Hi, We need to see your command line in order to have a chance of helping.
Mark On Wed, 4 Sep 2019 at 05:46, Bratin Kumar Das <177cy500.bra...@nitk.edu.in> wrote: > Dear all, > I am running one REMD simulation with 65 replicas. I am using > 130 cores for the simulation. I am getting the following error. > > Fatal error: > Your choice of number of MPI ranks and amount of resources results in using > 16 > OpenMP threads per rank, which is most likely inefficient. The optimum is > usually between 1 and 6 threads per rank. If you want to run with this > setup, > specify the -ntomp option. But we suggest to change the number of MPI > ranks. > > when I am using -ntomp option ...it is throwing another error > > Fatal error: > Setting the number of thread-MPI ranks is only supported with thread-MPI > and > GROMACS was compiled without thread-MPI > > > while GROMACS is compiled with threated-MPI... > > plerase help me in this regard. > -- > 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.