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

[Tracy Louise Bolton]

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.

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