Hi Abhisek, You would need to use another version of gromacs with mpi rather than thread-mpi (installed by adding DGMX_MPI=ON to the cmake command). You could then use the following command
mpirun -np 4 gmx_mpi mdrun -ntomp 16 -npme 0 -v -deffnm em I'm not sure why you are specifying -npme 0 but would suggest you don't do this and instead let the number of separate pme ranks be set automatically. Best wishes James > Hi, > > I'm running gromacs on a cluster configuration as follows: > 1 node = 16 cores > > I'm able to use single node with "gmx mdrun -ntmpi 4 -ntomp 16 -npme 0 -v > -deffnm em" command. > > How can I be able to run on multiple node (I have 20 nodes available) ? > "-nt" is not doing good here. > > > > -- > Abhisek Mondal > > *Research Fellow* > > *Structural Biology and Bioinformatics Division* > *CSIR-Indian Institute of Chemical Biology* > > *Kolkata 700032* > > *INDIA* > -- > 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.