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

[Hiroshi Fujisaki]

Dear David,

THanks for your reply.
I noticed what you said, and actually our system at 
Boston University has a frontend (linux) and a backend (BG/L).
http://scv.bu.edu/SCV/Archive/IBM/BGL/GettingStarted.html#COMPILE

I seemed to compile gromacs on linux and tried to 
run it on BG/L (or vice versa?). So my next question is 
how to solve this problem? Is this a question only 
administrators can solve?

Best wishes,

> 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.
> ________________________________________________________________________
> 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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-- 
Hiroshi Fujisaki <fujisaki at bu.edu>