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

David van der Spoel spoel at xray.bmc.uu.se
Sun Sep 24 19:55:40 CEST 2006

Hiroshi Fujisaki wrote:
> 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"

Most likely you have compiled for the wrong architecture.

> 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,

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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