[gmx-users] Too many iterations in routine JACOBI

David van der Spoel spoel at xray.bmc.uu.se
Thu Mar 21 15:46:14 CET 2002

On Thu, 21 Mar 2002, Mehmet Suezen wrote:

>Dear List,
>After appling mdrun I have this error:
>Back Off! I just backed up 108CONFIG2773.gro to #108CONFIG2773.gro#
>Fatal error: Numerical Recipes: Too many iterations in routine JACOBI
That is an error in the do_fit routine that is used in 3.0.5 to stop
rotation about the center of mass. In practice it probably means large
forces inducing a large movement

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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