If I could make a request, it would be helpful to have the FFTW 3.1.x configure statements for both the frontend node version and the Blue Gene version to ensure that FFTW is being compiled using the same options from blue gene to blue gene (or if not the user could state how their configure differed from the wiki).
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Roland Schulz Sent: Wednesday, November 12, 2008 12:55 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] GROMACS on Bluegene 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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