[gmx-users] Lost particles while sorting

Alex nedomacho at gmail.com
Wed Nov 1 22:18:41 CET 2017

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,


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