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. -- 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.