Mathias has updated the wiki:<br><a href="http://wiki.gromacs.org/index.php/GROMACS_on_BlueGene">http://wiki.gromacs.org/index.php/GROMACS_on_BlueGene</a><br><br><br><div class="gmail_quote">On Wed, Nov 12, 2008 at 11:57 AM, Suman Chakrabarty <span dir="ltr"><<a href="mailto:suman@sscu.iisc.ernet.in">suman@sscu.iisc.ernet.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I am interested in this as well, since I am planning to compile<br>
version 4.0.2 in Blue Gene within a few days (once I get hold of my<br>
account!).<br>
<br>
<br>
--<br>
Suman Chakrabarty.<br>
<div><div></div><div class="Wj3C7c"><br>
<br>
On Wed, Nov 12, 2008 at 8:21 PM, Mike Hanby <<a href="mailto:mhanby@uab.edu">mhanby@uab.edu</a>> wrote:<br>
> Has there been any further discussion about fixing the issues discussed<br>
> below regarding Blue Gene?<br>
><br>
> -----Original Message-----<br>
> From: <a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a><br>
> [mailto:<a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>] On Behalf Of Mark Abraham<br>
> Sent: Thursday, October 16, 2008 10:43 PM<br>
> To: Gromacs Users<br>
> Subject: [gmx-users] GROMACS on Bluegene<br>
><br>
> Hi,<br>
><br>
> I can see GROMACS 4.0 has inner loops apparently optimized for BlueGene,<br>
><br>
> however the distribution is incomplete. At least the files<br>
><br>
> interaction.h<br>
> nb_kernel_w3_bluegene.h<br>
> nb_kernel_w3w3_bluegene.h<br>
> nb_kernel_w4_bluegene.h<br>
> nb_kernel_w4w4_bluegene.h<br>
> nb_kernel_gen_bluegene.h<br>
><br>
> are missing from src/gmxlib/nonbonded/nb_kernel_bluegene in the official<br>
><br>
> distribution.<br>
><br>
> Further, src/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_bluegene.h<br>
> contains the contents of file<br>
> src/gmxlib/nonbonded/nb_kernel_x86_64_sse/nb_kernel_x86_64_sse.h which<br>
> obviously won't work.<br>
><br>
> Further, GROMACS configure won't work out-of-the-box on this platform<br>
> (see also<br>
> <a href="http://www.gromacs.org/pipermail/gmx-users/2008-October/037179.html" target="_blank">http://www.gromacs.org/pipermail/gmx-users/2008-October/037179.html</a> and<br>
> discussions on this list months back). Since I can see in the source<br>
> code that Mathias Puetz at IBM has done (at least some of) the<br>
> development work here, then I suggest that IBM may like to provide some<br>
> official build instructions. I have my own black magic that makes<br>
> configure work on my machine, and I'm prepared to make that available<br>
> off-list to interested parties, but I don't know how portable it will be<br>
><br>
> between Bluegene installations. A better solution should be available if<br>
><br>
> one of the GROMACS developers can approach the IBM people for us,<br>
> please.<br>
><br>
> Mark<br>
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