Dear all, I was able to overcome the issue, by introducing the command "mpirun -np x" before the command. Here is the exact command-
mpirun -np 32 gmx_mpi mdrun -v -deffnm md_0_10 -cpi md_0_10.cpt -append -ntomp 4 Thank you. On Fri, Dec 28, 2018 at 12:12 PM Prasanth G, Research Scholar < prasanthgha...@sssihl.edu.in> wrote: > Dear all, > > Though the GROMACS was configured with MPI support during installation. > > installation cmake.txt > <https://drive.google.com/a/sssihl.edu.in/file/d/1Io1QhMJg7x88LhRj6_iTsXdUxZkAmIbV/view?usp=drive_web> > > I am able to use only one MPI process on the node for the simulation. > This happens when i try to use ntmpi > > ntmpi 4 ntomp 8.txt > <https://drive.google.com/a/sssihl.edu.in/file/d/152ea2HmpEL4_gSSn2_A_L0MoIwoTt8iy/view?usp=drive_web> > > I am attaching the md log file and md.mdp of a previous simulation here. > > md.mdp > <https://drive.google.com/a/sssihl.edu.in/file/d/1h6Lsb0MzJ8b3U4jPIMUn3T9DcnIxNvDi/view?usp=drive_web> > > md_0_10.log > <https://drive.google.com/a/sssihl.edu.in/file/d/141LtTSoishQG3Q6mqbHibHCbpXgxA5OS/view?usp=drive_web> > > I am also attaching the nvsmi log > > nvsmi log.txt > <https://drive.google.com/a/sssihl.edu.in/file/d/1Agh_0BsPKw5x5_sTsVShCfAZaOnm7Bud/view?usp=drive_web> > > I had tried to decrease the number of threads for running current > simulation and here are the results > > ntomp 8 > <https://drive.google.com/a/sssihl.edu.in/file/d/1KdlqxWs7peqwftvW1bhsYVAYNZLF6s-H/view?usp=drive_web> > > ntomp 16 > <https://drive.google.com/a/sssihl.edu.in/file/d/1Md3rwKdl8h1WYVMpbON0avQN7ZF46Vl7/view?usp=drive_web> > > ntomp 32 > <https://drive.google.com/a/sssihl.edu.in/file/d/1v5vIu2BbU7zs9HnZw9xMXM29hLkJa2LL/view?usp=drive_web> > > Can you please suggest a solution, as I am currently getting efficiency of > about 2.5ns/day. > Thanks in advance. > > -- > Regards, > Prasanth. > -- Regards, Prasanth. -- 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.