[gmx-users] compiling gromacs on powerpc64

Martin Siegert siegert at sfu.ca
Sun Jul 31 20:59:36 CEST 2005


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?



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