[gmx-users] convergence error!!

[David]

On Sat, 2002-08-10 at 12:04, ireena bagai wrote:
> Dear all,
>         When I am trying to minimize a solvated
> peptide, using "CG" as an integrator and
> nstcgsteep=100 with nsteps=500, I am encountering the
> following error. What do the terms in it signify and
> what could be the probable implication? Can anyone
> help
Are you running this in double precision?


> 
> 
> Negative w:  -2.646243016704e+13
> z=  -3.674686500000e+06
> gpa=   9.830848585874e+05, gpb=   4.065340899482e+07
> a=   0.000000000000e+00, b=   9.452861505974e-08
> EpotA=  -2.907907617188e+04, EpotB= 
> -2.907764843750e+04
> Negative number for sqrt encountered
> (-26462430167040.000000)
> Terminating minimization
> 
> writing lowest energy coordinates.
> 
> Conjugate Gradients did not converge in 376 steps
>   Potential Energy  = -2.90791e+04
> Maximum force:  1.13885e+03
> 
> 
> Thanks very much
> regards
> ireena.
> 
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-- 
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://zorn.bmc.uu.se/~spoel
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