[gmx-users] Multithread run issues

[Mark Abraham]

Hi,

Yeah, but that run is very likely

a) useless because you're just running two copies of the same simulation
because you're not running MPI-enabled mdrun
b) and even if not, less efficient than the thread-MPI version

mdrun -v -nt 2

c) and even if not, likely slightly less efficient than the real-MPI version

mpirun -np 1 mdrun_mpi -v -ntomp 2

top isn't necessarily reporting anything relevant. A CPU can be nominally
idle while waiting for communication, but what does top think about that?

Mark

On Mon, Oct 10, 2016 at 11:47 AM Mahmood Naderan <mahmood.nt at gmail.com>
wrote:

> OK. I understood the  documents.
> Thing that I want is to see two processes (for example) each consumes 100%
> cpu. The command for that is
>
> mpirun -np 2 mdrun -v -nt 1
>
> ​Thanks Mark.​
>
> Regards,
> Mahmood
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