Mathias has updated the wiki: http://wiki.gromacs.org/index.php/GROMACS_on_BlueGene
On Wed, Nov 12, 2008 at 11:57 AM, Suman Chakrabarty < [EMAIL PROTECTED]> wrote: > I am interested in this as well, since I am planning to compile > version 4.0.2 in Blue Gene within a few days (once I get hold of my > account!). > > > -- > Suman Chakrabarty. > > > On Wed, Nov 12, 2008 at 8:21 PM, Mike Hanby <[EMAIL PROTECTED]> wrote: > > Has there been any further discussion about fixing the issues discussed > > below regarding Blue Gene? > > > > -----Original Message----- > > From: [EMAIL PROTECTED] > > [mailto:[EMAIL PROTECTED] On Behalf Of Mark Abraham > > Sent: Thursday, October 16, 2008 10:43 PM > > To: Gromacs Users > > Subject: [gmx-users] GROMACS on Bluegene > > > > 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 > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > > posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > -- > > This message has been scanned for viruses and > > dangerous content by MailScanner, and is > > believed to be clean. > > > > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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