[gmx-users] Parallelization scheme and terminology help

Brad Van Oosten bv07ay at brocku.ca
Mon Jan 21 23:50:16 CET 2013

I have been lost in the sea of terminology for installing gromacs with 
multi-processors.   The plan is to upgrade from 4.5.5 to the 4.6 and i 
want the optimal install for my system.  There is a a nice explanaion at 
but the number of different options and terminology has confused me.

I currently have one computer with 2 processor sockets each with 4 cores 
each with 2 threads.  A mouthful which in the end allows for 16 
processes at once(2*4*2).

The way i read the documentation is that MPI is needed for the talk 
between the 2 physical processors, OpenMP does the talk between the 4 
cores in each processor and thread-MPI does the treading? or does 
thread-MPI do everything?

What would be the Parallelization scheme is required?

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