[gmx-users] execution of water tutorial files on BG/L

[Hiroshi Fujisaki]

Dear gromacs users,

I doubt that the following error message means that 
a right executable for BG/L is not created. Note that 
I here tried to install gromacs in our BlueGene facility. 
I also tried to compile the parallel version with 
--enable-mpi 
suffix, but I failed with an error message
"checking size of int... configure: error: cannot compute 
sizeof (int), 77"
So could someone give me the right configure file for 
BlueGene? Or is there any option for BlueGene?

I appreciate your help.

Best wishes,

> Dear Gromacs users,
> 
> After installing fftw-3.1.2 and gromacs itself on our 
> BlueGene facility, I am testing the tutorial
> files, but I fail when I try all of them. For example,
> for the water case (.../share/gromacs/tutor/water), 
> "grompp -v" seems to work, but "mdrun -v" suddenly 
> stops with the following message
> "Illegal instruction"
> 
> I've never experienced this when I use gromacs in 
> a linux machine. Could you suggest something? 
> The gromacs was compiled with a single precision 
> and single CPU version.
> 
> I appreciate your help.
> 
> Best wishes,
> 
> -- 
> Hiroshi Fujisaki <fujisaki at bu.edu>
> 
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-- 
Hiroshi Fujisaki <fujisaki at bu.edu>