[gmx-users] Help w.r.t enhancing the node performance for simulation

[Prasanth G, Research Scholar]

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.