Hi, 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.
Mark On Wed, Nov 8, 2017 at 7:27 PM Shraddha Parate <parateshrad...@gmail.com> wrote: > 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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
