[gmx-users] Re-PME

David van der Spoel spoel at xray.bmc.uu.se
Tue Nov 26 15:12:50 CET 2002

On Tue, 2002-11-26 at 14:52, Juntao Guo wrote:
> On Mon, 2002-11-25 at 23:13, Juntao Guo wrote:
> > Hi, everybody,
> >
> > I tried to do simulation of a protein in SPC. When I used cut-off for
> > coulombtype, everything was fine. However, when I tried to used the PME
> > method, I always got segemtation fault. Does anyone know what the problem 
> is?
> > The system has 4 negative charges and I did not add any counterions to the
> > system. Is this the problem? The box I used is cubic.
> >
> --This shouldn't happen. What gromacs version and hardware platform? Did
> --you compile FFTW correctly?
> Thanks, David, the gromacs version I used is 3.1.4. I believe that I compiled 
> the FFTW correctly. About hardware: Intel

Aren't there any loose FFTWs around? Some Linux distributions come with
FFTW presinstalled, some also install LAM.

Check using 
locate fftw

locate mpirun

If all alse fails you can send me the tpr file
Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list