[gmx-users] got seg fault

[David]

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;
> 
> 
> ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
> ;;;; 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.


-- 
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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