Hi,
I can see GROMACS 4.0 has inner loops apparently optimized for BlueGene,
however the distribution is incomplete. At least the files
interaction.h
nb_kernel_w3_bluegene.h
nb_kernel_w3w3_bluegene.h
nb_kernel_w4_bluegene.h
nb_kernel_w4w4_bluegene.h
nb_kernel_gen_bluegene.h
are missing from src/gmxlib/nonbonded/nb_kernel_bluegene in the official
distribution.
Further, src/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_bluegene.h
contains the contents of file
src/gmxlib/nonbonded/nb_kernel_x86_64_sse/nb_kernel_x86_64_sse.h which
obviously won't work.
Further, GROMACS configure won't work out-of-the-box on this platform
(see also
http://www.gromacs.org/pipermail/gmx-users/2008-October/037179.html and
discussions on this list months back). Since I can see in the source
code that Mathias Puetz at IBM has done (at least some of) the
development work here, then I suggest that IBM may like to provide some
official build instructions. I have my own black magic that makes
configure work on my machine, and I'm prepared to make that available
off-list to interested parties, but I don't know how portable it will be
between Bluegene installations. A better solution should be available if
one of the GROMACS developers can approach the IBM people for us, please.
Mark
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