[gmx-users] Lost particles while sorting

[Mark Abraham]

Hi,

We have had several reports of "lost particles while sorting" but we would
like a .tpr on an issue on redmine.gromacs.org to be able to investigate,
please!

Mark

On Wed, Nov 1, 2017 at 10:19 PM Alex <nedomacho at gmail.com> wrote:

> Hi all,
>
> I am using walls in the cowboy mode, GMX v. 2016.3, system is a porous
> membrane (periodic in XY) with water and ions -- everything works fine with
> pbc=xyz and no walls. With walls, mdrun throws "Software inconsistency
> error: Lost particles while sorting."
>
> mdp exerpt below:
>
> pbc                 = xy
> nwall               = 2
> wall-type           = 12-6
> wall-r-linpot       = 0.0
> wall_atomtype       = opls_996 opls_996
> wall-ewald-zfac     = 3
> periodic_molecules  = yes
> ns_type             =  grid
> rlist               =  1.0
> coulombtype         =  pme
> ewald-geometry      =  3dc
> fourierspacing      =  0.135
> rcoulomb            =  1.0
> rvdw                =  1.0
> vdwtype             =  cut-off
> cutoff-scheme   = Verlet
>
> This uses a custom type "opls_996" properly defined in ffnonbonded of the
> FF (custom OPLSAA). Any suggestions? I can provide more info, if needed.
>
> Thank you,
>
> Alex
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