[gmx-users] SEP again

[Luciane Vieira de Mello]

Dear all,

I have finally sorted out the SEP and PSE problem, adding SEP/PSE topology
to ffgmx. So, I got no more problem with ions.itp, as well.

I minimized the structure after several steps, like pdb2gmx, genbox,
grompp, etc. When suddenly, I got the following message:

[test]$ mdrun -v -s topol.tpr
Back Off! I just backed up ener.edr to ./#ener.edr.5#
Steepest Descents:
   Tolerance         =  1.00000e+02
   Number of steps   =          100
Step=    0, Dmax= 1.0e-02 nm, Epot=          nan Fmax= 1.15039e+05, atom=
5066
Back Off! I just backed up traj.trr to ./#traj.trr.5#
Fatal error: ci = -2147483648 should be in 0 .. 3807 [FILE nsgrid.c, LINE
210]


Any idea what it means?

Thanks in advance.
Luciane


+-------------------------------------------------------------------------+
|                  Dra. Luciane Vieira de Mello Rigden                    |
| e-mail: mello at cenargen.embrapa.br                                       |
| Embrapa Recursos Geneticos e Biotecnologia                              |
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