[gmx-users] got seg fault

[David]

On Mon, 2004-01-05 at 15:17, gmx at 4ka.mipt.ru wrote:
> On 04 Jan 2004 20:13:33 +0100
> David <spoel at xray.bmc.uu.se> wrote:
> 
> > On Mon, 2004-01-05 at 05:43, gmx at 4ka.mipt.ru wrote:
> > > [ defaults ]
> > >  2 1 ; Buckingam potential  	
> > > 
> > > [ atomtypes ]
> > > ; name      mass   charge	ptype	 	c6	      c12	
> > >  O 	15.99940     -1.200	    A		0.22617E-02   0.74158E-06	 0.0000;
> > >  Si	28.08000      2.400	    A		0.14738E-01   0.22191E-04	 0.0000;
> 
> 
>  I've got seg fault even with forces for Si-Si eq to pure coloumb (when Buckingham eq zero)
>  Maybe its an offtopic, i wonder what does meen the follows:
> .#0  0x7e2ef in tabulate_eir (natom=1991068, x=0x0, kmax=-809511080,
> 								^^^^^^^	                                    ^^^^^^		
>                     eir=0xcfbfd2f0, lll=0x0) at ewald.c:82
> 82            eir[1][i][m].re = cos(x[i][m]*lll[m]);

I'm not sure what's happening, but you may well be the first person to
combine Buckingham potentials with old-fashioned Ewald summation. Any
way, kmax is ridiculous, and the coordinate array x is zero.

Have you tried using PME ?


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
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