[gmx-users] (no subject)

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 3 08:56:24 CEST 2002

On Thu, 2002-10-03 at 03:40, 刘 松柏 wrote:
            Box[    0]={         NaN,          NaN,          NaN}
            Box[    1]={         NaN,          NaN,          NaN}
            Box[    2]={         NaN,          NaN,    & nbsp;     NaN}
         Can not fix pbc.
Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 210]
********************end mdrun output**************
Of course I looked at the box size but at the last recorded step it is
OK. Any
ideas, suggestions, help?
Do you have nay of the bix edges which is very close to the cut-off? i.e
box 3 nm and cut-off 1.5m, ? In that case pressure coupling can make
problems if it's too tight.

If not, is the problem reproducible? If you just rerun the same tpr on
the same machine does it crash again at the same place? If not you may
have hardware problems.
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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