[gmx-users] Water molecule can not be settled

[Mark Abraham]

Hi,

Run with one rank, e.g. gmx mdrun -ntmpi 1

Mark

On Thu, Jun 30, 2016 at 6:11 PM zeineb SI CHAIB <zeineb-14 at hotmail.com>
wrote:

> Dear Mark,
>
> Thank you for your orientation. I looked in Google and based on what you
> advised me, I prepared the following mdp file
>
> integrator = steep
> nsteps = 1000
> emtol = 1000.0
> emstep = 0.01
> energygrps    = system
>
> pbc         = no
> nstlist = 0
> ns-type = simple
> rlist       = 0
>
> cutoff-scheme = group
> coulombtype              = cut-off
> rcoulomb                 = 0
> vdw-type                 = Cut-off
> rvdw                     = 0
>
>
> However, I'm working with GROMACS 5.1.2 and apparently some combinaisons
> doesn't work. When I run EM with these mdp parameters I got the following
> error:
>
> Fatal error:
> Domain decomposition does not support simple neighbour searching, use grid
> searching or run with one MPI rank
>
> Is there a problem with these parameters?
>
> Zeineb
>
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