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.