[gmx-users] Blue Gene Compile - Gromacs 4

Mike Hanby mhanby at uab.edu
Wed Oct 15 17:45:45 CEST 2008



I'm looking at compiling Gromacs 4 for the Blue Gene/L and am stuck at
the compilation of the prerequisite FFTW 3.1.3.


If anyone out there has successfully cross compiled FFTW and Gromacs for
the Blue Gene, would you mind sharing your settings used to run the
./configure scripts?


I'm getting "cannot compute sizeof (unsigned int)" which tells me I'm
not giving it enough information for the cross compilation.


Searching yielded nothing useful, so hopefully a Gromacs user out there
who knows more about compiling software can shed some light on this J





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