[gmx-users] execution of water tutorial files on BG/L
fujisaki at bu.edu
Fri Sep 22 23:19:29 CEST 2006
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
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.
> 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>
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