[gmx-users] Domain Decomposition

Mark Abraham mark.j.abraham at gmail.com
Thu Nov 9 03:33:04 CET 2017


As you have learned, such boundary conditions are only available in the
group scheme, the boundary conditions restrict the number of ranks usable,
and the group scheme prevents OpenMP parallelism being useful. We hope to
relax this in future, but your current options are to run slowly, use
different boundary conditions, or to use different software.


On Wed, Nov 8, 2017 at 7:27 PM Shraddha Parate <parateshraddha at gmail.com>

> Dear Justin,
> I tried using OpenMP parallelization with the following command:
> mdrun -ntmpi 1 -ntomp 1
> which works fine, but if ntomp is increased, I get the below error:-
> *OpenMP threads have been requested with cut-off scheme group, but these
> are only supported with cut-off scheme verlet*
> Is there any other way to do OpenMP parallelization without changing the
> cut-off scheme to Verlet?
> Thank you in advance
> Regards,
> Shraddha Parate
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