
Maybe there is a problem with the xdr libraries, used for the platform-
independent file formats that gromacs uses (edr, tpr, trr). Check which
libraries gromacs uses for these.

Have you tried moving a powerpw64 tpr file to another machine and
reading it there (using e.g. gmxdump)?


-- 
David.
________________________________________________________________________
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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