[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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