[gmx-users] got seg fault

[gmx at 4ka.mipt.ru]

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]);
?
 
> > 
> > 
> > ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
> > ;;;; the molucele level ;;;;;;;
> > ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
> > 
> > [ nonbond_params ]
> >   O       O      2      1.339973E+5          27.6       1.688507E-2
> >   O      Si      2      1.737112E+6       48.7318       1.288457E-2
> >   Si 	 Si      2	6.653569E+10      147.586	1.831132E-3
> > ;  Si 	 Si 	 2      0			0       1.831132E-3 
> These parameters look very fishy. Are you sure your units are correct?
> (Oxygen seems OK).
> 
> Large forces can give rise to any type of crash, as we do not check for
> weird coordinates, for performance reasons.
  
 I see.

> 
> 
> -- 
> 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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