[gmx-users] Lost particles while sorting

[Alex]

Mark,

Could you please share your email address, so I can send you the tpr 
privately? I don't want this work to be public just yet, if that's okay.

Thanks,

Alex


On 11/1/2017 4:42 PM, Mark Abraham wrote:
> 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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