[gmx-users] Fatal Error in mdrun after position restraint completed.

[David van der Spoel]

On Tue, 19 Feb 2002, Tracy Louise Bolton wrote:

>Hi.
>I'm new to this game and I need help.
>I keep getting the message Fatal Error: ci = -1 should be in 0.. -1
>[FILE nsgrid.c, LINE 214] during mdrun after the position restraint has
>been completed.
>
>I'm using a sm peptide in SOL. Some of the input parameters are below.
>The run generates 29,700 steps then produces the error message. Why? A
>colleague thinks it might be a bug as he cannot see any problems with
>temp, energy etc before the error. Program is running single precision.
It could be... Please mail me the tpr file.


>If anyone can help I'd be grateful.
>Ta
>Tracy
>
>Input Parameters:
>   integrator           = md
>   nsteps               = 40000
>   ns_type              = Grid
>   nstlist              = 10
>   ndelta               = 2
>   bDomDecomp           = FALSE
>   decomp_dir           = 0
>   nstcomm              = 1
>   nstlog               = 25
>   nstxout              = 500
>   nstvout              = 500
>   nstfout              = 0
>   nstenergy            = 25
>   nstxtcout            = 25
>   init_t               = 0
>   delta_t              = 0.002
>   xtcprec              = 1000
>   nkx                  = 0
>   nky                  = 0
>   nkz                  = 0
>   pme_order            = 4
>   ewald_rtol           = 1e-05
>   epsilon_surface      = 0
>   optimize_fft         = FALSE
>   ePBC                 = xyz
>   bUncStart            = FALSE
>   etc                  = Berendsen
>   epc                  = Berendsen
>   epctype              = Isotropic
>   tau_p             = 1
>
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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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