[gmx-users] Compile Gromacs for Blue Gene/L

Eric Jakobsson jake at ncsa.uiuc.edu
Fri Apr 6 23:15:47 CEST 2007

Not a direct response but a thought:  Wouldn't it be wonderful to 
have a code that combined the best qualities of Gromacs and Blue 
Matter?  Is it possible to assemble a group or community of people to do that?

At 05:15 PM 4/3/2007, you wrote:
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>We are bringing a one rack (1024 node) IBM Blue Gene/L system 
>online. I've been tasked with compiling Gromacs for the Blue Gene. 
>We have the XL compilers installed (blrts_xlc / mpixlc, etc), so 
>I'll be using those rather than GNU.
>Has anyone on here successfully cross compiled Gromacs for use on 
>BG/L and if so, would you mind sharing your ./configure command options?
>This will be the first real application that I've compiled for Blue 
>Gene, so I'd like to check with the group before I jump in :-)
>Thanks, Mike
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Eric Jakobsson, Ph.D.
Professor, Department of Molecular and Integrative Physiology, and of 
Biochemistry, and of the Center for Biophysics and Computational Biology
Senior Research Scientist, National Center for Supercomputing Applications
Professor, Beckman Institute for Advanced Science and Technology
3261 Beckman Institute, mc251
University of Illinois, Urbana, IL 61801
ph. 217-244-2896  Fax 217 244 9757

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