[gmx-users] Replica Exchange: Threads vs MPI

Steve Seibold stevesei at ymail.com
Mon Apr 6 16:31:35 CEST 2015

I apologize if this is a really crazy question; I just want to be sure that I understand everything.

I am assuming after reading the Replica Exchange from the on-line gromacs site that you cannot run, perform this method with multiple threads on one one system. You must have several machines with so many cores each to run it...

The mpi code forces you to do this correct??

I am already running mdrun which uses all my cores on one machine and I thought Rep. Exch. would do the same, but I believe that is incorrect..right??


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