[gmx-users] execution of water tutorial files on BG/L
fujisaki at bu.edu
Mon Sep 25 16:52:34 CEST 2006
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).
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?
> 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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Hiroshi Fujisaki <fujisaki at bu.edu>
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